This file contains prediction for the invisible validation set

Data taken from file #ValidationSet.txt

The average of DefectSMILES =     0.00429
Substance falls into domain of applicability if DefectSMILES <      0.00857

Rm2(x,y) calculation for validation set from input file
n           =    2511
r2          =    0.9385
r02         =    0.9370
rr02        =    0.9383
(r2-r02)/r2 =    0.0016 should be < 0.1
(r2-rr02)/r2=    0.0002 should be < 0.1
k           =    0.9779 should be 0.85 <  k < 1.15
kk          =    1.0005 should be 0.85 < kk < 1.15
Rm2(test)   =    0.9021 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =    2511
r2          =    0.9385
r02         =    0.9383
rr02        =    0.9370
(r2-r02)/r2 =    0.0002 should be < 0.1
(r2-rr02)/r2=    0.0016 should be < 0.1
k           =    1.0005 should be 0.85 <  k < 1.15
kk          =    0.9779 should be 0.85 < kk < 1.15
R*m2(test)  =    0.9273 should be > 0.5

Average Rm2 = 0.9147 should be larger 0.5
Delta Rm2 = 0.0253 should be lower 0.2

IIC(validation)             =   0.9630
CII(validation)             =   0.9605
RMSE(validation)            =   0.3902
MAE(validation)             =   0.3131
CCC(validation)             =   0.9685
Y-randomization(validation) =   0.0004
q2(validation)              =   0.9384
CCCP                        =   0.8665

The number of active (not blocked) attributes      =38

Set:        CAS  :SMILES                                                                                                                                  :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:        50-12-4:O=C2NC(c1ccccc1)(C(=O)N2C)CC                                                                                                            :      2.5664:      1.6900:      1.3920:      0.2980:      0.0004:    YES   
*:        50-21-5:O=C(O)C(O)C                                                                                                                             :     -1.0533:     -0.7200:     -0.3151:     -0.4049:      0.0001:    YES   
*:        50-27-1:Oc1ccc2c(c1)CCC3C2CCC4(C)(C(O)C(O)CC34)                                                                                                 :      6.5048:      2.4500:      3.2494:     -0.7994:      0.0011:    YES   
*:        50-30-6:O=C(O)c1c(cccc1Cl)Cl                                                                                                                    :      4.9721:      2.2300:      2.5266:     -0.2966:      0.0004:    YES   
*:        50-35-1:O=C3NC(=O)C(N2C(=O)c1ccccc1C2(=O))CC3                                                                                                   :     -0.7036:      0.3300:     -0.1502:      0.4802:      0.0007:    YES   
*:        50-37-3:O=C(N(CC)CC)C4C=C3c2cccc1[nH]cc(c12)CC3N(C)C4                                                                                           :      5.7492:      2.9500:      2.8930:      0.0570:      0.0012:    YES   
*:        50-48-6:c1ccc3c(c1)C(=CCCN(C)C)c2ccccc2CC3                                                                                                      :     10.0074:      4.9200:      4.9013:      0.0187:      0.0008:    YES   
*:        50-49-7:c1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C                                                                                                       :      8.4254:      4.8000:      4.1552:      0.6448:      0.0007:    YES   
*:        50-79-3:O=C(O)c1cc(ccc1Cl)Cl                                                                                                                    :      4.9721:      2.8200:      2.5266:      0.2934:      0.0004:    YES   
*:        50-89-5:O=C1NC(=O)N(C=C1C)C2OC(CO)C(O)C2                                                                                                        :     -2.2738:     -0.9300:     -0.8908:     -0.0392:      0.0004:    YES   
*:        50-91-9:O=C1NC(=O)N(C=C1(F))C2OC(CO)C(O)C2                                                                                                      :     -2.4211:     -1.1600:     -0.9602:     -0.1998:      0.0004:    YES   
*:        51-17-2:n1c[nH]c2ccccc12                                                                                                                        :      2.3319:      1.3200:      1.2814:      0.0386:      0.0003:    YES   
*:        51-36-5:O=C(O)c1cc(cc(c1)Cl)Cl                                                                                                                  :      5.1766:      3.0000:      2.6230:      0.3770:      0.0004:    YES   
*:        51-79-6:O=C(OCC)N                                                                                                                               :     -1.4678:     -0.1500:     -0.5106:      0.3606:      0.0001:    YES   
*:        52-24-4:N1(CC1)P(N2CC2)(N3CC3)=S                                                                                                                :     -0.3032:      0.5300:      0.0386:      0.4914:      0.0004:    YES   
*:        53-16-7:O=C2CCC3C4CCc1cc(O)ccc1C4(CCC23(C))                                                                                                     :      6.8489:      3.1300:      3.4117:     -0.2817:      0.0011:    YES   
*:        53-41-8:O=C2CCC3C4CCC1CC(O)CCC1(C)C4(CCC23(C))                                                                                                  :      7.1848:      3.6900:      3.5701:      0.1199:      0.0010:    YES   
*:        53-79-2:O=C(NC1C(O)C(OC1(CO))n3cnc2c3(ncnc2N(C)C))C(N)Cc4ccc(OC)cc4                                                                             :      1.5032:      0.0300:      0.8906:     -0.8606:      0.0013:    YES   
*:        54-32-0:O=C(Oc1cc(c(OCCN(C)C)cc1C)C(C)C)C                                                                                                       :      6.6568:      3.1700:      3.3211:     -0.1511:      0.0005:    YES   
*:        54-42-2:O=C1NC(=O)N(C=C1I)C2OC(CO)C(O)C2                                                                                                        :     -2.5021:     -0.9600:     -0.9984:      0.0384:      0.0006:    YES   
*:        55-22-1:O=C(O)c1ccncc1                                                                                                                          :      1.1861:      0.3200:      0.7410:     -0.4210:      0.0003:    YES   
*:        56-23-5:C(Cl)(Cl)(Cl)Cl                                                                                                                         :      5.7391:      2.8300:      2.8883:     -0.0583:      0.0004:    YES   
*:        56-91-7:O=C(O)c1ccc(cc1)CN                                                                                                                      :      2.1097:      1.0300:      1.1766:     -0.1466:      0.0003:    YES   
*:        57-24-9:O=C2N6c1ccccc1C57(CCN4CC3=CCOC(C2)C(C3CC45)C67)                                                                                         :      1.7587:      1.9300:      1.0110:      0.9190:      0.0024:    YES   
*:        57-42-1:O=C(OCC)C2(c1ccccc1)(CCN(C)CC2)                                                                                                         :      6.1208:      2.7200:      3.0683:     -0.3483:      0.0005:    YES   
*:        58-00-4:Oc1ccc4c(c1(O))c2cccc3c2C(N(C)CC3)C4                                                                                                    :      5.9589:      2.3000:      2.9920:     -0.6920:      0.0011:    YES   
*:        58-14-0:n1c(nc(c(c1N)c2ccc(cc2)Cl)CC)N                                                                                                          :      5.5326:      2.6900:      2.7909:     -0.1009:      0.0005:    YES   
*:        58-19-5:O=C2CC3CCC1C4CCC(O)C4(C)(CCC1C3(C)(CC2C))                                                                                               :      8.0082:      3.9900:      3.9585:      0.0315:      0.0010:    YES   
*:        58-22-0:O=C4C=C3CCC1C(CCC2(C)(C(O)CCC12))C3(C)CC4                                                                                               :      7.1243:      3.3200:      3.5416:     -0.2216:      0.0010:    YES   
*:        58-38-8:c1ccc3c(c1)N(c2cc(ccc2S3)Cl)CCCN4CCN(C)CC4                                                                                              :      9.4003:      4.8800:      4.6150:      0.2650:      0.0013:    YES   
*:        58-40-2:c1ccc3c(c1)N(c2ccccc2S3)CCCN(C)C                                                                                                        :      8.0653:      4.5500:      3.9854:      0.5646:      0.0007:    YES   
*:        58-90-2:Oc1c(cc(c(c1Cl)Cl)Cl)Cl                                                                                                                 :      8.0940:      4.4500:      3.9989:      0.4511:      0.0006:    YES   
*:        58-93-5:O=S(=O)(N)c1cc2c(cc1Cl)NCNS2(=O)(=O)                                                                                                    :     -1.0312:     -0.0700:     -0.3048:      0.2348:      0.0006:    YES   
*:        59-07-4:O=C(O)c1ccc(N)cc1(OCC)                                                                                                                  :      1.9151:      0.9900:      1.0848:     -0.0948:      0.0003:    YES   
*:        59-40-5:O=S(=O)(Nc1nc2ccccc2(nc1))c3ccc(N)cc3                                                                                                   :      2.7534:      1.6800:      1.4802:      0.1998:      0.0008:    YES   
*:        59-46-1:O=C(OCCN(CC)CC)c1ccc(N)cc1                                                                                                              :      4.1809:      2.1400:      2.1534:     -0.0134:      0.0004:    YES   
*:        59-47-2:OCC(O)COc1ccccc1C                                                                                                                       :      3.6181:      1.4100:      1.8880:     -0.4780:      0.0003:    YES   
*:        59-63-2:O=C(NNCc1ccccc1)c2noc(c2)C                                                                                                              :      3.4781:      1.4900:      1.8220:     -0.3320:      0.0006:    YES   
*:        59-89-2:O=NN1CCOCC1                                                                                                                             :     -2.4908:     -0.4400:     -0.9931:      0.5531:      0.0002:    YES   
*:        60-34-4:NNC                                                                                                                                     :     -1.8372:     -1.0500:     -0.6849:     -0.3651:      0.0000:    YES   
*:        60-57-1:O1C2C1C3CC2C4C3C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl                                                                                          :     10.4928:      5.3000:      5.1302:      0.1698:      0.0020:    YES   
*:        60-99-1:O(c1ccc3c(c1)N(c2ccccc2S3)CC(C)CN(C)C)C                                                                                                 :      8.6941:      4.6800:      4.2820:      0.3980:      0.0008:    YES   
*:        61-32-5:O=C(O)C3N2C(=O)C(NC(=O)c1c(OC)cccc1(OC))C2SC3(C)(C)                                                                                     :      1.6970:      1.2200:      0.9819:      0.2381:      0.0008:    YES   
*:        61-54-1:NCCc2c[nH]c1ccccc12                                                                                                                     :      3.6700:      1.5500:      1.9124:     -0.3624:      0.0004:    YES   
*:        61-80-3:n1c(oc2ccc(cc12)Cl)N                                                                                                                    :      3.8585:      2.4600:      2.0014:      0.4586:      0.0005:    YES   
*:        62-44-2:O=C(Nc1ccc(OCC)cc1)C                                                                                                                    :      3.3476:      1.5800:      1.7604:     -0.1804:      0.0003:    YES   
*:        62-53-3:Nc1ccccc1                                                                                                                               :      2.7639:      0.9000:      1.4851:     -0.5851:      0.0002:    YES   
*:        62-67-9:Oc5ccc4c1c5(OC2C(O)C=CC3C(N(CC=C)CCC123)C4)                                                                                             :      4.8195:      1.8600:      2.4546:     -0.5946:      0.0017:    YES   
*:        62-73-7:O=P(OC=C(Cl)Cl)(OC)OC                                                                                                                   :      1.6488:      1.4700:      0.9592:      0.5108:      0.0004:    YES   
*:        62-75-9:O=NN(C)C                                                                                                                                :     -2.2968:     -0.5700:     -0.9016:      0.3316:      0.0001:    YES   
*:        63-25-2:O=C(Oc1cccc2ccccc12)NC                                                                                                                  :      3.9755:      2.3600:      2.0565:      0.3035:      0.0005:    YES   
*:        63-98-9:O=C(N)NC(=O)Cc1ccccc1                                                                                                                   :      1.2356:      0.8700:      0.7643:      0.1057:      0.0004:    YES   
*:        64-13-1:O(c1ccc(cc1)CC(N)C)C                                                                                                                    :      4.8351:      1.7700:      2.4620:     -0.6920:      0.0003:    YES   
*:        64-19-7:O=C(O)C                                                                                                                                 :     -0.8587:     -0.1700:     -0.2234:      0.0534:      0.0001:    YES   
*:        64-39-1:O=C(OC2(c1ccccc1)(CC(N(C)CC2(C))C))CC                                                                                                   :      7.7677:      3.1300:      3.8450:     -0.7150:      0.0005:    YES   
*:        65-45-2:O=C(N)c1ccccc1(O)                                                                                                                       :      1.4907:      1.2800:      0.8847:      0.3953:      0.0003:    YES   
*:        67-52-7:O=C1NC(=O)CC(=O)N1                                                                                                                      :     -3.6298:     -1.4700:     -1.5303:      0.0603:      0.0002:    YES   
*:        67-63-0:OC(C)C                                                                                                                                  :      1.0433:      0.0500:      0.6737:     -0.6237:      0.0001:    YES   
*:        67-66-3:C(Cl)(Cl)Cl                                                                                                                             :      4.4079:      1.9700:      2.2605:     -0.2905:      0.0003:    YES   
*:        68-11-1:O=C(O)CS                                                                                                                                :      0.0192:      0.0900:      0.1906:     -0.1006:      0.0001:    YES   
*:        68-76-8:O=C1C=C(C(=O)C(=C1N2CC2)N3CC3)N4CC4                                                                                                     :     -1.8316:     -0.1300:     -0.6822:      0.5522:      0.0010:    YES   
*:        70-00-8:O=C1NC(=O)N(C=C1C(F)(F)F)C2OC(CO)C(O)C2                                                                                                 :     -1.0633:     -0.4600:     -0.3199:     -0.1401:      0.0004:    YES   
*:        71-23-8:OCCC                                                                                                                                    :      0.8388:      0.2500:      0.5772:     -0.3272:      0.0001:    YES   
*:        71-33-0:O=C1N=CNC(=O)N1                                                                                                                         :     -4.6633:     -1.8700:     -2.0177:      0.1477:      0.0002:    YES   
*:        71-41-0:OCCCCC                                                                                                                                  :      2.0767:      1.5100:      1.1610:      0.3490:      0.0001:    YES   
*:        71-43-2:c1ccccc1                                                                                                                                :      3.9919:      2.1300:      2.0643:      0.0657:      0.0002:    YES   
*:        72-55-9:c1cc(ccc1C(c2ccc(cc2)Cl)=C(Cl)Cl)Cl                                                                                                     :     13.7602:      6.5100:      6.6712:     -0.1612:      0.0008:    YES   
*:        73-24-5:n1cnc2[nH]cnc2(c1N)                                                                                                                     :     -1.3481:     -0.0700:     -0.4542:      0.3842:      0.0003:    YES   
*:        73-48-3:O=S(=O)(N)c1cc2c(cc1C(F)(F)F)NC(NS2(=O)(=O))Cc3ccccc3                                                                                   :      3.1690:      1.8900:      1.6762:      0.2138:      0.0009:    YES   
*:        74-95-3:C(Br)Br                                                                                                                                 :      3.1887:      1.7000:      1.6855:      0.0145:      0.0002:    YES   
*:        74-96-4:CCBr                                                                                                                                    :      2.4205:      1.6100:      1.3232:      0.2868:      0.0001:    YES   
*:        74-97-5:C(Cl)Br                                                                                                                                 :      3.1327:      1.4100:      1.6591:     -0.2491:      0.0002:    YES   
*:        75-00-3:CCCl                                                                                                                                    :      2.3646:      1.4300:      1.2968:      0.1332:      0.0001:    YES   
*:        75-09-2:C(Cl)Cl                                                                                                                                 :      3.0768:      1.2500:      1.6327:     -0.3827:      0.0002:    YES   
*:        75-21-8:O1CC1                                                                                                                                   :      0.0105:     -0.3000:      0.1865:     -0.4865:      0.0001:    YES   
*:        75-25-2:C(Br)(Br)Br                                                                                                                             :      4.5758:      2.4000:      2.3397:      0.0603:      0.0003:    YES   
*:        75-26-3:CC(C)Br                                                                                                                                 :      3.2440:      2.1400:      1.7115:      0.4285:      0.0001:    YES   
*:        75-31-0:NC(C)C                                                                                                                                  :      0.8333:      0.2600:      0.5746:     -0.3146:      0.0001:    YES   
*:        75-45-6:FC(F)Cl                                                                                                                                 :      2.4844:      1.0800:      1.3533:     -0.2733:      0.0001:    YES   
*:        75-50-3:N(C)(C)C                                                                                                                                :      1.0378:      0.1600:      0.6710:     -0.5110:      0.0001:    YES   
*:        75-56-9:O1CC1C                                                                                                                                  :      0.6294:      0.0300:      0.4784:     -0.4484:      0.0001:    YES   
*:        75-63-8:FC(F)(F)Br                                                                                                                              :      3.0121:      1.8600:      1.6022:      0.2578:      0.0002:    YES   
*:        75-65-0:OC(C)(C)C                                                                                                                               :      1.8668:      0.3500:      1.0620:     -0.7120:      0.0001:    YES   
*:        75-69-4:FC(Cl)(Cl)Cl                                                                                                                            :      4.6751:      2.5300:      2.3865:      0.1435:      0.0003:    YES   
*:        75-73-0:FC(F)(F)F                                                                                                                               :      2.0966:      1.1800:      1.1704:      0.0096:      0.0001:    YES   
*:        75-89-8:FC(F)(F)CO                                                                                                                              :      1.4303:      0.4100:      0.8562:     -0.4462:      0.0001:    YES   
*:        75-97-8:O=C(C)C(C)(C)C                                                                                                                          :      3.0442:      1.2000:      1.6173:     -0.4173:      0.0001:    YES   
*:        76-06-2:O=[N+]([O-])C(Cl)(Cl)Cl                                                                                                                 :      3.9200:      2.0900:      2.0304:      0.0596:      0.0004:    YES   
*:        76-16-4:FC(F)(F)C(F)(F)F                                                                                                                        :      3.6589:      2.0000:      1.9072:      0.0928:      0.0001:    YES   
*:        76-41-5:O=C1CCC5(O)(C4N(C)CCC25(c3c(OC12)c(O)ccc3C4))                                                                                           :      3.2375:      0.8300:      1.7085:     -0.8785:      0.0017:    YES   
*:        77-07-6:Oc1ccc2c(c1)C34(CCN(C)C(C2)C4(CCCC3))                                                                                                   :      6.6939:      3.1100:      3.3386:     -0.2286:      0.0010:    YES   
*:        77-32-7:O=C1NC(NC(=O)C1(CC)CC)=S                                                                                                                :      0.9464:      1.5000:      0.6280:      0.8720:      0.0003:    YES   
*:        77-67-8:O=C1NC(=O)C(C)(C1)CC                                                                                                                    :      0.9427:      0.3800:      0.6262:     -0.2462:      0.0002:    YES   
*:        77-71-4:O=C1NC(=O)C(N1)(C)C                                                                                                                     :     -1.5233:     -0.4800:     -0.5368:      0.0568:      0.0002:    YES   
*:        78-48-8:O=P(SCCCC)(SCCCC)SCCCC                                                                                                                  :     10.0953:      5.7000:      4.9428:      0.7572:      0.0003:    YES   
*:        79-08-3:O=C(O)CBr                                                                                                                               :      0.3240:      0.4100:      0.3344:      0.0756:      0.0002:    YES   
*:        79-11-8:O=C(O)CCl                                                                                                                               :      0.2680:      0.2200:      0.3080:     -0.0880:      0.0002:    YES   
*:        79-14-1:O=C(O)CO                                                                                                                                :     -1.8767:     -1.1100:     -0.7035:     -0.4065:      0.0001:    YES   
*:        79-31-2:O=C(O)C(C)C                                                                                                                             :      0.5838:      0.9400:      0.4569:      0.4831:      0.0001:    YES   
*:        79-41-4:O=C(O)C(=C)C                                                                                                                            :      0.3188:      0.9300:      0.3319:      0.5981:      0.0001:    YES   
*:        79-46-9:O=[N+]([O-])C(C)C                                                                                                                       :      1.5735:      0.9300:      0.9237:      0.0063:      0.0002:    YES   
*:        80-05-7:Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C                                                                                                           :      8.1014:      3.3200:      4.0024:     -0.6824:      0.0005:    YES   
*:        80-35-3:O=S(=O)(Nc1nnc(OC)cc1)c2ccc(N)cc2                                                                                                       :      1.0808:      0.3200:      0.6913:     -0.3713:      0.0005:    YES   
*:        80-58-0:O=C(O)C(CC)Br                                                                                                                           :      1.7664:      1.4200:      1.0147:      0.4053:      0.0002:    YES   
*:        80-70-6:N=C(N(C)C)N(C)C                                                                                                                         :     -0.2409:      0.4100:      0.0680:      0.3420:      0.0002:    YES   
*:        81-20-9:O=[N+]([O-])c1c(cccc1C)C                                                                                                                :      4.9465:      2.9500:      2.5145:      0.4355:      0.0004:    YES   
*:        82-68-8:O=[N+]([O-])c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl                                                                                                  :      9.9553:      4.6400:      4.8768:     -0.2368:      0.0008:    YES   
*:        82-86-0:O=C1C(=O)c3cccc2cccc1c23                                                                                                                :      3.4112:      1.9500:      1.7904:      0.1596:      0.0006:    YES   
*:        83-12-5:O=C2c3ccccc3(C(=O)C2(c1ccccc1))                                                                                                         :      5.8396:      2.9000:      2.9357:     -0.0357:      0.0007:    YES   
*:        83-56-7:Oc1cccc2c(O)cccc12                                                                                                                      :      4.2306:      1.9400:      2.1769:     -0.2369:      0.0004:    YES   
*:        85-34-7:O=C(O)Cc1c(ccc(c1Cl)Cl)Cl                                                                                                               :      6.9222:      3.2000:      3.4463:     -0.2463:      0.0006:    YES   
*:        86-35-1:O=C2NC(c1ccccc1)C(=O)N2CC                                                                                                               :      1.7429:      1.0500:      1.0036:      0.0464:      0.0004:    YES   
*:        86-54-4:n1nc(NN)c2ccccc2(c1)                                                                                                                    :      1.3586:      1.0000:      0.8224:      0.1776:      0.0003:    YES   
*:        86-57-7:O=[N+]([O-])c2cccc1ccccc12                                                                                                              :      5.5743:      3.1900:      2.8106:      0.3794:      0.0005:    YES   
*:        86-81-7:O=Cc1cc(OC)c(OC)c(OC)c1                                                                                                                 :      2.7441:      1.3900:      1.4758:     -0.0858:      0.0004:    YES   
*:        86-87-3:O=C(O)Cc2cccc1ccccc12                                                                                                                   :      5.2035:      2.2400:      2.6357:     -0.3957:      0.0004:    YES   
*:        86-98-6:n1ccc(c2ccc(cc12)Cl)Cl                                                                                                                  :      7.3963:      3.5700:      3.6699:     -0.0999:      0.0005:    YES   
*:        87-51-4:O=C(O)Cc2c[nH]c1ccccc12                                                                                                                 :      2.8015:      1.4100:      1.5028:     -0.0928:      0.0004:    YES   
*:        87-64-9:Oc1c(cccc1Cl)C                                                                                                                          :      4.9240:      2.8000:      2.5039:      0.2961:      0.0003:    YES   
*:        88-04-0:Oc1cc(c(c(c1)C)Cl)C                                                                                                                     :      5.9519:      3.2700:      2.9887:      0.2813:      0.0003:    YES   
*:        88-13-1:O=C(O)c1ccsc1                                                                                                                           :      1.8696:      1.5000:      1.0634:      0.4366:      0.0003:    YES   
*:        88-16-4:FC(F)(F)c1ccccc1Cl                                                                                                                      :      6.9480:      3.5300:      3.4585:      0.0715:      0.0004:    YES   
*:        88-18-6:Oc1ccccc1C(C)(C)C                                                                                                                       :      5.8587:      3.3100:      2.9447:      0.3653:      0.0003:    YES   
*:        88-19-7:O=S(=O)(N)c1ccccc1C                                                                                                                     :      2.1036:      0.8400:      1.1737:     -0.3337:      0.0003:    YES   
*:        88-65-3:O=C(O)c1ccccc1Br                                                                                                                        :      3.6969:      2.2000:      1.9252:      0.2748:      0.0004:    YES   
*:        88-69-7:Oc1ccccc1C(C)C                                                                                                                          :      5.0353:      2.8800:      2.5563:      0.3237:      0.0003:    YES   
*:        88-75-5:O=[N+]([O-])c1ccccc1(O)                                                                                                                 :      2.6905:      1.7900:      1.4505:      0.3395:      0.0004:    YES   
*:        88-89-1:O=[N+]([O-])c1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                     :      2.1237:      1.3300:      1.1832:      0.1468:      0.0007:    YES   
*:        88-99-3:O=C(O)c1ccccc1(C(=O)O)                                                                                                                  :      1.2412:      0.7300:      0.7670:     -0.0370:      0.0003:    YES   
*:        89-24-7:O=C1NC(=O)C(N1)c2ccccc2                                                                                                                 :      0.5050:      0.4600:      0.4198:      0.0402:      0.0004:    YES   
*:        89-59-8:O=[N+]([O-])c1cc(ccc1C)Cl                                                                                                               :      5.4542:      3.0500:      2.7539:      0.2961:      0.0005:    YES   
*:        89-64-5:O=[N+]([O-])c1cc(ccc1(O))Cl                                                                                                             :      4.0216:      2.4600:      2.0783:      0.3817:      0.0005:    YES   
*:        89-68-9:Oc1cc(c(cc1C(C)C)Cl)C                                                                                                                   :      7.1899:      3.9200:      3.5725:      0.3475:      0.0004:    YES   
*:        89-78-1:OC1CC(C)CCC1(C(C)C)                                                                                                                     :      5.5756:      3.3300:      2.8112:      0.5188:      0.0002:    YES   
*:        89-81-6:O=C1C=C(C)CCC1C(C)C                                                                                                                     :      4.8412:      2.8500:      2.4648:      0.3852:      0.0003:    YES   
*:        90-01-7:Oc1ccccc1CO                                                                                                                             :      2.5748:      0.7300:      1.3959:     -0.6659:      0.0002:    YES   
*:        90-12-0:c1ccc2c(c1)cccc2C                                                                                                                       :      6.8857:      3.8700:      3.4290:      0.4410:      0.0004:    YES   
*:        90-15-3:Oc1cccc2ccccc12                                                                                                                         :      5.0442:      2.8500:      2.5605:      0.2895:      0.0004:    YES   
*:        90-30-2:c1ccc(cc1)Nc3cccc2ccccc23                                                                                                               :      7.7126:      4.2000:      3.8191:      0.3809:      0.0007:    YES   
*:        90-33-5:O=C2Oc1cc(O)ccc1C(=C2)C                                                                                                                 :      2.5621:      1.9000:      1.3899:      0.5101:      0.0004:    YES   
*:        90-41-5:Nc1ccccc1c2ccccc2                                                                                                                       :      6.2346:      2.8400:      3.1220:     -0.2820:      0.0004:    YES   
*:        90-43-7:Oc1ccccc1c2ccccc2                                                                                                                       :      6.4446:      3.0900:      3.2210:     -0.1310:      0.0004:    YES   
*:        90-94-8:O=C(c1ccc(cc1)N(C)C)c2ccc(cc2)N(C)C                                                                                                     :      7.8408:      3.8700:      3.8795:     -0.0095:      0.0006:    YES   
*:        91-23-6:O=[N+]([O-])c1ccccc1(OC)                                                                                                                :      3.3095:      1.7300:      1.7424:     -0.0124:      0.0004:    YES   
*:        91-46-3:O(c1cc(ccc1C(C)C)C)CCN(C)C                                                                                                              :      7.5155:      3.7900:      3.7261:      0.0639:      0.0004:    YES   
*:        91-57-6:c1ccc2cc(ccc2(c1))C                                                                                                                     :      7.0902:      3.8600:      3.5255:      0.3345:      0.0004:    YES   
*:        91-59-8:Nc1ccc2ccccc2(c1)                                                                                                                       :      5.0386:      2.2800:      2.5579:     -0.2779:      0.0004:    YES   
*:        91-63-4:n1c2ccccc2(ccc1C)                                                                                                                       :      5.5575:      2.5900:      2.8026:     -0.2126:      0.0003:    YES   
*:        91-76-9:n1c(nc(nc1N)c2ccccc2)N                                                                                                                  :      1.4309:      1.3600:      0.8564:      0.5036:      0.0004:    YES   
*:        91-80-5:n1ccccc1N(Cc2cccs2)CCN(C)C                                                                                                              :      6.5374:      2.8700:      3.2648:     -0.3948:      0.0005:    YES   
*:        91-84-9:n1ccccc1N(Cc2ccc(OC)cc2)CCN(C)C                                                                                                         :      6.9875:      3.2700:      3.4771:     -0.2071:      0.0005:    YES   
*:        91-94-1:Nc1ccc(cc1Cl)c2ccc(N)c(c2)Cl                                                                                                            :      7.8733:      3.5100:      3.8948:     -0.3848:      0.0006:    YES   
*:        92-43-3:O=C2NN(c1ccccc1)CC2                                                                                                                     :      1.5835:      0.8900:      0.9284:     -0.0384:      0.0003:    YES   
*:        92-44-4:Oc1cc2ccccc2(cc1(O))                                                                                                                    :      4.4351:      2.2400:      2.2733:     -0.0333:      0.0004:    YES   
*:        92-55-7:O=C(OC(OC(=O)C)c1oc(cc1)[N+](=O)[O-])C                                                                                                  :      1.6317:      1.0600:      0.9511:      0.1089:      0.0006:    YES   
*:        92-85-3:c1ccc3c(c1)Sc2ccccc2S3                                                                                                                  :      7.8955:      4.4700:      3.9053:      0.5647:      0.0006:    YES   
*:        92-93-3:O=[N+]([O-])c1ccc(cc1)c2ccccc2                                                                                                          :      7.1793:      3.8200:      3.5675:      0.2525:      0.0006:    YES   
*:        93-02-7:O=Cc1cc(OC)ccc1(OC)                                                                                                                     :      2.9387:      1.9100:      1.5675:      0.3425:      0.0003:    YES   
*:        93-55-0:O=C(c1ccccc1)CC                                                                                                                         :      4.7703:      2.1900:      2.4314:     -0.2414:      0.0003:    YES   
*:        93-72-1:O=C(O)C(Oc1cc(c(cc1Cl)Cl)Cl)C                                                                                                           :      6.7276:      3.8000:      3.3545:      0.4455:      0.0006:    YES   
*:        93-76-5:O=C(O)COc1cc(c(cc1Cl)Cl)Cl                                                                                                              :      5.9042:      3.3100:      2.9662:      0.3438:      0.0006:    YES   
*:        93-98-1:O=C(Nc1ccccc1)c2ccccc2                                                                                                                  :      5.7750:      2.6200:      2.9052:     -0.2852:      0.0005:    YES   
*:        94-02-0:O=C(OCC)CC(=O)c1ccccc1                                                                                                                  :      3.9116:      1.8700:      2.0264:     -0.1564:      0.0004:    YES   
*:        94-09-7:O=C(OCC)c1ccc(N)cc1                                                                                                                     :      2.7287:      1.8600:      1.4685:      0.3915:      0.0003:    YES   
*:        94-44-0:O=C(OCc1ccccc1)c2cnccc2                                                                                                                 :      5.2758:      2.4000:      2.6698:     -0.2698:      0.0005:    YES   
*:        94-47-3:O=C(OCCc1ccccc1)c2ccccc2                                                                                                                :      7.2230:      4.0100:      3.5881:      0.4219:      0.0005:    YES   
*:        94-71-3:Oc1ccccc1(OCC)                                                                                                                          :      3.3982:      1.6800:      1.7843:     -0.1043:      0.0003:    YES   
*:        94-82-6:O=C(O)CCCOc1ccc(cc1Cl)Cl                                                                                                                :      5.8109:      3.5300:      2.9222:      0.6078:      0.0005:    YES   
*:        95-13-6:c1ccc2c(c1)C=CC2                                                                                                                        :      5.0577:      2.9200:      2.5669:      0.3531:      0.0003:    YES   
*:        95-15-8:c1ccc2c(c1)ccs2                                                                                                                         :      5.6220:      3.1200:      2.8331:      0.2869:      0.0004:    YES   
*:        95-16-9:n1csc2ccccc12                                                                                                                           :      4.0893:      2.0100:      2.1102:     -0.1002:      0.0003:    YES   
*:        95-47-6:c1ccc(c(c1)C)C                                                                                                                          :      5.6388:      3.1200:      2.8410:      0.2790:      0.0002:    YES   
*:        95-48-7:Oc1ccccc1C                                                                                                                              :      3.5928:      1.9500:      1.8761:      0.0739:      0.0002:    YES   
*:        95-50-1:c1ccc(c(c1)Cl)Cl                                                                                                                        :      6.6542:      3.4300:      3.3199:      0.1101:      0.0004:    YES   
*:        95-56-7:Oc1ccccc1Br                                                                                                                             :      4.1565:      2.3500:      2.1419:      0.2081:      0.0003:    YES   
*:        95-57-8:Oc1ccccc1Cl                                                                                                                             :      4.1005:      2.1500:      2.1155:      0.0345:      0.0003:    YES   
*:        95-65-8:Oc1ccc(c(c1)C)C                                                                                                                         :      4.6208:      2.2300:      2.3609:     -0.1309:      0.0003:    YES   
*:        95-72-7:c1cc(c(cc1C)Cl)C                                                                                                                        :      6.7655:      3.8600:      3.3724:      0.4876:      0.0003:    YES   
*:        95-88-5:Oc1ccc(c(O)c1)Cl                                                                                                                        :      3.4915:      1.8000:      1.8283:     -0.0283:      0.0003:    YES   
*:        96-12-8:C(C(CBr)Br)Cl                                                                                                                           :      5.7578:      2.9600:      2.8971:      0.0629:      0.0003:    YES   
*:        96-22-0:O=C(CC)CC                                                                                                                               :      2.0163:      0.9900:      1.1325:     -0.1425:      0.0001:    YES   
*:        96-29-7:ON=C(C)CC                                                                                                                               :      0.1692:      0.6300:      0.2614:      0.3686:      0.0001:    YES   
*:        96-33-3:O=C(OC)C=C                                                                                                                              :      0.1143:      0.8000:      0.2355:      0.5645:      0.0001:    YES   
*:        96-43-5:c1cc(Cl)sc1                                                                                                                             :      4.6784:      2.5400:      2.3880:      0.1520:      0.0003:    YES   
*:        96-50-4:n1ccsc1N                                                                                                                                :      0.7910:      0.3800:      0.5546:     -0.1746:      0.0002:    YES   
*:        96-64-0:O=P(F)(OC(C)C(C)(C)C)C                                                                                                                  :      4.2296:      1.7800:      2.1764:     -0.3964:      0.0002:    YES   
*:        97-00-7:O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])Cl                                                                                                  :      4.5518:      2.1700:      2.3283:     -0.1583:      0.0006:    YES   
*:        98-05-5:O=[As](O)(O)c1ccccc1                                                                                                                    :      1.0818:      0.0600:      0.6918:     -0.6318:      0.0003:    YES   
*:        98-55-5:OC(C)(C)C1CC=C(C)CC1                                                                                                                    :      5.3107:      3.1300:      2.6862:      0.4438:      0.0002:    YES   
*:        98-83-9:C=C(c1ccccc1)C                                                                                                                          :      5.7883:      3.4800:      2.9115:      0.5685:      0.0003:    YES   
*:        99-02-5:O=C(c1cccc(c1)Cl)C                                                                                                                      :      5.4825:      2.5100:      2.7673:     -0.2573:      0.0004:    YES   
*:        99-07-0:Oc1cccc(c1)N(C)C                                                                                                                        :      3.3927:      1.5600:      1.7817:     -0.2217:      0.0003:    YES   
*:        99-51-4:O=[N+]([O-])c1ccc(c(c1)C)C                                                                                                              :      5.1510:      2.9100:      2.6109:      0.2991:      0.0004:    YES   
*:        99-59-2:O=[N+]([O-])c1ccc(OC)c(N)c1                                                                                                             :      2.2859:      1.4700:      1.2597:      0.2103:      0.0004:    YES   
*:        99-60-5:O=C(O)c1ccc(cc1Cl)[N+](=O)[O-]                                                                                                          :      3.3576:      2.0300:      1.7651:      0.2649:      0.0005:    YES   
*:        99-61-6:O=Cc1cccc(c1)[N+](=O)[O-]                                                                                                               :      3.0445:      1.4700:      1.6174:     -0.1474:      0.0004:    YES   
*:        99-65-0:O=[N+]([O-])c1cccc(c1)[N+](=O)[O-]                                                                                                      :      3.2207:      1.4900:      1.7005:     -0.2105:      0.0005:    YES   
*:        99-71-8:Oc1ccc(cc1)C(C)CC                                                                                                                       :      5.8587:      3.0800:      2.9447:      0.1353:      0.0003:    YES   
*:        99-88-7:Nc1ccc(cc1)C(C)C                                                                                                                        :      5.0297:      2.4900:      2.5537:     -0.0637:      0.0003:    YES   
*:        99-91-2:O=C(c1ccc(cc1)Cl)C                                                                                                                      :      5.4825:      2.3200:      2.7673:     -0.4473:      0.0004:    YES   
*:       100-12-9:O=[N+]([O-])c1ccc(cc1)CC                                                                                                                :      4.9465:      3.0300:      2.5145:      0.5155:      0.0004:    YES   
*:       100-23-2:O=[N+]([O-])c1ccc(cc1)N(C)C                                                                                                             :      3.9229:      2.2700:      2.0317:      0.2383:      0.0004:    YES   
*:       100-25-4:O=[N+]([O-])c1ccc(cc1)[N+](=O)[O-]                                                                                                      :      3.2207:      1.4600:      1.7005:     -0.2405:      0.0005:    YES   
*:       100-39-0:c1ccc(cc1)CBr                                                                                                                           :      5.9980:      2.9200:      3.0104:     -0.0904:      0.0003:    YES   
*:       100-42-5:C=Cc1ccccc1                                                                                                                             :      4.9649:      2.9500:      2.5232:      0.4268:      0.0003:    YES   
*:       100-63-0:NNc1ccccc1                                                                                                                              :      1.5358:      1.2500:      0.9059:      0.3441:      0.0002:    YES   
*:       100-65-2:ONc1ccccc1                                                                                                                              :      1.7458:      0.7900:      1.0050:     -0.2150:      0.0002:    YES   
*:       100-66-3:O(c1ccccc1)C                                                                                                                            :      3.7973:      2.1100:      1.9725:      0.1375:      0.0002:    YES   
*:       100-71-0:n1ccccc1CC                                                                                                                              :      3.9016:      1.6900:      2.0217:     -0.3317:      0.0002:    YES   
*:       100-76-5:N12(CCC(CC1)CC2)                                                                                                                        :      2.5736:      1.3800:      1.3954:     -0.0154:      0.0002:    YES   
*:       101-42-8:O=C(Nc1ccccc1)N(C)C                                                                                                                     :      2.5186:      0.9800:      1.3694:     -0.3894:      0.0003:    YES   
*:       101-53-1:Oc1ccc(cc1)Cc2ccccc2                                                                                                                    :      7.2681:      3.4700:      3.6094:     -0.1394:      0.0004:    YES   
*:       102-29-4:O=C(Oc1cccc(O)c1)C                                                                                                                      :      2.3197:      1.2300:      1.2756:     -0.0456:      0.0003:    YES   
*:       102-32-9:O=C(O)Cc1ccc(O)c(O)c1                                                                                                                   :      1.5062:      0.9800:      0.8919:      0.0881:      0.0003:    YES   
*:       102-38-5:O=CNc1cccc(c1)[N+](=O)[O-]                                                                                                              :      1.8164:      1.4000:      1.0383:      0.3617:      0.0004:    YES   
*:       102-76-1:O=C(OCC(OC(=O)C)COC(=O)C)C                                                                                                              :     -0.5146:      0.2500:     -0.0611:      0.3111:      0.0003:    YES   
*:       102-96-5:O=[N+]([O-])C=Cc1ccccc1                                                                                                                 :      4.4770:      2.1100:      2.2931:     -0.1831:      0.0004:    YES   
*:       103-01-5:O=C(O)CNc1ccccc1                                                                                                                        :      1.9052:      0.6200:      1.0801:     -0.4601:      0.0003:    YES   
*:       103-03-7:O=C(N)NNc1ccccc1                                                                                                                        :     -0.1519:      0.1300:      0.1100:      0.0200:      0.0003:    YES   
*:       103-04-8:O=C(O)CSc1ccccc1                                                                                                                        :      4.0111:      1.8800:      2.0733:     -0.1933:      0.0003:    YES   
*:       103-30-0:c1ccc(cc1)C=Cc2ccccc2                                                                                                                   :      8.6401:      4.8100:      4.2565:      0.5535:      0.0005:    YES   
*:       103-38-8:O=C(OCc1ccccc1)CC(C)C                                                                                                                   :      5.8136:      3.2600:      2.9234:      0.3366:      0.0004:    YES   
*:       103-69-5:c1ccc(cc1)NCC                                                                                                                           :      4.2063:      2.1600:      2.1654:     -0.0054:      0.0003:    YES   
*:       103-70-8:O=CNc1ccccc1                                                                                                                            :      2.0998:      1.1500:      1.1719:     -0.0219:      0.0003:    YES   
*:       103-88-8:O=C(Nc1ccc(cc1)Br)C                                                                                                                     :      4.3104:      2.2900:      2.2145:      0.0755:      0.0004:    YES   
*:       104-01-8:O=C(O)Cc1ccc(OC)cc1                                                                                                                     :      2.9387:      1.4200:      1.5675:     -0.1475:      0.0003:    YES   
*:       104-03-0:O=C(O)Cc1ccc(cc1)[N+](=O)[O-]                                                                                                           :      2.8499:      1.3900:      1.5257:     -0.1357:      0.0005:    YES   
*:       104-13-2:Nc1ccc(cc1)CCCC                                                                                                                         :      5.4442:      3.0500:      2.7492:      0.3008:      0.0003:    YES   
*:       104-31-4:O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1ccc(cc1)NCCCC                                                                                       :      6.5644:      2.4500:      3.2775:     -0.8275:      0.0008:    YES   
*:       104-47-2:N#CCc1ccc(OC)cc1                                                                                                                        :      4.3868:      1.7000:      2.2505:     -0.5505:      0.0004:    YES   
*:       104-52-9:c1ccc(cc1)CCCCl                                                                                                                         :      7.1800:      3.5500:      3.5678:     -0.0178:      0.0004:    YES   
*:       104-83-6:c1cc(ccc1CCl)Cl                                                                                                                         :      7.0687:      3.1800:      3.5154:     -0.3354:      0.0004:    YES   
*:       104-94-9:O(c1ccc(N)cc1)C                                                                                                                         :      2.7738:      0.9500:      1.4898:     -0.5398:      0.0003:    YES   
*:       105-13-5:OCc1ccc(OC)cc1                                                                                                                          :      3.3982:      1.1000:      1.7843:     -0.6843:      0.0003:    YES   
*:       105-34-0:N#CCC(=O)OC                                                                                                                             :     -0.2692:     -0.4700:      0.0546:     -0.5246:      0.0002:    YES   
*:       105-37-3:O=C(OCC)CC                                                                                                                              :      0.9982:      1.2100:      0.6524:      0.5576:      0.0001:    YES   
*:       105-40-8:O=C(OCC)NC                                                                                                                              :     -0.8488:      0.3400:     -0.2187:      0.5587:      0.0001:    YES   
*:       105-55-5:N(C(NCC)=S)CC                                                                                                                           :      1.6605:      0.5700:      0.9647:     -0.3947:      0.0002:    YES   
*:       106-37-6:c1cc(ccc1Br)Br                                                                                                                          :      6.5617:      3.7900:      3.2762:      0.5138:      0.0004:    YES   
*:       106-38-7:c1cc(ccc1C)Br                                                                                                                           :      5.9980:      3.4200:      3.0104:      0.4096:      0.0003:    YES   
*:       106-39-8:c1cc(ccc1Cl)Br                                                                                                                          :      6.5057:      3.5400:      3.2498:      0.2902:      0.0004:    YES   
*:       106-40-1:Nc1ccc(cc1)Br                                                                                                                           :      4.1510:      2.2600:      2.1393:      0.1207:      0.0003:    YES   
*:       106-41-2:Oc1ccc(cc1)Br                                                                                                                           :      4.3610:      2.5900:      2.2383:      0.3517:      0.0003:    YES   
*:       106-42-3:c1cc(ccc1C)C                                                                                                                            :      5.4343:      3.1500:      2.7446:      0.4054:      0.0002:    YES   
*:       106-44-5:Oc1ccc(cc1)C                                                                                                                            :      3.7973:      1.9400:      1.9725:     -0.0325:      0.0002:    YES   
*:       106-86-5:O1C2CCC(C=C)CC12                                                                                                                        :      2.9331:      2.0800:      1.5649:      0.5151:      0.0002:    YES   
*:       106-93-4:C(CBr)Br                                                                                                                                :      3.8076:      1.9600:      1.9774:     -0.0174:      0.0002:    YES   
*:       106-99-0:C=CC=C                                                                                                                                  :      1.9459:      1.9900:      1.0993:      0.8907:      0.0001:    YES   
*:       107-10-8:NCCC                                                                                                                                    :      0.6288:      0.4800:      0.4782:      0.0018:      0.0001:    YES   
*:       107-18-6:OCC=C                                                                                                                                   :      0.5739:      0.1700:      0.4522:     -0.2822:      0.0001:    YES   
*:       107-29-9:ON=CC                                                                                                                                   :     -1.2732:     -0.1300:     -0.4189:      0.2889:      0.0001:    YES   
*:       107-31-3:O=COC                                                                                                                                   :     -1.0632:      0.0300:     -0.3198:      0.3498:      0.0001:    YES   
*:       107-92-6:O=C(O)CCC                                                                                                                               :      0.3793:      0.7900:      0.3605:      0.4295:      0.0001:    YES   
*:       108-03-2:O=[N+]([O-])CCC                                                                                                                         :      1.3690:      0.8700:      0.8272:      0.0428:      0.0002:    YES   
*:       108-05-4:O=C(OC=C)C                                                                                                                              :      0.1143:      0.7300:      0.2355:      0.4945:      0.0001:    YES   
*:       108-10-1:O=C(C)CC(C)C                                                                                                                            :      2.8397:      1.3100:      1.5209:     -0.2109:      0.0001:    YES   
*:       108-18-9:N(C(C)C)C(C)C                                                                                                                           :      3.0992:      1.4000:      1.6432:     -0.2432:      0.0001:    YES   
*:       108-36-1:c1cc(cc(c1)Br)Br                                                                                                                        :      6.7662:      3.7500:      3.3727:      0.3773:      0.0004:    YES   
*:       108-41-8:c1cc(cc(c1)Cl)C                                                                                                                         :      6.1465:      3.2800:      3.0805:      0.1995:      0.0003:    YES   
*:       108-42-9:Nc1cccc(c1)Cl                                                                                                                           :      4.0950:      1.8800:      2.1129:     -0.2329:      0.0003:    YES   
*:       108-44-1:Nc1cccc(c1)C                                                                                                                            :      3.5873:      1.4000:      1.8735:     -0.4735:      0.0002:    YES   
*:       108-48-5:n1c(cccc1C)C                                                                                                                            :      4.1061:      1.6800:      2.1182:     -0.4382:      0.0002:    YES   
*:       108-59-8:O=C(OC)CC(=O)OC                                                                                                                         :     -1.0984:     -0.0500:     -0.3364:      0.2864:      0.0002:    YES   
*:       108-70-3:c1c(cc(cc1Cl)Cl)Cl                                                                                                                      :      7.7809:      4.1900:      3.8513:      0.3387:      0.0005:    YES   
*:       108-85-0:C1CCC(CC1)Br                                                                                                                            :      4.8915:      3.2000:      2.4885:      0.7115:      0.0002:    YES   
*:       108-88-3:c1ccc(cc1)C                                                                                                                             :      4.8154:      2.7300:      2.4527:      0.2773:      0.0002:    YES   
*:       108-89-4:n1ccc(cc1)C                                                                                                                             :      3.4872:      1.2200:      1.8262:     -0.6062:      0.0002:    YES   
*:       108-91-8:NC1CCCCC1                                                                                                                               :      2.2763:      1.4900:      1.2551:      0.2349:      0.0001:    YES   
*:       108-93-0:OC1CCCCC1                                                                                                                               :      2.4863:      1.2300:      1.3542:     -0.1242:      0.0001:    YES   
*:       108-95-2:Oc1ccccc1                                                                                                                               :      2.9739:      1.4600:      1.5842:     -0.1242:      0.0002:    YES   
*:       108-99-6:n1cccc(c1)C                                                                                                                             :      3.4872:      1.2000:      1.8262:     -0.6262:      0.0002:    YES   
*:       109-46-6:N(C(NCCCC)=S)CCCC                                                                                                                       :      4.1363:      2.7500:      2.1324:      0.6176:      0.0002:    YES   
*:       109-64-8:C(CBr)CBr                                                                                                                               :      4.4266:      2.3700:      2.2693:      0.1007:      0.0002:    YES   
*:       109-70-6:C(CCl)CBr                                                                                                                               :      4.3706:      2.1800:      2.2429:     -0.0629:      0.0002:    YES   
*:       109-92-2:O(C=C)CC                                                                                                                                :      1.3973:      1.0400:      0.8406:      0.1994:      0.0001:    YES   
*:       109-94-4:O=COCC                                                                                                                                  :     -0.4442:      0.2300:     -0.0279:      0.2579:      0.0001:    YES   
*:       109-97-7:c1cc[nH]c1                                                                                                                              :      1.5899:      0.7500:      0.9314:     -0.1814:      0.0002:    YES   
*:       110-00-9:o1cccc1                                                                                                                                 :      2.8089:      1.3400:      1.5063:     -0.1663:      0.0003:    YES   
*:       110-12-3:O=C(C)CCC(C)C                                                                                                                           :      3.4587:      1.8800:      1.8128:      0.0672:      0.0002:    YES   
*:       110-15-6:O=C(O)CCC(=O)O                                                                                                                          :     -1.7173:     -0.5900:     -0.6283:      0.0383:      0.0002:    YES   
*:       110-89-4:N1CCCCC1                                                                                                                                :      1.6573:      0.8400:      0.9632:     -0.1232:      0.0001:    YES   
*:       110-94-1:O=C(O)CCCC(=O)O                                                                                                                         :     -1.0984:     -0.2900:     -0.3364:      0.0464:      0.0002:    YES   
*:       111-43-3:O(CCC)CCC                                                                                                                               :      2.9002:      2.0300:      1.5494:      0.4806:      0.0001:    YES   
*:       111-76-2:OCCOCCCC                                                                                                                                :      1.6777:      0.8300:      0.9728:     -0.1428:      0.0001:    YES   
*:       112-34-5:OCCOCCOCCCC                                                                                                                             :      1.8975:      0.5600:      1.0765:     -0.5165:      0.0002:    YES   
*:       112-59-4:OCCOCCOCCCCCC                                                                                                                           :      3.1354:      1.7000:      1.6603:      0.0397:      0.0002:    YES   
*:       113-59-7:c1ccc3c(c1)C(=CCCN(C)C)c2cc(ccc2S3)Cl                                                                                                   :     10.9785:      5.1800:      5.3593:     -0.1793:      0.0008:    YES   
*:       114-26-1:O=C(Oc1ccccc1(OC(C)C))NC                                                                                                                :      3.1530:      1.5200:      1.6686:     -0.1486:      0.0004:    YES   
*:       115-10-6:O(C)C                                                                                                                                   :      0.4244:      0.1000:      0.3817:     -0.2817:      0.0000:    YES   
*:       115-38-8:O=C2NC(=O)C(c1ccccc1)(C(=O)N2C)CC                                                                                                       :      2.1068:      1.8400:      1.1752:      0.6648:      0.0005:    YES   
*:       115-56-0:O=C1NC(NC(=O)C1(CC(=C)C)CC)=S                                                                                                           :      2.1239:      2.1900:      1.1833:      1.0067:      0.0004:    YES   
*:       116-06-3:O=C(ON=CC(C)(C)SC)NC                                                                                                                    :      0.8018:      1.1300:      0.5598:      0.5702:      0.0002:    YES   
*:       117-34-0:O=C(O)C(c1ccccc1)c2ccccc2                                                                                                               :      6.8085:      3.0900:      3.3926:     -0.3026:      0.0005:    YES   
*:       117-37-3:O=C1c3ccccc3(C(=O)C1c2ccc(OC)cc2)                                                                                                       :      5.4405:      2.8800:      2.7475:      0.1325:      0.0007:    YES   
*:       118-69-4:c1cc(c(c(c1)Cl)C)Cl                                                                                                                     :      7.4777:      3.9900:      3.7083:      0.2817:      0.0004:    YES   
*:       118-83-2:O=[N+]([O-])c1ccc(cc1C(F)(F)F)Cl                                                                                                        :      6.6646:      3.2000:      3.3248:     -0.1248:      0.0005:    YES   
*:       118-91-2:O=C(O)c1ccccc1Cl                                                                                                                        :      3.6410:      2.0500:      1.8988:      0.1512:      0.0004:    YES   
*:       118-92-3:O=C(O)c1ccccc1(N)                                                                                                                       :      1.4907:      1.2100:      0.8847:      0.3253:      0.0003:    YES   
*:       119-34-6:O=[N+]([O-])c1cc(N)ccc1(O)                                                                                                              :      1.6669:      0.9600:      0.9678:     -0.0078:      0.0004:    YES   
*:       119-47-1:Oc1c(cc(cc1C(C)(C)C)C)Cc2cc(cc(c2(O))C(C)(C)C)C                                                                                         :     14.0756:      6.2500:      6.8200:     -0.5700:      0.0006:    YES   
*:       119-61-9:O=C(c1ccccc1)c2ccccc2                                                                                                                   :      7.0031:      3.1800:      3.4844:     -0.3044:      0.0005:    YES   
*:       119-65-3:n1ccc2ccccc2(c1)                                                                                                                        :      4.9385:      2.0800:      2.5107:     -0.4307:      0.0003:    YES   
*:       119-91-5:n1c(ccc2ccccc12)c3nc4ccccc4(cc3)                                                                                                        :      8.6647:      4.3100:      4.2681:      0.0419:      0.0012:    YES   
*:       120-03-6:n1c3ccccc3([nH]c1c2ccc(cc2)C)                                                                                                           :      6.0339:      3.6700:      3.0273:      0.6427:      0.0007:    YES   
*:       120-14-9:O=Cc1ccc(OC)c(OC)c1                                                                                                                     :      2.9387:      1.2200:      1.5675:     -0.3475:      0.0003:    YES   
*:       120-25-2:O=Cc1ccc(OCC)c(OC)c1                                                                                                                    :      3.5576:      1.6300:      1.8595:     -0.2295:      0.0003:    YES   
*:       120-71-8:O(c1ccc(cc1(N))C)C                                                                                                                      :      3.5972:      1.7400:      1.8781:     -0.1381:      0.0003:    YES   
*:       120-80-9:Oc1ccccc1(O)                                                                                                                            :      2.1603:      0.8800:      1.2005:     -0.3205:      0.0002:    YES   
*:       120-83-2:Oc1ccc(cc1Cl)Cl                                                                                                                         :      5.4317:      3.0600:      2.7433:      0.3167:      0.0004:    YES   
*:       120-94-5:N1(C)CCCC1                                                                                                                              :      1.8618:      0.9200:      1.0597:     -0.1397:      0.0001:    YES   
*:       121-14-2:O=[N+]([O-])c1ccc(c(c1)[N+](=O)[O-])C                                                                                                   :      4.0441:      1.9800:      2.0889:     -0.1089:      0.0006:    YES   
*:       121-29-9:O=C(OC)C(=CC2C(C(=O)OC1C(=C(C(=O)C1)CC=CC=C)C)C2(C)(C))C                                                                                :      7.5725:      4.3000:      3.7530:      0.5470:      0.0007:    YES   
*:       121-32-4:O=Cc1ccc(O)c(OCC)c1                                                                                                                     :      2.9387:      1.5800:      1.5675:      0.0125:      0.0003:    YES   
*:       121-46-0:C1=CC2C=CC1C2                                                                                                                           :      2.8627:      2.6700:      1.5317:      1.1383:      0.0002:    YES   
*:       121-50-6:FC(F)(F)c1ccc(c(N)c1)Cl                                                                                                                 :      6.1289:      3.0600:      3.0722:     -0.0122:      0.0004:    YES   
*:       121-52-8:O=[N+]([O-])c1cccc(c1)S(=O)(=O)N                                                                                                        :      1.2013:      0.5500:      0.7481:     -0.1981:      0.0005:    YES   
*:       121-69-7:c1ccc(cc1)N(C)C                                                                                                                         :      4.4108:      2.3100:      2.2618:      0.0482:      0.0003:    YES   
*:       122-00-9:O=C(c1ccc(cc1)C)C                                                                                                                       :      4.9748:      2.1000:      2.5278:     -0.4278:      0.0003:    YES   
*:       122-46-3:O=C(Oc1cccc(c1)C)C                                                                                                                      :      3.9567:      2.0900:      2.0477:      0.0423:      0.0003:    YES   
*:       122-51-0:O(CC)C(OCC)OCC                                                                                                                          :      1.6876:      1.2000:      0.9775:      0.2225:      0.0002:    YES   
*:       122-59-8:O=C(O)COc1ccccc1                                                                                                                        :      2.1152:      1.3400:      1.1792:      0.1608:      0.0003:    YES   
*:       122-66-7:c1ccc(cc1)NNc2ccccc2                                                                                                                    :      5.2110:      2.9400:      2.6392:      0.3008:      0.0004:    YES   
*:       122-78-1:O=CCc1ccccc1                                                                                                                            :      3.9468:      1.7800:      2.0430:     -0.2630:      0.0003:    YES   
*:       122-85-0:O=Cc1ccc(cc1)NC(=O)C                                                                                                                    :      2.4637:      1.2500:      1.3435:     -0.0935:      0.0004:    YES   
*:       122-99-6:OCCOc1ccccc1                                                                                                                            :      3.1938:      1.1600:      1.6878:     -0.5278:      0.0003:    YES   
*:       123-08-0:O=Cc1ccc(O)cc1                                                                                                                          :      2.5143:      1.3500:      1.3674:     -0.0174:      0.0003:    YES   
*:       123-11-5:O=Cc1ccc(OC)cc1                                                                                                                         :      3.1333:      1.7600:      1.6593:      0.1007:      0.0003:    YES   
*:       123-31-9:Oc1ccc(O)cc1                                                                                                                            :      2.1603:      0.5900:      1.2005:     -0.6105:      0.0002:    YES   
*:       123-38-6:O=CCC                                                                                                                                   :      0.5739:      0.5900:      0.4522:      0.1378:      0.0001:    YES   
*:       123-51-3:OCCC(C)C                                                                                                                                :      2.2812:      1.1600:      1.2575:     -0.0975:      0.0001:    YES   
*:       123-63-7:O1C(OC(OC1C)C)C                                                                                                                         :      0.8592:      0.6700:      0.5868:      0.0832:      0.0002:    YES   
*:       123-72-8:O=CCCC                                                                                                                                  :      1.1928:      0.8800:      0.7442:      0.1358:      0.0001:    YES   
*:       123-82-0:NC(C)CCCCC                                                                                                                              :      3.3091:      2.4000:      1.7423:      0.6577:      0.0001:    YES   
*:       124-02-7:C=CCNCC=C                                                                                                                               :      1.9557:      1.1100:      1.1040:      0.0060:      0.0002:    YES   
*:       125-55-3:O=C1NC(=O)C(C(=O)N1C)(CC(=C)Br)C(C)C                                                                                                    :      2.4385:      2.1100:      1.3317:      0.7783:      0.0005:    YES   
*:       127-06-0:ON=C(C)C                                                                                                                                :     -0.4497:      0.1200:     -0.0305:      0.1505:      0.0001:    YES   
*:       127-07-1:O=C(N)NO                                                                                                                                :     -3.9338:     -1.8000:     -1.6737:     -0.1263:      0.0001:    YES   
*:       127-18-4:C(=C(Cl)Cl)(Cl)Cl                                                                                                                       :      6.0930:      3.4000:      3.0552:      0.3448:      0.0004:    YES   
*:       127-41-3:O=C(C=CC1C(=CCCC1(C)(C))C)C                                                                                                             :      6.8421:      3.8500:      3.4085:      0.4415:      0.0003:    YES   
*:       127-77-5:O=S(=O)(Nc1ccccc1)c2ccc(N)cc2                                                                                                           :      3.9318:      1.5500:      2.0359:     -0.4859:      0.0005:    YES   
*:       129-03-3:c1ccc3c(c1)C=Cc2ccccc2C3=C4CCN(C)CC4                                                                                                    :      9.5319:      4.6900:      4.6771:      0.0129:      0.0012:    YES   
*:       129-20-4:O=C3N(c1ccccc1)N(c2ccc(O)cc2)C(=O)C3CCCC                                                                                                :      5.0458:      2.7200:      2.5613:      0.1587:      0.0008:    YES   
*:       129-79-3:O=C3c1cc(ccc1c2c3(cc(cc2[N+](=O)[O-])[N+](=O)[O-]))[N+](=O)[O-]                                                                         :      4.4211:      2.4200:      2.2667:      0.1533:      0.0011:    YES   
*:       130-16-5:Oc1ccc(c2cccnc12)Cl                                                                                                                     :      5.0471:      2.8800:      2.5619:      0.3181:      0.0004:    YES   
*:       131-03-3:O=C(OC)C3C(O)CCC4CN2CCc1c5ccccc5([nH]c1C2CC34)                                                                                          :      5.2788:      2.6400:      2.6712:     -0.0312:      0.0018:    YES   
*:       133-32-4:O=C(O)CCCc2c[nH]c1ccccc12                                                                                                               :      4.0394:      2.3000:      2.0867:      0.2133:      0.0005:    YES   
*:       134-32-7:Nc1cccc2ccccc12                                                                                                                         :      4.8341:      2.2500:      2.4615:     -0.2115:      0.0004:    YES   
*:       134-55-4:O=C(Oc1ccccc1)c2ccccc2(OC(=O)C)                                                                                                         :      5.3309:      2.8800:      2.6958:      0.1842:      0.0006:    YES   
*:       135-02-4:O=Cc1ccccc1(OC)                                                                                                                         :      3.1333:      1.7200:      1.6593:      0.0607:      0.0003:    YES   
*:       135-19-3:Oc1ccc2ccccc2(c1)                                                                                                                       :      5.2487:      2.7000:      2.6570:      0.0430:      0.0004:    YES   
*:       137-07-5:Nc1ccccc1S                                                                                                                              :      3.6417:      1.4300:      1.8991:     -0.4691:      0.0002:    YES   
*:       137-18-8:O=C1C=C(C(=O)C=C1C)C                                                                                                                    :      2.0553:      1.2800:      1.1509:      0.1291:      0.0003:    YES   
*:       137-58-6:O=C(Nc1c(cccc1C)C)CN(CC)CC                                                                                                              :      5.8179:      2.4400:      2.9255:     -0.4855:      0.0004:    YES   
*:       138-41-0:O=C(O)c1ccc(cc1)S(=O)(=O)N                                                                                                              :      0.2115:      0.5000:      0.2814:      0.2186:      0.0004:    YES   
*:       139-71-9:O=CNc1cccc(c1)Cl                                                                                                                        :      3.4309:      1.9000:      1.7997:      0.1003:      0.0004:    YES   
*:       139-85-5:O=Cc1ccc(O)c(O)c1                                                                                                                       :      1.7008:      1.0900:      0.9837:      0.1063:      0.0003:    YES   
*:       140-10-3:O=C(O)C=Cc1ccccc1                                                                                                                       :      3.4873:      2.1300:      1.8263:      0.3037:      0.0003:    YES   
*:       140-38-5:O=C(N)Nc1ccc(cc1)Cl                                                                                                                     :      2.4074:      1.8000:      1.3170:      0.4830:      0.0004:    YES   
*:       140-53-4:N#CCc1ccc(cc1)Cl                                                                                                                        :      5.9125:      2.4700:      2.9701:     -0.5001:      0.0004:    YES   
*:       141-62-8:O([Si](O[Si](C)(C)C)(C)C)[Si](O[Si](C)(C)C)(C)C                                                                                         :      9.0788:      5.4000:      4.4634:      0.9366:      0.0010:    YES   
*:       141-78-6:O=C(OCC)C                                                                                                                               :      0.3793:      0.7300:      0.3605:      0.3695:      0.0001:    YES   
*:       141-82-2:O=C(O)CC(=O)O                                                                                                                           :     -2.3363:     -0.8100:     -0.9202:      0.1102:      0.0002:    YES   
*:       144-11-6:OC(c1ccccc1)(CCN2CCCCC2)C3CCCCC3                                                                                                        :      8.5623:      4.4900:      4.2198:      0.2702:      0.0007:    YES   
*:       144-82-1:O=S(=O)(Nc1nnc(C)s1)c2ccc(N)cc2                                                                                                         :      1.4541:      0.5400:      0.8674:     -0.3274:      0.0005:    YES   
*:       145-13-1:O=C(C)C2CCC3C4CC=C1CC(O)CCC1(C)C4(CCC23(C))                                                                                             :      8.3622:      4.2200:      4.1254:      0.0946:      0.0011:    YES   
*:       146-22-5:O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))[N+](=O)[O-]                                                                                            :      3.9136:      2.2500:      2.0274:      0.2226:      0.0009:    YES   
*:       147-58-0:O=C(O)CNC(=O)c1ccccc1I                                                                                                                  :      1.8363:      0.9700:      1.0476:     -0.0776:      0.0006:    YES   
*:       148-79-8:n1cscc1c2nc3ccccc3([nH]2)                                                                                                               :      3.2375:      2.4700:      1.7085:      0.7615:      0.0007:    YES   
*:       149-73-5:O(C)C(OC)OC                                                                                                                             :     -0.1693:      0.2500:      0.1017:      0.1483:      0.0001:    YES   
*:       150-19-6:Oc1cccc(OC)c1                                                                                                                           :      2.7793:      1.3400:      1.4924:     -0.1524:      0.0003:    YES   
*:       150-68-5:O=C(Nc1ccc(cc1)Cl)N(C)C                                                                                                                 :      3.8498:      1.9400:      1.9972:     -0.0572:      0.0004:    YES   
*:       151-67-7:FC(F)(F)C(Cl)Br                                                                                                                         :      4.9622:      2.3000:      2.5219:     -0.2219:      0.0003:    YES   
*:       152-47-6:O=S(=O)(Nc1nccnc1(OC))c2ccc(N)cc2                                                                                                       :      1.0808:      0.7000:      0.6913:      0.0087:      0.0005:    YES   
*:       154-23-4:Oc3cc(O)c2c(OC(c1ccc(O)c(O)c1)C(O)C2)c3                                                                                                 :      2.9109:      0.5100:      1.5544:     -1.0444:      0.0007:    YES   
*:       156-43-4:O(c1ccc(N)cc1)CC                                                                                                                        :      3.3927:      1.2400:      1.7817:     -0.5417:      0.0003:    YES   
*:       156-59-2:C(=CCl)Cl                                                                                                                               :      3.4308:      1.9800:      1.7996:      0.1804:      0.0002:    YES   
*:       229-87-8:n2cc1ccccc1c3ccccc23                                                                                                                    :      6.0075:      3.4800:      3.0149:      0.4651:      0.0006:    YES   
*:       260-94-6:n1c3ccccc3(cc2ccccc12)                                                                                                                  :      6.2120:      3.4000:      3.1113:      0.2887:      0.0006:    YES   
*:       271-44-3:n1cc2ccccc2([nH]1)                                                                                                                      :      2.5364:      1.7700:      1.3778:      0.3922:      0.0003:    YES   
*:       271-89-6:o1ccc2ccccc12                                                                                                                           :      4.8792:      2.6700:      2.4827:      0.1873:      0.0004:    YES   
*:       273-53-0:n1coc2ccccc12                                                                                                                           :      3.5510:      1.5900:      1.8563:     -0.2663:      0.0004:    YES   
*:       274-55-5:n1cccc2cc[nH]c12                                                                                                                        :      2.3319:      1.8200:      1.2814:      0.5386:      0.0003:    YES   
*:       286-16-8:O1C2CCCCCC12                                                                                                                            :      2.3746:      1.2600:      1.3015:     -0.0415:      0.0002:    YES   
*:       288-32-4:n1cc[nH]c1                                                                                                                              :      0.2616:     -0.0800:      0.3050:     -0.3850:      0.0002:    YES   
*:       288-36-8:n1n[nH]cc1                                                                                                                              :     -1.0666:     -0.2900:     -0.3214:      0.0314:      0.0001:    YES   
*:       290-87-9:n1cncnc1                                                                                                                                :      0.0073:      0.1200:      0.1850:     -0.0650:      0.0001:    YES   
*:       294-93-9:O1CCOCCOCCOCC1                                                                                                                          :      0.6701:     -0.0400:      0.4976:     -0.5376:      0.0002:    YES   
*:       299-85-4:O(c1ccc(cc1Cl)Cl)P(OC)(NC(C)C)=S                                                                                                        :      8.0005:      4.3000:      3.9548:      0.3452:      0.0006:    YES   
*:       303-49-1:c1ccc3c(c1)N(c2cc(ccc2CC3)Cl)CCCN(C)C                                                                                                   :      9.7565:      5.1900:      4.7830:      0.4070:      0.0008:    YES   
*:       309-00-2:C1=CC2CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl                                                                                            :     11.5876:      6.5000:      5.6466:      0.8534:      0.0014:    YES   
*:       312-73-2:FC(F)(F)c1nc2ccccc2([nH]1)                                                                                                              :      4.3659:      2.6700:      2.2406:      0.4294:      0.0004:    YES   
*:       321-28-8:Fc1ccccc1(OC)                                                                                                                           :      4.0645:      2.1400:      2.0985:      0.0415:      0.0003:    YES   
*:       321-64-2:n2c1ccccc1c(N)c3c2CCCC3                                                                                                                 :      4.6589:      2.7100:      2.3789:      0.3311:      0.0006:    YES   
*:       325-14-4:FC(F)(F)c1ccc2cccnc2(c1)                                                                                                                :      6.7679:      3.0200:      3.3735:     -0.3535:      0.0004:    YES   
*:       331-25-9:O=C(O)Cc1cccc(F)c1                                                                                                                      :      3.6049:      1.6500:      1.8818:     -0.2318:      0.0003:    YES   
*:       339-43-5:O=C(NCCCC)NS(=O)(=O)c1ccc(N)cc1                                                                                                         :      1.2493:      1.0100:      0.7708:      0.2392:      0.0005:    YES   
*:       345-35-7:Fc1ccccc1CCl                                                                                                                            :      6.0047:      2.6700:      3.0136:     -0.3436:      0.0003:    YES   
*:       348-10-7:O=C(O)COc1ccccc1(F)                                                                                                                     :      2.5869:      1.3900:      1.4016:     -0.0116:      0.0003:    YES   
*:       349-27-9:O=C(Nc1cc(ccc1(F))C(F)(F)F)C                                                                                                            :      5.4288:      2.2400:      2.7420:     -0.5020:      0.0004:    YES   
*:       349-82-6:O=C(O)COc1cccc(c1)C(F)(F)F                                                                                                              :      4.1492:      2.3600:      2.1384:      0.2216:      0.0004:    YES   
*:       349-97-3:O=C(Nc1ccc(cc1)C(F)(F)F)C                                                                                                               :      4.9572:      2.5200:      2.5195:      0.0005:      0.0004:    YES   
*:       351-35-9:O=C(O)Cc1cccc(c1)C(F)(F)F                                                                                                               :      5.1672:      2.6200:      2.6186:      0.0014:      0.0004:    YES   
*:       351-36-0:O=C(Nc1cccc(c1)C(F)(F)F)C                                                                                                               :      4.9572:      2.5600:      2.5195:      0.0405:      0.0004:    YES   
*:       351-83-7:O=C(Nc1ccc(F)cc1)C                                                                                                                      :      3.3949:      1.4700:      1.7827:     -0.3127:      0.0003:    YES   
*:       352-11-4:Fc1ccc(cc1)CCl                                                                                                                          :      6.2092:      2.7300:      3.1100:     -0.3800:      0.0003:    YES   
*:       352-33-0:Fc1ccc(cc1)Cl                                                                                                                           :      5.5902:      2.7800:      2.8181:     -0.0381:      0.0003:    YES   
*:       356-12-7:O=C(OCC(=O)C35(OC(OC5(CC2C4CC(F)C1=CC(=O)C=CC1(C)C4(F)(C(O)CC23(C))))(C)C))C                                                            :      7.4004:      3.1900:      3.6718:     -0.4818:      0.0019:    YES   
*:       357-57-3:O=C2N6c1cc(OC)c(OC)cc1C57(CCN4CC3=CCOC(C2)C(C3CC45)C67)                                                                                 :      1.3695:      0.9800:      0.8275:      0.1525:      0.0024:    YES   
*:       359-83-1:Oc1ccc2c(c1)C3(C)(CCN(CC=C(C)C)C(C2)C3(C))                                                                                              :      8.7008:      4.6400:      4.2851:      0.3549:      0.0007:    YES   
*:       362-29-8:O=C(c1ccc3c(c1)N(c2ccccc2S3)CC(N(C)C)C)CC                                                                                               :      9.0481:      4.7900:      4.4489:      0.3411:      0.0008:    YES   
*:       367-12-4:Fc1ccccc1(O)                                                                                                                            :      3.4455:      1.7100:      1.8066:     -0.0966:      0.0002:    YES   
*:       367-21-5:Fc1ccc(N)cc1Cl                                                                                                                          :      4.3622:      2.0600:      2.2389:     -0.1789:      0.0003:    YES   
*:       367-23-7:Fc1ccc(F)c(F)c1                                                                                                                         :      5.2024:      2.5200:      2.6352:     -0.1152:      0.0003:    YES   
*:       367-25-9:Fc1ccc(N)c(F)c1                                                                                                                         :      3.7072:      1.5400:      1.9300:     -0.3900:      0.0003:    YES   
*:       369-24-4:O=C(NN)c1ccnc(F)c1                                                                                                                      :      0.2197:     -0.1100:      0.2852:     -0.3952:      0.0003:    YES   
*:       371-41-5:Fc1ccc(O)cc1                                                                                                                            :      3.4455:      1.7700:      1.8066:     -0.0366:      0.0002:    YES   
*:       372-18-9:Fc1cccc(F)c1                                                                                                                            :      4.7308:      2.2100:      2.4127:     -0.2027:      0.0002:    YES   
*:       372-20-3:Fc1cccc(O)c1                                                                                                                            :      3.4455:      1.9300:      1.8066:      0.1234:      0.0002:    YES   
*:       374-01-6:FC(F)(F)C(O)C                                                                                                                           :      2.2538:      0.7100:      1.2445:     -0.5345:      0.0001:    YES   
*:       383-63-1:O=C(OCC)C(F)(F)F                                                                                                                        :      1.5897:      1.1800:      0.9314:      0.2486:      0.0002:    YES   
*:       384-22-5:O=[N+]([O-])c1ccccc1C(F)(F)F                                                                                                            :      5.3335:      2.5800:      2.6970:     -0.1170:      0.0004:    YES   
*:       385-00-2:O=C(O)c1c(F)cccc1(F)                                                                                                                    :      3.4576:      1.5900:      1.8123:     -0.2223:      0.0003:    YES   
*:       394-68-3:Fc1cccc2cccnc12                                                                                                                         :      5.0012:      2.1900:      2.5403:     -0.3503:      0.0003:    YES   
*:       396-01-0:n1c(nc(N)c2nc(c(nc12)N)c3ccccc3)N                                                                                                       :      0.5571:      0.9800:      0.4443:      0.5357:      0.0006:    YES   
*:       402-31-3:FC(F)(F)c1cccc(c1)C(F)(F)F                                                                                                              :      7.8553:      3.8300:      3.8863:     -0.0563:      0.0004:    YES   
*:       403-33-8:O=C(OC)c1ccc(F)cc1                                                                                                                      :      3.6049:      2.2800:      1.8818:      0.3982:      0.0003:    YES   
*:       404-98-8:O=C(O)COc1cccc(F)c1                                                                                                                     :      2.5869:      1.4800:      1.4016:      0.0784:      0.0003:    YES   
*:       420-04-2:N#CN                                                                                                                                    :     -1.2576:     -0.8200:     -0.4115:     -0.4085:      0.0001:    YES   
*:       425-32-1:FC(F)(c1ccccc1)C(F)(F)c2ccccc2                                                                                                          :     10.5872:      5.0000:      5.1748:     -0.1748:      0.0005:    YES   
*:       426-65-3:O=C(OCC)C(F)(F)C(F)(F)F                                                                                                                 :      3.1520:      2.1200:      1.6682:      0.4518:      0.0002:    YES   
*:       434-45-7:O=C(c1ccccc1)C(F)(F)F                                                                                                                   :      5.3618:      2.1500:      2.7104:     -0.5604:      0.0003:    YES   
*:       444-30-4:FC(F)(F)c1ccccc1(O)                                                                                                                     :      5.0078:      2.8000:      2.5434:      0.2566:      0.0003:    YES   
*:       445-29-4:O=C(O)c1ccccc1(F)                                                                                                                       :      2.9860:      1.7700:      1.5899:      0.1801:      0.0003:    YES   
*:       446-31-1:O=C(O)c1ccc(N)cc1(F)                                                                                                                    :      1.9624:      1.2900:      1.1071:      0.1829:      0.0003:    YES   
*:       446-36-6:O=[N+]([O-])c1ccc(F)cc1(O)                                                                                                              :      3.1622:      1.9100:      1.6729:      0.2371:      0.0004:    YES   
*:       451-13-8:O=C(O)Cc1cc(O)ccc1(O)                                                                                                                   :      1.5062:      0.8600:      0.8919:     -0.0319:      0.0003:    YES   
*:       452-86-8:Oc1ccc(cc1(O))C                                                                                                                         :      2.9838:      1.3700:      1.5888:     -0.2188:      0.0003:    YES   
*:       455-87-8:O=C(O)c1ccc(N)c(F)c1                                                                                                                    :      1.9624:      1.4100:      1.1071:      0.3029:      0.0003:    YES   
*:       456-56-4:FC(F)(F)Sc1ccccc1                                                                                                                       :      6.6992:      3.5700:      3.3411:      0.2289:      0.0003:    YES   
*:       459-60-9:Fc1ccc(OC)cc1                                                                                                                           :      4.0645:      2.2600:      2.0985:      0.1615:      0.0003:    YES   
*:       460-00-4:Fc1ccc(cc1)Br                                                                                                                           :      5.6462:      3.0800:      2.8445:      0.2355:      0.0003:    YES   
*:       461-98-3:n1c(N)cc(nc1C)C                                                                                                                         :      1.7543:      0.3900:      1.0090:     -0.6190:      0.0002:    YES   
*:       462-95-3:O(COCC)CC                                                                                                                               :      1.2632:      0.8400:      0.7773:      0.0627:      0.0001:    YES   
*:       470-17-7:O=C1OC2CC3(C)(CCCC(=C)C3(CC2(C1(=C))))                                                                                                  :      5.2130:      3.4200:      2.6402:      0.7798:      0.0006:    YES   
*:       470-67-7:O1C2(C)(CCC1(CC2)C(C)C)                                                                                                                 :      5.0495:      2.9700:      2.5631:      0.4069:      0.0002:    YES   
*:       481-39-0:O=C1C=CC(=O)c2c(O)cccc12                                                                                                                :      2.2971:      1.9200:      1.2650:      0.6550:      0.0004:    YES   
*:       488-93-7:O=C(O)c1cocc1                                                                                                                           :      1.3313:      1.0300:      0.8095:      0.2205:      0.0004:    YES   
*:       490-91-5:O=C1C=C(C(=O)C=C1C)C(C)C                                                                                                                :      3.4977:      2.2000:      1.8312:      0.3688:      0.0003:    YES   
*:       495-76-1:OCc1ccc2OCOc2(c1)                                                                                                                       :      1.6496:      1.0500:      0.9596:      0.0904:      0.0003:    YES   
*:       496-11-7:c1ccc2c(c1)CCC2                                                                                                                         :      5.3227:      3.1800:      2.6919:      0.4881:      0.0003:    YES   
*:       496-16-2:O2c1ccccc1CC2                                                                                                                           :      3.4812:      2.1400:      1.8234:      0.3166:      0.0003:    YES   
*:       501-89-3:O=C(O)c1ccc(cc1)CC(=O)O                                                                                                                 :      1.8602:      1.2400:      1.0589:      0.1811:      0.0004:    YES   
*:       501-98-4:O=C(O)C=Cc1ccc(O)cc1                                                                                                                    :      2.6737:      1.6300:      1.4426:      0.1874:      0.0004:    YES   
*:       502-56-7:O=C(CCCC)CCCC                                                                                                                           :      4.4921:      2.8800:      2.3002:      0.5798:      0.0002:    YES   
*:       509-36-4:O=C2N6c1ccc(OC)cc1C57(CCN4CC3=CCOC(C2)C(C3CC45)C67)                                                                                     :      1.5641:      1.8500:      0.9193:      0.9307:      0.0024:    YES   
*:       510-15-6:O=C(OCC)C(O)(c1ccc(cc1)Cl)c2ccc(cc2)Cl                                                                                                  :      9.8952:      4.7400:      4.8484:     -0.1084:      0.0007:    YES   
*:       512-56-1:O=P(OC)(OC)OC                                                                                                                           :     -1.1630:     -0.6500:     -0.3669:     -0.2831:      0.0002:    YES   
*:       513-08-6:O=P(OCCC)(OCCC)OCCC                                                                                                                     :      2.5508:      1.8700:      1.3846:      0.4854:      0.0003:    YES   
*:       520-03-6:O=C2c3ccccc3(C(=O)N2(c1ccccc1))                                                                                                         :      3.9926:      2.4000:      2.0646:      0.3354:      0.0007:    YES   
*:       522-24-7:c1ccc3c(c1)N(c2ccccc2S3)CCN(C)C                                                                                                         :      7.4463:      4.2000:      3.6935:      0.5065:      0.0007:    YES   
*:       523-50-2:O=C1Oc3c(C=C1)ccc2occc23                                                                                                                :      2.8472:      2.0800:      1.5244:      0.5556:      0.0007:    YES   
*:       525-82-6:O=C1C=C(Oc2ccccc12)c3ccccc3                                                                                                             :      5.4306:      3.5600:      2.7428:      0.8172:      0.0007:    YES   
*:       526-75-0:Oc1cccc(c1C)C                                                                                                                           :      4.4163:      2.4800:      2.2644:      0.2156:      0.0003:    YES   
*:       527-17-3:O=C1C(=C(C(=O)C(=C1C)C)C)C                                                                                                              :      3.7022:      2.2300:      1.9276:      0.3024:      0.0003:    YES   
*:       527-60-6:Oc1c(cc(cc1C)C)C                                                                                                                        :      5.2398:      2.7300:      2.6528:      0.0772:      0.0003:    YES   
*:       527-61-7:O=C1C=C(C(=O)C(=C1)C)C                                                                                                                  :      2.2598:      1.2200:      1.2474:     -0.0274:      0.0003:    YES   
*:       527-72-0:O=C(O)c1cccs1                                                                                                                           :      1.8696:      1.5700:      1.0634:      0.5066:      0.0003:    YES   
*:       529-20-4:O=Cc1ccccc1C                                                                                                                            :      3.9468:      2.2600:      2.0430:      0.2170:      0.0003:    YES   
*:       530-50-7:NN(c1ccccc1)c2ccccc2                                                                                                                    :      5.2110:      2.8000:      2.6392:      0.1608:      0.0004:    YES   
*:       532-11-6:O(c1ccc(cc1)C2=CC(=S)SS2)C                                                                                                              :      7.4361:      3.8200:      3.6887:      0.1313:      0.0004:    YES   
*:       533-74-4:C1(N(C)CN(C)CS1)(=S)                                                                                                                    :      2.7379:      1.4000:      1.4729:     -0.0729:      0.0002:    YES   
*:       534-22-5:o1cccc1C                                                                                                                                :      3.4279:      1.8500:      1.7983:      0.0517:      0.0003:    YES   
*:       536-59-4:OCC1=CCC(C(=C)C)CC1                                                                                                                     :      4.8412:      3.1700:      2.4648:      0.7052:      0.0003:    YES   
*:       536-78-7:n1cccc(c1)CC                                                                                                                            :      4.1061:      1.6600:      2.1182:     -0.4582:      0.0002:    YES   
*:       537-55-3:O=C(O)C(NC(=O)C)Cc1ccc(O)cc1                                                                                                            :      2.0745:      1.3200:      1.1600:      0.1600:      0.0004:    YES   
*:       537-91-7:O=[N+]([O-])c1cccc(c1)SSc2cccc(c2)[N+](=O)[O-]                                                                                          :      8.6516:      4.0600:      4.2619:     -0.2019:      0.0008:    YES   
*:       538-32-9:O=C(N)NCc1ccccc1                                                                                                                        :      1.6952:      0.7300:      0.9811:     -0.2511:      0.0003:    YES   
*:       539-03-7:O=C(Nc1ccc(cc1)Cl)C                                                                                                                     :      4.2544:      2.0900:      2.1881:     -0.0981:      0.0004:    YES   
*:       540-37-4:Nc1ccc(cc1)I                                                                                                                            :      3.3590:      2.3400:      1.7658:      0.5742:      0.0005:    YES   
*:       541-73-1:c1cc(cc(c1)Cl)Cl                                                                                                                        :      6.6542:      3.5300:      3.3199:      0.2101:      0.0004:    YES   
*:       541-79-7:O=C(OCC)NC(O)C(Cl)(Cl)Cl                                                                                                                :      2.7455:      1.8400:      1.4765:      0.3635:      0.0004:    YES   
*:       542-54-1:N#CCCC(C)C                                                                                                                              :      3.2698:      1.5400:      1.7237:     -0.1837:      0.0002:    YES   
*:       543-49-7:OC(C)CCCCC                                                                                                                              :      3.5192:      2.3100:      1.8413:      0.4687:      0.0001:    YES   
*:       543-59-9:CCCCCCl                                                                                                                                 :      4.2215:      2.7300:      2.1725:      0.5575:      0.0002:    YES   
*:       544-25-2:C1=CC=CCC=C1                                                                                                                            :      3.3284:      2.6300:      1.7513:      0.8787:      0.0002:    YES   
*:       545-06-2:N#CC(Cl)(Cl)Cl                                                                                                                          :      4.3784:      2.0900:      2.2466:     -0.1566:      0.0004:    YES   
*:       546-43-0:O=C1OC2CC3(C(=CC2(C1(=C)))C(C)CCC3)(C)                                                                                                  :      5.2130:      3.3800:      2.6402:      0.7398:      0.0006:    YES   
*:       547-52-4:O=S(=O)(N)c1ccc(cc1)NS(=O)(=O)c2ccc(N)cc2                                                                                               :      1.6290:      0.3500:      0.9499:     -0.5999:      0.0006:    YES   
*:       551-11-1:O=C(O)CCCC=CCC1C(O)CC(O)C1(C=CC(O)CCCCC)                                                                                                :      7.3071:      4.3900:      3.6278:      0.7622:      0.0005:    YES   
*:       552-62-5:O=C2NC(=O)c1c(ncn1C)N2                                                                                                                  :     -2.8516:     -0.8900:     -1.1633:      0.2733:      0.0003:    YES   
*:       552-89-6:O=Cc1ccccc1[N+](=O)[O-]                                                                                                                 :      2.8400:      1.7400:      1.5210:      0.2190:      0.0004:    YES   
*:       553-03-7:O=C2Nc1ccccc1CC2                                                                                                                        :      2.6071:      1.3400:      1.4112:     -0.0712:      0.0003:    YES   
*:       553-84-4:O=C(c1cocc1)CCC(C)C                                                                                                                     :      5.6486:      2.7600:      2.8456:     -0.0856:      0.0004:    YES   
*:       553-90-2:O=C(OC)C(=O)OC                                                                                                                          :     -1.7173:     -0.1700:     -0.6283:      0.4583:      0.0002:    YES   
*:       554-14-3:c1cc(C)sc1                                                                                                                              :      4.1707:      2.3300:      2.1486:      0.1814:      0.0002:    YES   
*:       555-37-3:O=C(Nc1ccc(c(c1)Cl)Cl)N(C)CCCC                                                                                                          :      7.0378:      4.1000:      3.5008:      0.5992:      0.0006:    YES   
*:       557-98-2:C=C(C)Cl                                                                                                                                :      2.9231:      2.0000:      1.5602:      0.4398:      0.0002:    YES   
*:       561-27-3:O=C(Oc5ccc4c1c5(OC2C(OC(=O)C)C=CC3C(N(C)CCC123)C4))C                                                                                    :      4.1653:      1.5800:      2.1461:     -0.5661:      0.0018:    YES   
*:       561-86-4:O=C1NC(=O)C(C(=O)N1)(CC=C)CC(=C)Br                                                                                                      :      1.3501:      1.3700:      0.8183:      0.5517:      0.0005:    YES   
*:       562-26-5:O=C(OCC)C3(c1ccccc1)(CCN(CCC(O)c2ccccc2)CC3)                                                                                            :      9.2191:      4.0400:      4.5296:     -0.4896:      0.0009:    YES   
*:       563-80-4:O=C(C)C(C)C                                                                                                                             :      2.2208:      0.8400:      1.2290:     -0.3890:      0.0001:    YES   
*:       564-00-1:O1CC1C2OC2                                                                                                                              :     -0.5003:     -0.5200:     -0.0544:     -0.4656:      0.0001:    YES   
*:       569-41-5:c2cc1cccc(c1c(c2)C)C                                                                                                                    :      7.7091:      4.2600:      3.8174:      0.4426:      0.0004:    YES   
*:       571-60-8:Oc1ccc(O)c2ccccc12                                                                                                                      :      4.2306:      1.9000:      2.1769:     -0.2769:      0.0004:    YES   
*:       573-56-8:O=[N+]([O-])c1cccc(c1(O))[N+](=O)[O-]                                                                                                   :      2.4071:      1.3700:      1.3168:      0.0532:      0.0005:    YES   
*:       574-66-3:ON=C(c1ccccc1)c2ccccc2                                                                                                                  :      5.7750:      3.2000:      2.9052:      0.2948:      0.0005:    YES   
*:       576-24-9:Oc1cccc(c1Cl)Cl                                                                                                                         :      5.4317:      2.8400:      2.7433:      0.0967:      0.0004:    YES   
*:       577-56-0:O=C(O)c1ccccc1(C(=O)C)                                                                                                                  :      2.8782:      0.8100:      1.5390:     -0.7290:      0.0004:    YES   
*:       578-06-3:n1c3ccccc3(cc2c1cccc2(N))                                                                                                               :      5.1885:      2.4700:      2.6286:     -0.1586:      0.0006:    YES   
*:       578-66-5:n1cccc2cccc(N)c12                                                                                                                       :      3.7104:      1.7900:      1.9315:     -0.1415:      0.0003:    YES   
*:       579-74-8:O=C(c1ccccc1(OC))C                                                                                                                      :      3.9567:      1.8200:      2.0477:     -0.2277:      0.0003:    YES   
*:       580-02-9:O=C(OC)c1ccccc1(OC(=O)C)                                                                                                                :      2.4791:      1.4600:      1.3508:      0.1092:      0.0004:    YES   
*:       580-22-3:n1c(N)ccc2ccccc12                                                                                                                       :      3.7104:      1.8700:      1.9315:     -0.0615:      0.0003:    YES   
*:       582-60-5:n1c[nH]c2cc(c(cc12)C)C                                                                                                                  :      3.9788:      2.3500:      2.0581:      0.2919:      0.0003:    YES   
*:       584-79-2:O=C(OC1C(=C(C(=O)C1)CC=C)C)C2C(C=C(C)C)C2(C)(C)                                                                                         :      8.0772:      4.7800:      3.9910:      0.7890:      0.0006:    YES   
*:       585-34-2:Oc1cccc(c1)C(C)(C)C                                                                                                                     :      6.0632:      3.3000:      3.0412:      0.2588:      0.0003:    YES   
*:       586-37-8:O=C(c1cccc(OC)c1)C                                                                                                                      :      3.9567:      1.8400:      2.0477:     -0.2077:      0.0003:    YES   
*:       586-78-7:O=[N+]([O-])c1ccc(cc1)Br                                                                                                                :      4.8912:      2.5500:      2.4884:      0.0616:      0.0005:    YES   
*:       586-84-5:O=[N+]([O-])c1oc(cc1)COC                                                                                                                :      2.7454:      0.8900:      1.4764:     -0.5864:      0.0005:    YES   
*:       586-89-0:O=C(O)c1ccc(cc1)C(=O)C                                                                                                                  :      2.8782:      1.6100:      1.5390:      0.0710:      0.0004:    YES   
*:       588-32-9:O=C(O)COc1cccc(c1)Cl                                                                                                                    :      3.4464:      2.0300:      1.8070:      0.2230:      0.0004:    YES   
*:       589-08-2:c1ccc(cc1)CCNC                                                                                                                          :      4.8252:      1.9100:      2.4573:     -0.5473:      0.0003:    YES   
*:       589-21-9:NNc1ccc(cc1)Br                                                                                                                          :      2.9229:      1.3900:      1.5601:     -0.1701:      0.0003:    YES   
*:       589-55-9:OC(CCC)CCC                                                                                                                              :      3.5192:      2.2200:      1.8413:      0.3787:      0.0001:    YES   
*:       589-82-2:OC(CC)CCCC                                                                                                                              :      3.5192:      2.2400:      1.8413:      0.3987:      0.0001:    YES   
*:       589-92-4:O=C1CCC(C)CC1                                                                                                                           :      3.0448:      1.3800:      1.6176:     -0.2376:      0.0002:    YES   
*:       591-33-3:O=C(Nc1cccc(OCC)c1)C                                                                                                                    :      3.3476:      1.8200:      1.7604:      0.0596:      0.0003:    YES   
*:       591-78-6:O=C(C)CCCC                                                                                                                              :      2.6352:      1.3800:      1.4244:     -0.0444:      0.0001:    YES   
*:       592-31-4:O=C(N)NCCCC                                                                                                                             :     -0.4399:      0.4100:     -0.0259:      0.4359:      0.0002:    YES   
*:       592-50-7:FCCCCC                                                                                                                                  :      3.3620:      2.3300:      1.7672:      0.5628:      0.0001:    YES   
*:       592-57-4:C=1C=CCCC=1                                                                                                                             :      2.7094:      2.4700:      1.4594:      1.0106:      0.0002:    YES   
*:       593-53-3:FC                                                                                                                                      :      0.8861:      0.5100:      0.5995:     -0.0895:      0.0000:    YES   
*:       593-60-2:C=CBr                                                                                                                                   :      2.1556:      1.5700:      1.1982:      0.3718:      0.0001:    YES   
*:       598-72-1:O=C(O)C(C)Br                                                                                                                            :      1.1474:      0.9200:      0.7227:      0.1973:      0.0002:    YES   
*:       598-75-4:OC(C)C(C)C                                                                                                                              :      2.4857:      1.2800:      1.3539:     -0.0739:      0.0001:    YES   
*:       598-92-5:O=[N+]([O-])C(C)Cl                                                                                                                      :      2.0812:      1.1000:      1.1631:     -0.0631:      0.0003:    YES   
*:       598-99-2:O=C(OC)C(Cl)(Cl)Cl                                                                                                                      :      3.5493:      2.0300:      1.8555:      0.1745:      0.0004:    YES   
*:       600-24-8:O=[N+]([O-])C(C)CC                                                                                                                      :      2.1925:      1.2000:      1.2156:     -0.0156:      0.0002:    YES   
*:       602-38-0:O=[N+]([O-])c2cccc1cccc(c12)[N+](=O)[O-]                                                                                                :      5.2909:      2.5200:      2.6769:     -0.1569:      0.0007:    YES   
*:       603-00-9:O=C2c1c(ncn1CC(O)C)N(C(=O)N2C)C                                                                                                         :     -0.9849:     -0.7700:     -0.2829:     -0.4871:      0.0004:    YES   
*:       605-71-0:O=[N+]([O-])c2cccc1c2(cccc1[N+](=O)[O-])                                                                                                :      5.2909:      2.5800:      2.6769:     -0.0969:      0.0007:    YES   
*:       606-27-9:O=C(OC)c1ccccc1[N+](=O)[O-]                                                                                                             :      2.6454:      1.6600:      1.4292:      0.2308:      0.0005:    YES   
*:       606-43-9:O=C2C=Cc1ccccc1N2C                                                                                                                      :      2.9611:      1.4500:      1.5781:     -0.1281:      0.0004:    YES   
*:       608-43-5:Oc1ccc(O)c(c1C)C                                                                                                                        :      3.6027:      1.3600:      1.8807:     -0.5207:      0.0003:    YES   
*:       608-93-5:c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl                                                                                                              :     10.4432:      5.1700:      5.1069:      0.0631:      0.0006:    YES   
*:       609-19-8:Oc1cc(c(c(c1)Cl)Cl)Cl                                                                                                                   :      6.9673:      4.0100:      3.4676:      0.5424:      0.0005:    YES   
*:       609-39-2:O=[N+]([O-])c1occc1                                                                                                                     :      2.3210:      0.6600:      1.2762:     -0.6162:      0.0004:    YES   
*:       609-72-3:c1ccc(c(c1)N(C)C)C                                                                                                                      :      5.2342:      2.8500:      2.6502:      0.1998:      0.0003:    YES   
*:       611-13-2:O=C(OC)c1occc1                                                                                                                          :      1.9503:      1.0000:      1.1014:     -0.1014:      0.0004:    YES   
*:       611-20-1:N#Cc1ccccc1(O)                                                                                                                          :      3.1489:      1.6100:      1.6667:     -0.0567:      0.0003:    YES   
*:       612-16-8:OCc1ccccc1(OC)                                                                                                                          :      3.3982:      1.1300:      1.7843:     -0.6543:      0.0003:    YES   
*:       612-25-9:O=[N+]([O-])c1ccccc1CO                                                                                                                  :      3.1050:      1.2400:      1.6460:     -0.4060:      0.0004:    YES   
*:       612-57-7:n1cccc2cc(ccc12)Cl                                                                                                                      :      6.0651:      2.7300:      3.0421:     -0.3121:      0.0004:    YES   
*:       612-58-8:n1cc(cc2ccccc12)C                                                                                                                       :      5.5575:      2.5300:      2.8026:     -0.2726:      0.0003:    YES   
*:       612-62-4:n1c2ccccc2(ccc1Cl)                                                                                                                      :      6.0651:      2.7100:      3.0421:     -0.3321:      0.0004:    YES   
*:       613-50-3:O=[N+]([O-])c1ccc2ncccc2(c1)                                                                                                            :      4.4506:      1.8400:      2.2806:     -0.4406:      0.0005:    YES   
*:       613-94-5:O=C(NN)c1ccccc1                                                                                                                         :      1.0762:      0.1900:      0.6892:     -0.4992:      0.0003:    YES   
*:       614-61-9:O=C(O)COc1ccccc1Cl                                                                                                                      :      3.2419:      1.8600:      1.7105:      0.1495:      0.0004:    YES   
*:       614-99-3:O=C(OCC)c1occc1                                                                                                                         :      2.5692:      1.5200:      1.3933:      0.1267:      0.0004:    YES   
*:       615-15-6:n1c2ccccc2([nH]c1C)                                                                                                                     :      3.1554:      1.4300:      1.6697:     -0.2397:      0.0003:    YES   
*:       615-60-1:c1cc(c(cc1Cl)C)C                                                                                                                        :      6.7655:      3.8200:      3.3724:      0.4476:      0.0003:    YES   
*:       615-67-8:Oc1ccc(O)c(c1)Cl                                                                                                                        :      3.4915:      1.4000:      1.8283:     -0.4283:      0.0003:    YES   
*:       616-03-5:O=C1NC(=O)C(N1)C                                                                                                                        :     -2.3468:     -0.9100:     -0.9252:      0.0152:      0.0002:    YES   
*:       617-90-3:N#Cc1occc1                                                                                                                              :      2.7794:      0.9600:      1.4924:     -0.5324:      0.0004:    YES   
*:       618-49-5:O=C(N)c1cccc(O)c1                                                                                                                       :      1.4907:      0.3900:      0.8847:     -0.4947:      0.0003:    YES   
*:       618-62-2:O=[N+]([O-])c1cc(cc(c1)Cl)Cl                                                                                                            :      6.1664:      3.0900:      3.0898:      0.0002:      0.0005:    YES   
*:       618-80-4:O=[N+]([O-])c1cc(c(O)c(c1)Cl)Cl                                                                                                         :      5.3528:      2.9400:      2.7061:      0.2339:      0.0006:    YES   
*:       619-25-0:O=[N+]([O-])c1cccc(c1)CO                                                                                                                :      3.3095:      1.2100:      1.7424:     -0.5324:      0.0004:    YES   
*:       619-50-1:O=C(OC)c1ccc(cc1)[N+](=O)[O-]                                                                                                           :      2.8499:      1.8900:      1.5257:      0.3643:      0.0005:    YES   
*:       619-56-7:O=C(N)c1ccc(cc1)Cl                                                                                                                      :      3.6354:      1.5500:      1.8962:     -0.3462:      0.0004:    YES   
*:       619-57-8:O=C(N)c1ccc(O)cc1                                                                                                                       :      1.4907:      0.3300:      0.8847:     -0.5547:      0.0003:    YES   
*:       619-73-8:O=[N+]([O-])c1ccc(cc1)CO                                                                                                                :      3.3095:      1.2600:      1.7424:     -0.4824:      0.0004:    YES   
*:       619-84-1:O=C(O)c1ccc(cc1)N(C)C                                                                                                                   :      2.9331:      1.2800:      1.5649:     -0.2849:      0.0003:    YES   
*:       620-08-6:n1ccc(OC)cc1                                                                                                                            :      2.4691:      1.0000:      1.3461:     -0.3461:      0.0002:    YES   
*:       620-92-8:Oc1ccc(cc1)Cc2ccc(O)cc2                                                                                                                 :      6.4545:      2.9100:      3.2257:     -0.3157:      0.0005:    YES   
*:       621-36-3:O=C(O)Cc1cccc(c1)C                                                                                                                      :      3.9567:      1.9500:      2.0477:     -0.0977:      0.0003:    YES   
*:       621-38-5:O=C(Nc1cccc(c1)Br)C                                                                                                                     :      4.3104:      2.3100:      2.2145:      0.0955:      0.0004:    YES   
*:       621-84-1:O=C(OCc1ccccc1)N                                                                                                                        :      1.9052:      1.2000:      1.0801:      0.1199:      0.0003:    YES   
*:       621-88-5:O=C(N)COc1ccccc1                                                                                                                        :      1.9052:      0.7600:      1.0801:     -0.3201:      0.0003:    YES   
*:       622-29-7:N(=Cc1ccccc1)C                                                                                                                          :      3.9413:      1.6400:      2.0404:     -0.4004:      0.0003:    YES   
*:       622-47-9:O=C(O)Cc1ccc(cc1)C                                                                                                                      :      3.9567:      1.8600:      2.0477:     -0.1877:      0.0003:    YES   
*:       622-62-8:Oc1ccc(OCC)cc1                                                                                                                          :      3.3982:      1.8100:      1.7843:      0.0257:      0.0003:    YES   
*:       622-80-0:c1ccc(cc1)NCCC                                                                                                                          :      4.8252:      2.4500:      2.4573:     -0.0073:      0.0003:    YES   
*:       623-03-0:N#Cc1ccc(cc1)Cl                                                                                                                         :      5.2936:      2.4700:      2.6782:     -0.2082:      0.0004:    YES   
*:       623-08-5:c1cc(ccc1NC)C                                                                                                                           :      4.2063:      2.1500:      2.1654:     -0.0154:      0.0003:    YES   
*:       623-12-1:O(c1ccc(cc1)Cl)C                                                                                                                        :      5.1285:      2.7800:      2.6003:      0.1797:      0.0003:    YES   
*:       623-59-6:O=C(NC(=O)C)NC                                                                                                                          :     -2.1374:     -0.7000:     -0.8264:      0.1264:      0.0002:    YES   
*:       624-78-2:N(C)CC                                                                                                                                  :      0.8333:      0.1500:      0.5746:     -0.4246:      0.0001:    YES   
*:       625-48-9:O=[N+]([O-])CCO                                                                                                                         :     -0.2680:     -0.4200:      0.0552:     -0.4752:      0.0002:    YES   
*:       625-52-5:O=C(N)NCC                                                                                                                               :     -1.6778:     -0.7400:     -0.6097:     -0.1303:      0.0001:    YES   
*:       625-74-1:O=[N+]([O-])CC(C)C                                                                                                                      :      2.1925:      1.4000:      1.2156:      0.1844:      0.0002:    YES   
*:       625-84-3:c1cc([nH]c1C)C                                                                                                                          :      3.0323:      1.4700:      1.6117:     -0.1417:      0.0002:    YES   
*:       625-86-5:o1c(ccc1C)C                                                                                                                             :      4.2513:      2.2400:      2.1866:      0.0534:      0.0003:    YES   
*:       626-93-7:OC(C)CCCC                                                                                                                               :      2.9002:      1.7600:      1.5494:      0.2106:      0.0001:    YES   
*:       627-05-4:O=[N+]([O-])CCCC                                                                                                                        :      1.9880:      1.4700:      1.1192:      0.3508:      0.0002:    YES   
*:       627-12-3:O=C(OCCC)N                                                                                                                              :     -0.8488:      0.3600:     -0.2187:      0.5787:      0.0001:    YES   
*:       627-19-0:C#CCCC                                                                                                                                  :      3.6744:      1.9800:      1.9145:      0.0655:      0.0002:    YES   
*:       628-05-7:O=[N+]([O-])CCCCC                                                                                                                       :      2.6069:      2.0100:      1.4111:      0.5989:      0.0003:    YES   
*:       628-34-2:O(CC)CCCl                                                                                                                               :      2.7889:      0.9800:      1.4969:     -0.5169:      0.0002:    YES   
*:       628-73-9:N#CCCCCC                                                                                                                                :      3.0653:      1.6600:      1.6273:      0.0327:      0.0002:    YES   
*:       628-83-1:N#CSCCCC                                                                                                                                :      3.3242:      2.0300:      1.7494:      0.2806:      0.0002:    YES   
*:       630-18-2:N#CC(C)(C)C                                                                                                                             :      2.8553:      1.0800:      1.5282:     -0.4482:      0.0002:    YES   
*:       631-07-2:O=C1NC(=O)C(N1)(c2ccccc2)CC                                                                                                             :      1.9474:      1.5300:      1.1000:      0.4300:      0.0004:    YES   
*:       634-36-6:O(c1cccc(OC)c1(OC))C                                                                                                                    :      3.4081:      1.5300:      1.7890:     -0.2590:      0.0003:    YES   
*:       634-67-3:Nc1ccc(c(c1Cl)Cl)Cl                                                                                                                     :      6.5528:      3.3300:      3.2721:      0.0579:      0.0005:    YES   
*:       634-83-3:Nc1cc(c(c(c1Cl)Cl)Cl)Cl                                                                                                                 :      7.8840:      4.2700:      3.8999:      0.3701:      0.0006:    YES   
*:       634-90-2:c1c(cc(c(c1Cl)Cl)Cl)Cl                                                                                                                  :      9.1120:      4.5600:      4.4791:      0.0809:      0.0006:    YES   
*:       634-93-5:Nc1c(cc(cc1Cl)Cl)Cl                                                                                                                     :      6.5528:      3.5200:      3.2721:      0.2479:      0.0005:    YES   
*:       635-90-5:c1ccc(cc1)n2cccc2                                                                                                                       :      5.6387:      3.0800:      2.8410:      0.2390:      0.0004:    YES   
*:       636-97-5:O=C(NN)c1ccc(cc1)[N+](=O)[O-]                                                                                                           :      0.7928:      0.3500:      0.5555:     -0.2055:      0.0005:    YES   
*:       637-59-2:c1ccc(cc1)CCCBr                                                                                                                         :      7.2359:      3.7200:      3.5942:      0.1258:      0.0003:    YES   
*:       637-61-6:O=C1C=CC(=NCl)C=C1                                                                                                                      :      1.5295:      1.2600:      0.9029:      0.3571:      0.0003:    YES   
*:       640-61-9:O=S(=O)(NC)c1ccc(cc1)C                                                                                                                  :      2.9271:      1.2800:      1.5621:     -0.2821:      0.0004:    YES   
*:       646-06-0:O1COCC1                                                                                                                                 :     -0.3886:     -0.3700:     -0.0017:     -0.3683:      0.0001:    YES   
*:       651-06-9:O=S(=O)(Nc1ncc(OC)cn1)c2ccc(N)cc2                                                                                                       :      1.0808:      0.4100:      0.6913:     -0.2813:      0.0005:    YES   
*:       656-31-5:O=C(N)Nc1ccccc1(F)                                                                                                                      :      1.5479:      0.8800:      0.9116:     -0.0316:      0.0003:    YES   
*:       671-03-4:O=C(Oc1cc(c(cc1C)C)C)NC                                                                                                                 :      4.1711:      2.5200:      2.1488:      0.3712:      0.0004:    YES   
*:       672-76-4:O=C1C=CC(=CC=C1(O))C(C)C                                                                                                                :      3.4977:      1.8900:      1.8312:      0.0588:      0.0003:    YES   
*:       673-31-4:O=C(OCCCc1ccccc1)N                                                                                                                      :      3.1431:      1.9600:      1.6640:      0.2960:      0.0003:    YES   
*:       678-26-2:FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F                                                                                                   :      8.3457:      4.4000:      4.1176:      0.2824:      0.0003:    YES   
*:       680-31-9:O=P(N(C)C)(N(C)C)N(C)C                                                                                                                  :      0.6773:      0.2800:      0.5010:     -0.2210:      0.0002:    YES   
*:       681-57-2:O=C(O)CCC(C(=O)O)(C)C                                                                                                                   :      0.5486:      0.6700:      0.4403:      0.2297:      0.0002:    YES   
*:       688-04-0:O=C(O)C(CC(=O)C)CCC                                                                                                                     :      1.9811:      1.3100:      1.1159:      0.1941:      0.0002:    YES   
*:       692-94-4:O=C(OC)C=CC#CC#CC#CC                                                                                                                    :      6.1858:      3.1400:      3.0990:      0.0410:      0.0005:    YES   
*:       693-95-8:n1cscc1C                                                                                                                                :      2.6380:      0.9700:      1.4257:     -0.4557:      0.0002:    YES   
*:       693-98-1:n1cc[nH]c1C                                                                                                                             :      0.8806:      0.2400:      0.5969:     -0.3569:      0.0002:    YES   
*:       695-94-3:OCCN1C(=NCC1)C                                                                                                                          :     -0.0303:      0.0400:      0.1673:     -0.1273:      0.0002:    YES   
*:       698-63-5:O=Cc1oc(cc1)[N+](=O)[O-]                                                                                                                :      1.8615:      1.0100:      1.0595:     -0.0495:      0.0005:    YES   
*:       698-67-9:O=C(N)c1ccc(cc1)Br                                                                                                                      :      3.6914:      1.7600:      1.9226:     -0.1626:      0.0004:    YES   
*:       700-13-0:Oc1cc(c(O)c(c1C)C)C                                                                                                                     :      4.4262:      1.6900:      2.2691:     -0.5791:      0.0003:    YES   
*:       704-73-4:O=C(Oc1ccccc1(F))NC                                                                                                                     :      2.3769:      1.2500:      1.3026:     -0.0526:      0.0003:    YES   
*:       705-70-4:O=C(Oc1ccc(F)cc1)NC                                                                                                                     :      2.3769:      1.2800:      1.3026:     -0.0226:      0.0003:    YES   
*:       707-98-2:n2cnc1c(ncn1CCC)c2N                                                                                                                     :      0.8824:      0.7400:      0.5978:      0.1422:      0.0003:    YES   
*:       709-79-5:N#CC(=Cc1ccccc1)C(=O)N                                                                                                                  :      3.4522:      1.5600:      1.8098:     -0.2498:      0.0005:    YES   
*:       709-98-8:O=C(Nc1ccc(c(c1)Cl)Cl)CC                                                                                                                :      6.2045:      3.0700:      3.1078:     -0.0378:      0.0005:    YES   
*:       710-15-6:O=S(=O)(N)NCCc1ccccc1                                                                                                                   :      1.4945:      0.8100:      0.8864:     -0.0764:      0.0004:    YES   
*:       710-25-8:O=C(N)C=Cc1oc(cc1)[N+](=O)[O-]                                                                                                          :      1.8108:      0.6500:      1.0356:     -0.3856:      0.0006:    YES   
*:       711-82-0:OCCOc1cccc2ccccc12                                                                                                                      :      5.2640:      2.5000:      2.6642:     -0.1642:      0.0004:    YES   
*:       718-64-9:FC(F)(F)C(O)(c1ccccc1)C(F)(F)F                                                                                                          :      7.6607:      3.4100:      3.7946:     -0.3846:      0.0004:    YES   
*:       723-46-6:O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2                                                                                                         :      2.2440:      0.8900:      1.2399:     -0.3499:      0.0006:    YES   
*:       731-27-1:O=S(=O)(N(c1ccc(cc1)C)SC(F)(Cl)Cl)N(C)C                                                                                                 :      7.1532:      3.9000:      3.5552:      0.3448:      0.0006:    YES   
*:       738-70-5:n1cc(c(nc1N)N)Cc2cc(OC)c(OC)c(OC)c2                                                                                                     :      2.7943:      0.9100:      1.4994:     -0.5894:      0.0005:    YES   
*:       765-30-0:NC1CC1                                                                                                                                  :      0.4194:      0.0700:      0.3794:     -0.3094:      0.0001:    YES   
*:       766-09-6:N1(CC)CCCCC1                                                                                                                            :      3.0997:      1.7500:      1.6435:      0.1065:      0.0002:    YES   
*:       766-77-8:c1ccc(cc1)[Si](C)C                                                                                                                      :      6.6646:      3.9900:      3.3248:      0.6652:      0.0004:    YES   
*:       768-59-2:OCc1ccc(cc1)CC                                                                                                                          :      5.0353:      2.2700:      2.5563:     -0.2863:      0.0003:    YES   
*:       768-94-5:NC23(CC1CC(CC(C1)C2)C3)                                                                                                                 :      3.1076:      2.4400:      1.6472:      0.7928:      0.0004:    YES   
*:       768-95-6:OC23(CC1CC(CC(C1)C2)C3)                                                                                                                 :      3.3177:      2.1400:      1.7463:      0.3937:      0.0004:    YES   
*:       769-92-6:Nc1ccc(cc1)C(C)(C)C                                                                                                                     :      5.8532:      2.7000:      2.9421:     -0.2421:      0.0003:    YES   
*:       770-09-2:c1ccc(cc1)C[Si](C)(C)C                                                                                                                  :      8.1070:      4.1300:      4.0051:      0.1249:      0.0005:    YES   
*:       770-19-4:O=C(N)Nc1cccc(F)c1                                                                                                                      :      1.5479:      1.2900:      0.9116:      0.3784:      0.0003:    YES   
*:       771-99-3:c1ccc(cc1)C2CCNCC2                                                                                                                      :      5.3325:      2.3900:      2.6965:     -0.3065:      0.0003:    YES   
*:       774-40-3:O=C(OCC)C(O)c1ccccc1                                                                                                                    :      3.5576:      1.5300:      1.8595:     -0.3295:      0.0003:    YES   
*:       776-75-0:O=C(c1ccccc1)N2CCCCC2                                                                                                                   :      4.6685:      2.2000:      2.3834:     -0.1834:      0.0004:    YES   
*:       780-69-8:O(CC)[Si](OCC)(OCC)c1ccccc1                                                                                                             :      6.2908:      2.9900:      3.1485:     -0.1585:      0.0006:    YES   
*:       815-24-7:O=C(C(C)(C)C)C(C)(C)C                                                                                                                   :      5.3101:      3.0000:      2.6860:      0.3140:      0.0002:    YES   
*:       822-36-6:n1c[nH]cc1C                                                                                                                             :      0.8806:      0.2300:      0.5969:     -0.3669:      0.0002:    YES   
*:       823-09-6:n1cccnc1SC                                                                                                                              :      2.8323:      1.0100:      1.5174:     -0.5074:      0.0002:    YES   
*:       824-46-4:Oc1ccc(O)c(OC)c1                                                                                                                        :      1.9657:      0.4700:      1.1087:     -0.6387:      0.0003:    YES   
*:       824-75-9:O=C(N)c1ccc(F)cc1                                                                                                                       :      2.7759:      0.9100:      1.4908:     -0.5808:      0.0003:    YES   
*:       825-56-9:n1nc(oc1)c2ccccc2                                                                                                                       :      3.8277:      1.3100:      1.9868:     -0.6768:      0.0004:    YES   
*:       826-81-3:Oc1cccc2ccc(nc12)C                                                                                                                      :      4.5394:      2.3300:      2.3225:      0.0075:      0.0004:    YES   
*:       827-42-9:O=C2C=C(c1ccccc1)SS2                                                                                                                    :      5.5304:      3.0100:      2.7899:      0.2201:      0.0004:    YES   
*:       830-03-5:O=C(Oc1ccc(cc1)[N+](=O)[O-])C                                                                                                           :      2.8499:      1.5000:      1.5257:     -0.0257:      0.0005:    YES   
*:       830-96-6:O=C(O)CCc2c[nH]c1ccccc12                                                                                                                :      3.4204:      1.7500:      1.7948:     -0.0448:      0.0004:    YES   
*:       842-00-2:O=S(=O)(N)c2ccc(c1ccccc12)S(=O)(=O)CC                                                                                                   :      3.7181:      1.2400:      1.9351:     -0.6951:      0.0006:    YES   
*:       869-29-4:O=C(OC(OC(=O)C)C=C)C                                                                                                                    :      0.0791:      0.7800:      0.2189:      0.5611:      0.0003:    YES   
*:       872-31-1:c1cscc1Br                                                                                                                               :      4.5299:      2.6200:      2.3180:      0.3020:      0.0003:    YES   
*:       872-55-9:c1cc(CC)sc1                                                                                                                             :      4.7897:      2.8700:      2.4405:      0.4295:      0.0003:    YES   
*:       873-49-4:c1ccc(cc1)C2CC2                                                                                                                         :      5.3227:      3.2700:      2.6919:      0.5781:      0.0003:    YES   
*:       873-63-2:OCc1cccc(c1)Cl                                                                                                                          :      4.9240:      1.9400:      2.5039:     -0.5639:      0.0003:    YES   
*:       874-14-6:O=C1C=CN(C(=O)N1C)C                                                                                                                     :     -1.3738:     -0.5400:     -0.4663:     -0.0737:      0.0003:    YES   
*:       874-84-0:O=[N+]([O-])C=Cc1cccs1                                                                                                                  :      3.8323:      1.9600:      1.9890:     -0.0290:      0.0005:    YES   
*:       874-90-8:N#Cc1ccc(OC)cc1                                                                                                                         :      3.7678:      1.7000:      1.9586:     -0.2586:      0.0004:    YES   
*:       876-98-2:O=C(Oc1c(cccc1C)C)C                                                                                                                     :      4.5757:      2.3200:      2.3396:     -0.0196:      0.0003:    YES   
*:       877-11-2:c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)C                                                                                                           :     11.2666:      5.6200:      5.4952:      0.1248:      0.0007:    YES   
*:       879-39-0:O=[N+]([O-])c1cc(c(c(c1Cl)Cl)Cl)Cl                                                                                                      :      8.6242:      3.9300:      4.2490:     -0.3190:      0.0007:    YES   
*:       882-14-4:O=C(Nc1ccc(c(c1)Cl)Cl)C(C)C                                                                                                             :      7.0280:      3.7200:      3.4962:      0.2238:      0.0005:    YES   
*:       882-26-8:O=[N+]([O-])C=Cc1cccc(c1)[N+](=O)[O-]                                                                                                   :      4.1936:      1.8200:      2.1594:     -0.3394:      0.0006:    YES   
*:       890-67-5:O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))C                                                                                                 :     -0.2078:      0.0800:      0.0836:     -0.0036:      0.0006:    YES   
*:       920-66-1:FC(F)(F)C(O)C(F)(F)F                                                                                                                    :      3.4643:      1.6600:      1.8154:     -0.1554:      0.0002:    YES   
*:       923-26-2:O=C(OCC(O)C)C(=C)C                                                                                                                      :      1.3621:      0.9700:      0.8240:      0.1460:      0.0002:    YES   
*:       933-78-8:Oc1cc(cc(c1Cl)Cl)Cl                                                                                                                     :      6.7628:      3.8400:      3.3711:      0.4689:      0.0005:    YES   
*:       933-90-4:O=C(N)c1ncccc1(O)                                                                                                                       :      0.1625:      0.6500:      0.2582:      0.3918:      0.0003:    YES   
*:       934-32-7:n1c(N)[nH]c2ccccc12                                                                                                                     :      1.3083:      0.9100:      0.7986:      0.1114:      0.0003:    YES   
*:       935-92-2:O=C1C=C(C(=O)C(=C1C)C)C                                                                                                                 :      2.8787:      1.8200:      1.5393:      0.2807:      0.0003:    YES   
*:       935-95-5:Oc1c(c(cc(c1Cl)Cl)Cl)Cl                                                                                                                 :      8.0940:      3.8800:      3.9989:     -0.1189:      0.0006:    YES   
*:       937-40-6:O=NN(C)Cc1ccccc1                                                                                                                        :      1.6952:      1.5500:      0.9811:      0.5689:      0.0003:    YES   
*:       938-16-9:O=C(c1ccccc1)C(C)(C)C                                                                                                                   :      6.4172:      3.0000:      3.2081:     -0.2081:      0.0003:    YES   
*:       938-56-7:OCCn2nnc1ccccc12                                                                                                                        :      1.5972:      0.5000:      0.9349:     -0.4349:      0.0003:    YES   
*:       939-23-1:n1ccc(cc1)c2ccccc2                                                                                                                      :      6.3389:      2.5900:      3.1712:     -0.5812:      0.0004:    YES   
*:       941-69-5:O=C1C=CC(=O)N1c2ccccc2                                                                                                                  :      1.8826:      1.0900:      1.0695:      0.0205:      0.0004:    YES   
*:       942-79-0:N#Cc1ccccc1(OC(=O)NC)                                                                                                                   :      2.0802:      0.8600:      1.1627:     -0.3027:      0.0004:    YES   
*:       943-49-7:N#Cc1cccc(OC(=O)NC)c1                                                                                                                   :      2.0802:      0.9700:      1.1627:     -0.1927:      0.0004:    YES   
*:       943-88-4:O=C(C=Cc1ccc(OC)cc1)C                                                                                                                   :      4.9297:      2.2500:      2.5066:     -0.2566:      0.0004:    YES   
*:       944-22-9:O(CC)P(CC)(=S)Sc1ccccc1                                                                                                                 :      8.4622:      3.9400:      4.1726:     -0.2326:      0.0004:    YES   
*:       946-80-5:O(c1ccccc1)Cc2ccccc2                                                                                                                    :      7.2681:      3.7900:      3.6094:      0.1806:      0.0004:    YES   
*:       947-04-6:O=C1NCCCCCCCCCCC1                                                                                                                       :      4.7070:      2.9200:      2.4015:      0.5185:      0.0003:    YES   
*:       947-73-9:Nc2cc1ccccc1c3ccccc23                                                                                                                   :      6.1077:      3.5600:      3.0621:      0.4979:      0.0007:    YES   
*:       950-35-6:O=[N+]([O-])c1ccc(OP(=O)(OC)OC)cc1                                                                                                      :      1.9266:      1.3300:      1.0902:      0.2398:      0.0005:    YES   
*:       952-13-6:n1cccc2nc([nH]c12)c3ccc(cc3)Cl                                                                                                          :      5.2134:      2.9500:      2.6403:      0.3097:      0.0007:    YES   
*:       952-14-7:Fc1ccc(cc1)c2nc3ncccc3([nH]2)                                                                                                           :      4.3539:      2.5200:      2.2350:      0.2850:      0.0007:    YES   
*:       953-17-3:O(C)P(OC)(=S)SCSc1ccc(cc1)Cl                                                                                                            :      9.0342:      4.8200:      4.4423:      0.3777:      0.0005:    YES   
*:       962-58-3:O=P(Oc1nc(nc(c1)C)C(C)C)(OCC)OCC                                                                                                        :      3.8808:      2.0700:      2.0119:      0.0581:      0.0004:    YES   
*:       999-10-0:O=C(OCC)CCCO                                                                                                                            :      0.5991:      0.4300:      0.4642:     -0.0342:      0.0002:    YES   
*:       999-29-1:[N-]=[N+]=CC(=O)NCC(=O)OCC                                                                                                              :      1.6206:     -0.0800:      0.9459:     -1.0259:      0.0005:    YES   
*:       999-61-1:O=C(OCC(O)C)C=C                                                                                                                         :      0.5387:      0.3500:      0.4356:     -0.0856:      0.0002:    YES   
*:      1001-52-1:CCCC[Si](C)C                                                                                                                            :      4.9440:      3.5700:      2.5133:      1.0567:      0.0003:    YES   
*:      1003-09-4:c1cc(Br)sc1                                                                                                                             :      4.7344:      2.7500:      2.4144:      0.3356:      0.0003:    YES   
*:      1006-59-3:Oc1c(cccc1CC)CC                                                                                                                         :      5.6542:      3.0300:      2.8483:      0.1817:      0.0003:    YES   
*:      1007-36-9:O=C(Nc1ccccc1)NC                                                                                                                        :      1.6952:      1.1200:      0.9811:      0.1389:      0.0003:    YES   
*:      1008-89-5:n1ccccc1c2ccccc2                                                                                                                        :      6.1344:      2.6300:      3.0748:     -0.4448:      0.0004:    YES   
*:      1010-60-2:O=C1C=C(C(=O)c2ccccc12)Cl                                                                                                               :      4.4418:      2.2900:      2.2764:      0.0136:      0.0005:    YES   
*:      1011-54-7:O=C(O)C=Cc1ccccc1(OC)                                                                                                                   :      3.2927:      2.1800:      1.7345:      0.4455:      0.0004:    YES   
*:      1022-45-3:O=C1N=C(Nc2ccccc12)c3ccccc3                                                                                                             :      3.3736:      2.5300:      1.7727:      0.7573:      0.0007:    YES   
*:      1072-83-9:O=C(c1ccc[nH]1)C                                                                                                                        :      1.7492:      0.9300:      1.0066:     -0.0766:      0.0003:    YES   
*:      1077-05-0:O(c1ccccc1)P2OCCO2                                                                                                                      :      2.5579:      1.4200:      1.3880:      0.0320:      0.0003:    YES   
*:      1083-48-3:O=[N+]([O-])c1ccc(cc1)Cc2ccncc2                                                                                                         :      6.4700:      2.8800:      3.2330:     -0.3530:      0.0006:    YES   
*:      1088-11-5:O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))Cl                                                                                                      :      5.5282:      2.9300:      2.7888:      0.1412:      0.0008:    YES   
*:      1116-82-1:N#CCCN(N=O)CCC#N                                                                                                                        :     -1.1178:      0.0800:     -0.3456:      0.4256:      0.0004:    YES   
*:      1119-40-0:O=C(OC)CCCC(=O)OC                                                                                                                       :      0.1396:      0.6200:      0.2474:      0.3726:      0.0002:    YES   
*:      1122-81-2:n1ccc(cc1)CCC                                                                                                                           :      4.7251:      2.1000:      2.4101:     -0.3101:      0.0002:    YES   
*:      1123-54-2:n1nc2c(ncnc2([nH]1))N                                                                                                                   :     -2.4718:     -0.9600:     -0.9842:      0.0242:      0.0003:    YES   
*:      1125-78-6:Oc1ccc2c(c1)CCCC2                                                                                                                       :      4.9236:      2.9000:      2.5037:      0.3963:      0.0003:    YES   
*:      1125-80-0:n1cc2ccccc2(cc1C)                                                                                                                       :      5.5575:      2.6800:      2.8026:     -0.1226:      0.0003:    YES   
*:      1126-00-7:n1cccn1c2ccccc2                                                                                                                         :      4.1060:      2.2000:      2.1181:      0.0819:      0.0003:    YES   
*:      1129-26-6:O=S(=O)(N)c1ccc(OC)cc1                                                                                                                  :      1.2900:      0.4700:      0.7900:     -0.3200:      0.0003:    YES   
*:      1129-50-6:O=C(Nc1ccccc1)CCC                                                                                                                       :      4.1612:      2.0500:      2.1441:     -0.0941:      0.0003:    YES   
*:      1135-00-8:O=S(=O)(N)c1ccc(cc1)CCCC                                                                                                                :      4.1650:      2.4500:      2.1459:      0.3041:      0.0004:    YES   
*:      1135-43-9:O=C(Oc1ccc(cc1)C(=O)C)NC                                                                                                                :      2.2691:      1.0100:      1.2518:     -0.2418:      0.0004:    YES   
*:      1137-42-4:O=C(c1ccccc1)c2ccc(O)cc2                                                                                                                :      6.1895:      3.0700:      3.1007:     -0.0307:      0.0005:    YES   
*:      1141-88-4:Nc1ccccc1SSc2ccccc2(N)                                                                                                                  :      6.9667:      3.0500:      3.4672:     -0.4172:      0.0005:    YES   
*:      1143-78-8:O=C(OCC)CC(n2nnc1ccccc12)C                                                                                                              :      3.1990:      2.2700:      1.6903:      0.5797:      0.0004:    YES   
*:      1146-98-1:O=C2c3ccccc3(C(=O)C2(c1ccc(cc1)Br))                                                                                                     :      7.2267:      3.7600:      3.5899:      0.1701:      0.0008:    YES   
*:      1146-99-2:O=C2c3ccccc3(C(=O)C2(c1ccc(cc1)Cl))                                                                                                     :      7.1708:      3.6100:      3.5635:      0.0465:      0.0008:    YES   
*:      1159-93-9:O=C2c3ccccc3(Nc1cc(ccc1N2CCN(C)C)Cl)                                                                                                    :      5.8030:      3.7300:      2.9184:      0.8116:      0.0008:    YES   
*:      1165-48-6:O=C2c3ccc(OC)c(c3(OC(c1ccccc1)=C2C))CN(C)C                                                                                              :      7.0973:      3.6500:      3.5289:      0.1211:      0.0008:    YES   
*:      1194-65-6:N#Cc1c(cccc1Cl)Cl                                                                                                                       :      6.4202:      2.7400:      3.2095:     -0.4695:      0.0005:    YES   
*:      1195-08-0:O=CC1=CNC(=O)NC1(=O)                                                                                                                    :     -3.2758:     -1.0300:     -1.3634:      0.3334:      0.0003:    YES   
*:      1195-14-8:c1ccc2c(c1)cc(C)s2                                                                                                                      :      6.4455:      3.7100:      3.2214:      0.4886:      0.0004:    YES   
*:      1197-22-4:O=S(=O)(Nc1ccccc1)C                                                                                                                     :      2.1036:      0.9500:      1.1737:     -0.2237:      0.0003:    YES   
*:      1199-99-1:c1ccc(cc1)CCCN(C)C                                                                                                                      :      6.2676:      2.7300:      3.1376:     -0.4076:      0.0003:    YES   
*:      1202-32-0:O=[N+]([O-])C(=Cc1ccccc1)CC                                                                                                             :      5.9194:      2.8600:      2.9733:     -0.1133:      0.0005:    YES   
*:      1207-63-2:O=S2(=O)(NC(=Nc1ccc(cc12)Cl)CC)                                                                                                         :      2.6535:      1.6200:      1.4331:      0.1869:      0.0005:    YES   
*:      1210-12-4:N#Cc1c3ccccc3(cc2ccccc12)                                                                                                               :      7.5107:      4.2600:      3.7238:      0.5362:      0.0008:    YES   
*:      1212-29-9:N(C(NC1CCCCC1)=S)C2CCCCC2                                                                                                               :      5.6721:      3.6900:      2.8567:      0.8333:      0.0003:    YES   
*:      1214-39-7:n2cnc(NCc1ccccc1)c3nc[nH]c23                                                                                                            :      1.9449:      1.5700:      1.0988:      0.4712:      0.0006:    YES   
*:      1220-55-9:O=C(NN1CCCC1)NS(=O)(=O)c2ccc(cc2)C                                                                                                      :      1.1376:      0.6500:      0.7181:     -0.0681:      0.0005:    YES   
*:      1431-39-6:O=S(=O)(N)c2cccc1c2(cccc1N(C)C)                                                                                                         :      3.9737:      2.0100:      2.0557:     -0.0457:      0.0005:    YES   
*:      1443-94-3:O=C(NN1CCCCC1)NS(=O)(=O)c2ccc(cc2)C                                                                                                     :      1.7566:      1.3400:      1.0100:      0.3300:      0.0005:    YES   
*:      1448-87-9:n1cc(nc2ccccc12)Cl                                                                                                                      :      4.7369:      2.2300:      2.4157:     -0.1857:      0.0004:    YES   
*:      1452-77-3:O=C(N)c1ncccc1                                                                                                                          :      0.9761:      0.1500:      0.6419:     -0.4919:      0.0003:    YES   
*:      1455-77-2:n1[nH]c(nc1N)N                                                                                                                          :     -3.3182:     -1.6100:     -1.3834:     -0.2266:      0.0002:    YES   
*:      1457-85-8:O=C(OCC)C(=O)Nc1ccccc1                                                                                                                  :      2.0646:      1.4800:      1.1553:      0.3247:      0.0004:    YES   
*:      1461-22-9:CCCC[Sn](CCCC)(CCCC)Cl                                                                                                                  :      5.9891:      4.7600:      3.0062:      1.7538:      0.0008:    YES   
*:      1467-23-8:O=C(NCC)NS(=O)(=O)c1ccc(cc1)C                                                                                                           :      1.8584:      1.1400:      1.0580:      0.0820:      0.0004:    YES   
*:      1467-34-1:O=C(Nc1cc(c(c(c1)C)C)C)C                                                                                                                :      5.3936:      2.5000:      2.7254:     -0.2254:      0.0004:    YES   
*:      1480-19-9:O=C(c1ccc(F)cc1)CCCN3CCN(c2ccccc2(OC))CC3                                                                                               :      7.8339:      3.6000:      3.8762:     -0.2762:      0.0008:    YES   
*:      1492-96-2:O=C1Nc3ccc(cc3(C(=NC1)c2ccc(F)cc2))Cl                                                                                                   :      5.9998:      2.9000:      3.0113:     -0.1113:      0.0008:    YES   
*:      1504-26-3:O=C(Nc1ccccc1[N+](=O)[O-])Cc2ccccc2                                                                                                     :      5.9061:      2.7300:      2.9671:     -0.2371:      0.0007:    YES   
*:      1523-06-4:O=C(Oc1cccc(c1)[N+](=O)[O-])C                                                                                                           :      2.8499:      1.8200:      1.5257:      0.2943:      0.0005:    YES   
*:      1532-84-9:n1ccc2ccccc2(c1N)                                                                                                                       :      3.7104:      1.9000:      1.9315:     -0.0315:      0.0003:    YES   
*:      1535-61-1:O=S(=O)(N)c2cc1c(N=CNS1(=O)(=O))cc2(F)                                                                                                  :     -1.9512:     -0.2900:     -0.7386:      0.4486:      0.0005:    YES   
*:      1551-06-0:c1c[nH]c(c1)CC                                                                                                                          :      3.0323:      1.5900:      1.6117:     -0.0217:      0.0002:    YES   
*:      1552-94-9:O=C(O)C=CC=Cc1ccccc1                                                                                                                    :      4.4602:      3.1500:      2.2851:      0.8649:      0.0004:    YES   
*:      1555-94-8:n1cccc2cccc(OCC)c12                                                                                                                     :      5.1584:      2.2500:      2.6144:     -0.3644:      0.0004:    YES   
*:      1570-45-2:O=C(OCC)c1ccncc1                                                                                                                        :      2.4240:      1.4300:      1.3248:      0.1052:      0.0003:    YES   
*:      1570-64-5:Oc1ccc(cc1C)Cl                                                                                                                          :      4.9240:      2.6300:      2.5039:      0.1261:      0.0003:    YES   
*:      1571-33-1:O=P(O)(O)c1ccccc1                                                                                                                       :      1.9901:      0.5400:      1.1202:     -0.5802:      0.0003:    YES   
*:      1571-92-2:O=[N+]([O-])c1ccc2[nH]c(nc2(c1))c3ccccc3C                                                                                               :      5.5460:      3.4200:      2.7972:      0.6228:      0.0008:    YES   
*:      1576-43-8:O=S(=O)(N)c1ccc(O)cc1                                                                                                                   :      0.6711:      0.0600:      0.4981:     -0.4381:      0.0003:    YES   
*:      1603-41-4:n1cc(ccc1N)C                                                                                                                            :      2.2591:      1.0200:      1.2470:     -0.2270:      0.0002:    YES   
*:      1608-68-0:O=C(Oc1ccccc1C(C)C)C                                                                                                                    :      5.1946:      2.7800:      2.6315:      0.1485:      0.0004:    YES   
*:      1628-89-3:n1ccccc1OC                                                                                                                              :      2.2646:      1.3400:      1.2497:      0.0903:      0.0002:    YES   
*:      1646-27-1:O=C(OC)c1oc2ccccc2(c1)                                                                                                                  :      4.2250:      2.5300:      2.1742:      0.3558:      0.0005:    YES   
*:      1673-47-8:O=C(NN)c1cccc(c1)Cl                                                                                                                     :      2.4074:      1.1800:      1.3170:     -0.1370:      0.0004:    YES   
*:      1677-27-6:O=C2c1ccccc1SS2                                                                                                                         :      4.3529:      2.7300:      2.2345:      0.4955:      0.0003:    YES   
*:      1678-25-7:O=S(=O)(Nc1ccccc1)c2ccccc2                                                                                                              :      4.9554:      2.5800:      2.5187:      0.0613:      0.0005:    YES   
*:      1680-21-3:O=C(OCCOCCOCCOC(=O)C=C)C=C                                                                                                              :      0.6683:      0.9600:      0.4968:      0.4632:      0.0004:    YES   
*:      1695-04-1:O(c1ccccc1)c2ccccc2(OC)                                                                                                                 :      6.4545:      2.9200:      3.2257:     -0.3057:      0.0005:    YES   
*:      1698-60-8:O=C1C(=C(N)C=NN1c2ccccc2)Cl                                                                                                             :      1.7756:      1.1400:      1.0190:      0.1210:      0.0005:    YES   
*:      1708-29-8:O1CC=CC1                                                                                                                                :      0.9834:      0.4600:      0.6454:     -0.1854:      0.0001:    YES   
*:      1709-59-7:O=S(=O)(c1ccc(N)cc1)N(C)C                                                                                                               :      1.9035:      0.6700:      1.0793:     -0.4093:      0.0004:    YES   
*:      1722-10-7:n1nc(ccc1OC)Cl                                                                                                                          :      2.2676:      0.8900:      1.2510:     -0.3610:      0.0003:    YES   
*:      1722-18-5:n1cnc(nc1)c2ccccc2                                                                                                                      :      3.6825:      1.9300:      1.9184:      0.0116:      0.0003:    YES   
*:      1771-65-9:O=C(O)C(C)CC(=O)c1ccccc1                                                                                                                :      4.1161:      1.6200:      2.1229:     -0.5029:      0.0004:    YES   
*:      1792-40-1:O=[N+]([O-])c1ccc2[nH]c(nc2(c1))C                                                                                                       :      2.8720:      1.9400:      1.5361:      0.4039:      0.0005:    YES   
*:      1805-02-3:n1c(N)n(c2ccc(OC)cc12)C                                                                                                                 :      2.3108:      0.8700:      1.2714:     -0.4014:      0.0003:    YES   
*:      1805-32-9:OCc1ccc(c(c1)Cl)Cl                                                                                                                      :      6.2551:      2.7400:      3.1317:     -0.3917:      0.0004:    YES   
*:      1812-30-2:O=C1Nc3ccc(cc3(C(=NC1)c2ncccc2))Br                                                                                                      :      4.2559:      2.0500:      2.1888:     -0.1388:      0.0008:    YES   
*:      1821-12-1:O=C(O)CCCc1ccccc1                                                                                                                       :      4.3712:      2.4200:      2.2432:      0.1768:      0.0003:    YES   
*:      1824-47-1:O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))CCl                                                                                               :      0.9189:      0.1100:      0.6150:     -0.5050:      0.0007:    YES   
*:      1824-58-4:O=S(=O)(N)c1cc2c(cc1Cl)NC(NS2(=O)(=O))CC                                                                                                :      0.4112:      0.3000:      0.3755:     -0.0755:      0.0006:    YES   
*:      1828-76-8:O=C1OC(O)(c2ccccc12)C                                                                                                                   :      2.2081:      0.8100:      1.2230:     -0.4130:      0.0003:    YES   
*:      1841-19-6:O=C2NCN(c1ccccc1)C25(CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC5)                                                                              :     12.7725:      5.8600:      6.2054:     -0.3454:      0.0021:    YES   
*:      1864-94-4:O=COc1ccccc1                                                                                                                            :      2.3098:      1.2600:      1.2710:     -0.0110:      0.0003:    YES   
*:      1877-72-1:N#Cc1cccc(c1)C(=O)O                                                                                                                     :      2.6893:      1.4800:      1.4499:      0.0301:      0.0004:    YES   
*:      1878-67-7:O=C(O)Cc1cccc(c1)Br                                                                                                                     :      4.5204:      2.3700:      2.3135:      0.0565:      0.0004:    YES   
*:      1878-68-8:O=C(O)Cc1ccc(cc1)Br                                                                                                                     :      4.5204:      2.3100:      2.3135:     -0.0035:      0.0004:    YES   
*:      1878-76-8:O=C(O)COc1cccc(c1)SC                                                                                                                    :      3.8165:      1.9000:      1.9816:     -0.0816:      0.0003:    YES   
*:      1878-80-4:O=C(O)COc1cccc(c1)C(=O)C                                                                                                                :      2.4791:      0.9800:      1.3508:     -0.3708:      0.0004:    YES   
*:      1878-81-5:O=C(O)COc1ccc(cc1)C(=O)C                                                                                                                :      2.4791:      0.8700:      1.3508:     -0.4808:      0.0004:    YES   
*:      1878-85-9:O=C(O)COc1ccccc1(OC)                                                                                                                    :      1.9206:      0.9800:      1.0874:     -0.1074:      0.0003:    YES   
*:      1878-88-2:O=C(O)COc1cccc(c1)[N+](=O)[O-]                                                                                                          :      1.8318:      1.3700:      1.0455:      0.3245:      0.0005:    YES   
*:      1879-58-9:N#Cc1cccc(OCC(=O)O)c1                                                                                                                   :      2.2902:      0.9500:      1.2617:     -0.3117:      0.0004:    YES   
*:      1885-29-6:N#Cc1ccccc1(N)                                                                                                                          :      2.9388:      1.4000:      1.5676:     -0.1676:      0.0003:    YES   
*:      1885-87-6:N(=Cc1ccccc1)N2CCCCC2                                                                                                                   :      4.4584:      3.0400:      2.2843:      0.7557:      0.0004:    YES   
*:      1904-58-1:O=C(NN)c1ccccc1(N)                                                                                                                      :      0.0526:     -0.1800:      0.2064:     -0.3864:      0.0003:    YES   
*:      1939-21-5:O=C(Nc1cccc(c1)C(F)(F)F)Cc2ccccc2                                                                                                       :      8.4279:      3.8400:      4.1564:     -0.3164:      0.0006:    YES   
*:      1948-92-1:O=[N+]([O-])c1ccc(cc1)S(=O)(=O)c2ccc(N)cc2                                                                                              :      4.8765:      2.0400:      2.4815:     -0.4415:      0.0007:    YES   
*:      1984-59-4:O(c1cccc(c1Cl)Cl)C                                                                                                                      :      6.2551:      3.2400:      3.1317:      0.1083:      0.0004:    YES   
*:      1985-51-9:O=C(OCC(C)(C)COC(=O)C(=C)C)C(=C)C                                                                                                       :      4.1414:      2.7900:      2.1348:      0.6552:      0.0004:    YES   
*:      1989-33-9:O=C(O)C2c3ccccc3(c1ccccc12)                                                                                                             :      5.2811:      2.8000:      2.6723:      0.1277:      0.0007:    YES   
*:      2011-67-8:O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))[N+](=O)[O-])C                                                                                         :      4.7371:      2.1600:      2.4157:     -0.2557:      0.0009:    YES   
*:      2012-81-9:N#CC(c1ccc(cc1)Cl)C(C)C                                                                                                                 :      8.1784:      3.4100:      4.0387:     -0.6287:      0.0005:    YES   
*:      2018-61-3:O=C(O)C(NC(=O)C)Cc1ccccc1                                                                                                               :      2.8880:      0.9300:      1.5437:     -0.6137:      0.0004:    YES   
*:      2021-28-5:O=C(OCC)CCc1ccccc1                                                                                                                      :      4.9902:      2.7300:      2.5351:      0.1949:      0.0003:    YES   
*:      2032-59-9:O=C(Oc1ccc(c(c1)C)N(C)C)NC                                                                                                              :      3.1475:      1.9000:      1.6660:      0.2340:      0.0004:    YES   
*:      2032-65-7:O=C(Oc1cc(c(c(c1)C)SC)C)NC                                                                                                              :      5.2534:      2.9200:      2.6592:      0.2608:      0.0004:    YES   
*:      2034-22-2:n1c([nH]c(c1Br)Br)Br                                                                                                                    :      4.2185:      1.9600:      2.1711:     -0.2111:      0.0004:    YES   
*:      2046-17-5:O=C(OC)CCCc1ccccc1                                                                                                                      :      4.9902:      2.7700:      2.5351:      0.2349:      0.0003:    YES   
*:      2046-33-5:O(C)CCCc1ccccc1                                                                                                                         :      5.6542:      2.7000:      2.8483:     -0.1483:      0.0003:    YES   
*:      2050-45-5:O=C(Nc1cc(cc(c1)C)C)C                                                                                                                   :      4.5702:      2.1700:      2.3370:     -0.1670:      0.0003:    YES   
*:      2050-67-1:c1cc(cc(c1)Cl)c2cccc(c2)Cl                                                                                                              :     10.3294:      5.2700:      5.0532:      0.2168:      0.0006:    YES   
*:      2050-68-2:c1cc(ccc1c2ccc(cc2)Cl)Cl                                                                                                                :     10.1250:      5.2300:      4.9568:      0.2732:      0.0006:    YES   
*:      2050-69-3:c1ccc2c(c1)ccc(c2Cl)Cl                                                                                                                  :      8.7245:      4.4200:      4.2963:      0.1237:      0.0005:    YES   
*:      2050-75-1:c1ccc2cc(c(cc2(c1))Cl)Cl                                                                                                                :      8.9290:      4.4200:      4.3927:      0.0273:      0.0005:    YES   
*:      2050-76-2:Oc2c1ccccc1c(cc2Cl)Cl                                                                                                                   :      7.5020:      4.2300:      3.7197:      0.5103:      0.0005:    YES   
*:      2051-61-8:c1ccc(cc1)c2cccc(c2)Cl                                                                                                                  :      8.9983:      4.5800:      4.4254:      0.1546:      0.0005:    YES   
*:      2051-62-9:c1ccc(cc1)c2ccc(cc2)Cl                                                                                                                  :      8.9983:      4.6100:      4.4254:      0.1846:      0.0005:    YES   
*:      2052-07-5:c1ccc(cc1)c2ccccc2Br                                                                                                                    :      8.8498:      4.5900:      4.3554:      0.2346:      0.0005:    YES   
*:      2070-61-3:O=S(=O)(Nc1ccccc1)CF                                                                                                                    :      2.3708:      1.3500:      1.2997:      0.0503:      0.0003:    YES   
*:      2095-17-2:NCCCN3c1ccccc1Sc2ccc(cc23)Cl                                                                                                            :      7.5450:      4.4700:      3.7400:      0.7300:      0.0008:    YES   
*:      2100-42-7:O(c1ccc(OC)c(c1)Cl)C                                                                                                                    :      4.9339:      2.6900:      2.5085:      0.1815:      0.0004:    YES   
*:      2113-57-7:c1ccc(cc1)c2cccc(c2)Br                                                                                                                  :      9.0543:      4.8500:      4.4518:      0.3982:      0.0005:    YES   
*:      2142-63-4:O=C(c1cccc(c1)Br)C                                                                                                                      :      5.5384:      2.4700:      2.7937:     -0.3237:      0.0004:    YES   
*:      2157-98-4:O=C(C=C(OP(=O)(OC)OC)C)NC                                                                                                               :     -1.0542:     -0.2000:     -0.3156:      0.1156:      0.0003:    YES   
*:      2183-54-2:Oc1c(cc(cc1Br)Br)CO                                                                                                                     :      5.3490:      2.7200:      2.7043:      0.0157:      0.0004:    YES   
*:      2202-79-1:O=C1C=CC(=O)c2cc(c(cc12)C)C                                                                                                             :      4.7575:      2.4900:      2.4254:      0.0646:      0.0004:    YES   
*:      2213-70-9:O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NC                                                                                                          :      5.7889:      3.0600:      2.9118:      0.1482:      0.0006:    YES   
*:      2213-84-5:O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NCC                                                                                                         :      6.4079:      3.1800:      3.2037:     -0.0237:      0.0006:    YES   
*:      2213-87-8:O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NCCCC                                                                                                       :      7.6458:      4.1800:      3.7875:      0.3925:      0.0007:    YES   
*:      2213-88-9:O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NCC(C)C                                                                                                     :      7.8503:      3.8600:      3.8840:     -0.0240:      0.0007:    YES   
*:      2214-33-7:O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)NC(C)(C)C                                                                                                   :      8.0548:      3.8300:      3.9804:     -0.1504:      0.0007:    YES   
*:      2214-34-8:O=P(Oc1cc(c(cc1Cl)Cl)Cl)(OC)N                                                                                                           :      5.1699:      2.5300:      2.6199:     -0.0899:      0.0006:    YES   
*:      2216-45-7:O=C(OCc1ccc(cc1)C)C                                                                                                                     :      4.5757:      2.4400:      2.3396:      0.1004:      0.0003:    YES   
*:      2216-68-4:c1ccc2c(c1)cccc2(NC)                                                                                                                    :      5.8621:      2.8800:      2.9463:     -0.0663:      0.0004:    YES   
*:      2237-30-1:N#Cc1cccc(N)c1                                                                                                                          :      2.9388:      1.0700:      1.5676:     -0.4976:      0.0003:    YES   
*:      2243-81-4:O=C(N)c2cccc1ccccc12                                                                                                                    :      4.3746:      1.8800:      2.2447:     -0.3647:      0.0004:    YES   
*:      2251-64-1:O=S2(=O)(NC(=Nc1cc(ccc12)Cl)C(F)(F)F)                                                                                                   :      3.2450:      1.6500:      1.7120:     -0.0620:      0.0005:    YES   
*:      2255-15-4:O=[N+]([O-])c1ccc(OP(=O)(OC)OC)cc1Cl                                                                                                    :      3.0532:      1.8300:      1.6216:      0.2084:      0.0006:    YES   
*:      2262-52-4:O=C(OCC)C(=Cc1ccccc1(F))C(=O)OCC                                                                                                        :      5.1616:      3.0400:      2.6160:      0.4240:      0.0005:    YES   
*:      2274-08-0:O=C(N)NC(=O)CC(C)C                                                                                                                      :     -0.6950:      0.4500:     -0.1462:      0.5962:      0.0002:    YES   
*:      2285-16-7:O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))C(F)(F)F                                                                                                :      6.2310:      3.1000:      3.1203:     -0.0203:      0.0008:    YES   
*:      2303-16-4:O=C(N(C(C)C)C(C)C)SCC(=CCl)Cl                                                                                                           :      7.5671:      4.4900:      3.7504:      0.7396:      0.0004:    YES   
*:      2314-09-2:O=C(OCCCC)C2(O)(c3ccccc3(c1ccccc12))                                                                                                    :      7.1479:      3.7000:      3.5527:      0.1473:      0.0007:    YES   
*:      2338-31-0:FC(F)(F)c2nc1c(cccc1Cl)[nH]2                                                                                                            :      5.4925:      2.9300:      2.7720:      0.1580:      0.0005:    YES   
*:      2348-74-5:O=C1C=C(NC(=O)C)C(=O)c2ccccc12                                                                                                          :      2.2464:      1.2900:      1.2411:      0.0489:      0.0005:    YES   
*:      2348-82-5:O=C1C=C(OC)C(=O)c2ccccc12                                                                                                               :      2.9160:      1.3500:      1.5569:     -0.2069:      0.0004:    YES   
*:      2364-46-7:O=[N+]([O-])c2cc1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-]                                                                                  :      5.0076:      2.3000:      2.5433:     -0.2433:      0.0008:    YES   
*:      2364-50-3:O=C(Nc1ccccc1)CC(C)C                                                                                                                    :      4.9846:      2.5100:      2.5325:     -0.0225:      0.0004:    YES   
*:      2373-84-4:O=C1NC(=O)C(C(=O)N1)(CC=C)CC                                                                                                            :     -0.3910:      0.9500:     -0.0028:      0.9528:      0.0004:    YES   
*:      2403-22-7:c1ccc(cc1)CNCCCC                                                                                                                        :      6.0631:      2.5900:      3.0411:     -0.4511:      0.0003:    YES   
*:      2416-94-6:Oc1c(ccc(c1C)C)C                                                                                                                        :      5.2398:      2.6700:      2.6528:      0.0172:      0.0003:    YES   
*:      2424-02-4:C=CCNCC                                                                                                                                 :      1.6017:      0.8100:      0.9370:     -0.1270:      0.0001:    YES   
*:      2431-96-1:O=C(N(CC)CC)Cc1ccccc1                                                                                                                   :      5.6036:      2.4000:      2.8244:     -0.4244:      0.0004:    YES   
*:      2438-72-4:O=C(NO)Cc1ccc(OCCCC)cc1                                                                                                                 :      3.5675:      2.0800:      1.8641:      0.2159:      0.0004:    YES   
*:      2447-57-6:O=S(=O)(Nc1ncnc(OC)c1(OC))c2ccc(N)cc2                                                                                                   :      0.8862:      0.7000:      0.5995:      0.1005:      0.0005:    YES   
*:      2457-47-8:n1cc(cc(c1)Cl)Cl                                                                                                                        :      5.3260:      2.5600:      2.6935:     -0.1335:      0.0004:    YES   
*:      2457-76-3:O=C(O)c1ccc(N)cc1Cl                                                                                                                     :      2.6174:      1.3300:      1.4160:     -0.0860:      0.0004:    YES   
*:      2459-09-8:O=C(OC)c1ccncc1                                                                                                                         :      1.8051:      0.8700:      1.0329:     -0.1629:      0.0003:    YES   
*:      2474-50-2:O=C1Nc2cc(c(cc2(NC1(=O)))C)C                                                                                                            :      1.5329:      1.3400:      0.9046:      0.4354:      0.0004:    YES   
*:      2486-52-4:O=C(O)c1ccc(N)cc1Br                                                                                                                     :      2.6734:      1.4900:      1.4424:      0.0476:      0.0004:    YES   
*:      2486-70-6:O=C(O)c1ccc(N)c(c1)C                                                                                                                    :      2.3142:      1.3700:      1.2730:      0.0970:      0.0003:    YES   
*:      2486-75-1:O=C(O)c1ccc(N)cc1C                                                                                                                      :      2.1097:      1.1400:      1.1766:     -0.0366:      0.0003:    YES   
*:      2486-80-8:O=C(O)c1ccc(N)cc1(OC)                                                                                                                   :      1.2961:      0.4500:      0.7929:     -0.3429:      0.0003:    YES   
*:      2495-37-6:O=C(OCc1ccccc1)C(=C)C                                                                                                                   :      4.9297:      2.5300:      2.5066:      0.0234:      0.0004:    YES   
*:      2513-25-9:O1c2ccccc2(C=CC1(C)C)                                                                                                                   :      5.4821:      3.3100:      2.7671:      0.5429:      0.0004:    YES   
*:      2516-96-3:O=C(O)c1cc(ccc1Cl)[N+](=O)[O-]                                                                                                          :      3.3576:      2.0300:      1.7651:      0.2649:      0.0005:    YES   
*:      2519-75-7:c1cc(c(cc1NCCN(CC)CC)Cl)C                                                                                                               :      7.6086:      4.1400:      3.7700:      0.3700:      0.0005:    YES   
*:      2521-24-6:NC(c1ccc(cc1)Cl)=S                                                                                                                      :      5.5313:      2.4000:      2.7903:     -0.3903:      0.0004:    YES   
*:      2537-29-3:O=C1NC(=O)C(C(=O)N1)(CC=C)CC(O)C                                                                                                        :     -0.5856:     -0.0500:     -0.0946:      0.0446:      0.0004:    YES   
*:      2589-65-3:O=C(Oc1ccc(c(c1)C)Cl)NC                                                                                                                 :      4.0598:      2.5700:      2.0963:      0.4737:      0.0004:    YES   
*:      2593-15-9:n1c(nsc1OCC)C(Cl)(Cl)Cl                                                                                                                 :      5.5231:      3.3700:      2.7864:      0.5836:      0.0005:    YES   
*:      2598-29-0:O=C(Oc1cccc2cccnc12)C                                                                                                                   :      3.8753:      2.0300:      2.0093:      0.0207:      0.0004:    YES   
*:      2600-69-3:O=P(OCC)(OCC)SCSCC                                                                                                                      :      4.0865:      2.0700:      2.1089:     -0.0389:      0.0003:    YES   
*:      2617-79-0:O=CNc1ccc(cc1)Cl                                                                                                                        :      3.4309:      2.0400:      1.7997:      0.2403:      0.0004:    YES   
*:      2620-53-3:O=C(Oc1ccc(cc1)Cl)NC                                                                                                                    :      3.2363:      2.0100:      1.7079:      0.3021:      0.0004:    YES   
*:      2622-07-3:O=P(N(CC)CC)(N(CC)CC)N(CC)CC                                                                                                            :      4.3910:      2.5300:      2.2525:      0.2775:      0.0004:    YES   
*:      2622-26-6:N#Cc1ccc3c(c1)N(c2ccccc2S3)CCCN4CCC(O)CC4                                                                                               :      8.2496:      3.5200:      4.0723:     -0.5523:      0.0013:    YES   
*:      2626-81-5:O=C(Oc1ccccc1C(C)(C)C)NC                                                                                                                :      4.7900:      2.6500:      2.4407:      0.2093:      0.0004:    YES   
*:      2631-40-5:O=C(Oc1ccccc1C(C)C)NC                                                                                                                   :      3.9666:      2.3100:      2.0523:      0.2577:      0.0004:    YES   
*:      2631-42-7:O=C(Oc1ccccc1CC)NC                                                                                                                      :      3.1431:      1.9300:      1.6640:      0.2660:      0.0003:    YES   
*:      2646-26-6:O=C(NN)Nc1ccc(cc1)Br                                                                                                                    :      1.2353:      1.0000:      0.7642:      0.2358:      0.0004:    YES   
*:      2648-01-3:O=C1Nc3ccccc3(C(=NC1)c2ccccc2(F))                                                                                                       :      4.6687:      2.3800:      2.3835:     -0.0035:      0.0007:    YES   
*:      2652-77-9:O=C3N(c1ccccc1)N(c2ccccc2)C(=O)C3                                                                                                       :      3.3835:      1.4500:      1.7773:     -0.3273:      0.0007:    YES   
*:      2655-14-3:O=C(Oc1cc(cc(c1)C)C)NC                                                                                                                  :      3.5521:      2.2300:      1.8569:      0.3731:      0.0003:    YES   
*:      2664-63-3:Oc1ccc(cc1)Sc2ccc(O)cc2                                                                                                                 :      6.7134:      3.3400:      3.3478:     -0.0078:      0.0005:    YES   
*:      2668-24-8:Oc1c(OC)cc(c(c1Cl)Cl)Cl                                                                                                                 :      6.5682:      3.7200:      3.2793:      0.4407:      0.0005:    YES   
*:      2689-47-6:O=C(Oc1cccc(c1)C(=O)C)N(C)C                                                                                                             :      3.0925:      1.1800:      1.6401:     -0.4601:      0.0004:    YES   
*:      2696-84-6:Nc1ccc(cc1)CCC                                                                                                                          :      4.8252:      2.4000:      2.4573:     -0.0573:      0.0003:    YES   
*:      2700-22-3:N#CC(C#N)=Cc1ccccc1                                                                                                                     :      5.1104:      2.1800:      2.5918:     -0.4118:      0.0005:    YES   
*:      2706-22-1:O=C(NNC(=O)C)Nc1ccc(cc1)Br                                                                                                              :      1.3946:      1.3800:      0.8393:      0.5407:      0.0005:    YES   
*:      2752-68-3:O=C(Oc1cc(c(cc1Cl)Cl)C)NC                                                                                                               :      5.1865:      3.0000:      2.6277:      0.3723:      0.0005:    YES   
*:      2757-10-0:O=C(C=Cc1ccccc1)NC                                                                                                                      :      3.8962:      1.8100:      2.0191:     -0.2091:      0.0004:    YES   
*:      2772-46-5:O(c1cc(c(cc1(OC))Cl)Cl)C                                                                                                                :      6.2650:      3.1100:      3.1363:     -0.0263:      0.0004:    YES   
*:      2784-27-2:O=C1NC(=O)C(N1)(c2ccccc2)c3ccc(O)cc3                                                                                                    :      2.5699:      1.7000:      1.3936:      0.3064:      0.0007:    YES   
*:      2801-68-5:O(c1ccc(OC)c(c1)CC(N)C)C                                                                                                                :      4.6405:      1.7200:      2.3702:     -0.6502:      0.0003:    YES   
*:      2847-30-5:n1ccnc(c1OC)C                                                                                                                           :      1.7599:      1.2400:      1.0116:      0.2284:      0.0002:    YES   
*:      2854-99-1:O=S(=O)(N)c2cc1c(N=C(NS1(=O)(=O))CCC)cc2Cl                                                                                              :      0.7652:      1.2100:      0.5425:      0.6675:      0.0006:    YES   
*:      2891-09-0:O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))N(C)C)C                                                                                                :      5.4393:      2.6300:      2.7469:     -0.1169:      0.0008:    YES   
*:      2924-27-8:FC(F)(F)CN(c1ccccc1)CC(F)(F)F                                                                                                           :      7.8651:      3.6900:      3.8910:     -0.2010:      0.0004:    YES   
*:      2955-38-6:O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))Cl)CC4CC4                                                                                              :      7.5835:      3.7300:      3.7582:     -0.0282:      0.0013:    YES   
*:      2973-78-6:O=Cc1ccc(O)c(c1)Br                                                                                                                      :      3.9014:      1.8300:      2.0216:     -0.1916:      0.0004:    YES   
*:      2974-90-5:c1cc(cc(c1)Cl)c2ccc(cc2)Cl                                                                                                              :     10.3294:      5.1500:      5.0532:      0.0968:      0.0006:    YES   
*:      2974-92-7:c1ccc(cc1)c2ccc(c(c2)Cl)Cl                                                                                                              :     10.3294:      5.2900:      5.0532:      0.2368:      0.0006:    YES   
*:      2979-53-5:O=C(Oc1cccc(c1)[N+](=O)[O-])CNC(=O)c2ccccc2                                                                                             :      4.6330:      2.4600:      2.3666:      0.0934:      0.0007:    YES   
*:      2979-54-6:O=C(Oc1ccccc1)CNC(=O)c2ccccc2                                                                                                           :      4.9164:      2.3100:      2.5003:     -0.1903:      0.0006:    YES   
*:      2989-17-5:O=C(OC)COc1ccccc1C                                                                                                                      :      3.3531:      2.0800:      1.7630:      0.3170:      0.0003:    YES   
*:      3006-96-0:O=C(O)c1ccc(cc1)CO                                                                                                                      :      2.3197:      0.9300:      1.2756:     -0.3456:      0.0003:    YES   
*:      3011-34-5:O=Cc1ccc(O)c(c1)[N+](=O)[O-]                                                                                                            :      2.2309:      1.4800:      1.2338:      0.2462:      0.0004:    YES   
*:      3034-38-6:O=[N+]([O-])c1nc[nH]c1                                                                                                                  :     -0.2262:     -0.0600:      0.0749:     -0.1349:      0.0003:    YES   
*:      3085-54-9:O=CNc1ccc(cc1)C                                                                                                                         :      2.9232:      1.6100:      1.5603:      0.0497:      0.0003:    YES   
*:      3116-76-5:O=C(O)C4N3C(=O)C(NC(=O)c1c(noc1C)c2c(cccc2Cl)Cl)C3SC4(C)(C)                                                                             :      6.4325:      2.9100:      3.2153:     -0.3053:      0.0016:    YES   
*:      3117-02-0:O=C1C=CC(=O)C(OC)=C1(OC)                                                                                                                :      0.2237:      0.3400:      0.2871:      0.0529:      0.0003:    YES   
*:      3117-05-3:O=C1C=C(OC)C(=O)C(OC)=C1(OC)                                                                                                            :      0.0291:      0.2200:      0.1953:      0.0247:      0.0003:    YES   
*:      3118-68-1:N#Cc1cccc(c1)S(=O)(=O)N                                                                                                                 :      1.6596:      0.2400:      0.9643:     -0.7243:      0.0004:    YES   
*:      3140-93-0:c1csc(c1Br)Br                                                                                                                           :      5.9170:      3.5300:      2.9722:      0.5578:      0.0004:    YES   
*:      3149-01-7:O=C(NC(C)C)NS(=O)(=O)c1ccccc1                                                                                                           :      1.8584:      1.3400:      1.0580:      0.2820:      0.0004:    YES   
*:      3149-28-8:n1ccnc(OC)c1                                                                                                                            :      1.1409:      0.7300:      0.7197:      0.0103:      0.0002:    YES   
*:      3150-53-6:N#Cc1ccc(n1CCO)[N+](=O)[O-]                                                                                                             :      1.8705:      0.6000:      1.0638:     -0.4638:      0.0005:    YES   
*:      3156-34-1:O=[N+]([O-])C=Cc1ccccc1Cl                                                                                                               :      5.6037:      2.8500:      2.8244:      0.0256:      0.0005:    YES   
*:      3156-41-0:O=[N+]([O-])C=Cc1ccc(cc1)[N+](=O)[O-]                                                                                                   :      4.1936:      1.8900:      2.1594:     -0.2694:      0.0006:    YES   
*:      3156-44-3:O=[N+]([O-])C=Cc1cccc(O)c1                                                                                                              :      3.6634:      2.0700:      1.9094:      0.1606:      0.0004:    YES   
*:      3160-35-8:O=C(C=Cc1ccc(O)cc1)C                                                                                                                    :      4.3107:      1.8600:      2.2146:     -0.3546:      0.0004:    YES   
*:      3160-38-1:O=C(C=Cc1ccc(cc1)C)C                                                                                                                    :      5.9477:      2.6500:      2.9867:     -0.3367:      0.0004:    YES   
*:      3163-07-3:O=[N+]([O-])c1ccc(O)cc1(O)                                                                                                              :      1.8769:      1.0500:      1.0668:     -0.0168:      0.0004:    YES   
*:      3179-08-6:O=[N+]([O-])C=Cc1ccc(O)cc1                                                                                                              :      3.6634:      2.1200:      1.9094:      0.2106:      0.0004:    YES   
*:      3179-09-7:O=[N+]([O-])C=Cc1cccc(OC)c1                                                                                                             :      4.2824:      2.3700:      2.2013:      0.1687:      0.0005:    YES   
*:      3201-53-4:O=C(NC(=O)c1ccccc1)NC                                                                                                                   :      1.2356:      1.2700:      0.7643:      0.5057:      0.0004:    YES   
*:      3211-40-3:O=S(=O)(N)c3cc1c(N=C(NS1(=O)(=O))Cc2ccccc2)cc3Cl                                                                                        :      2.2012:      1.7000:      1.2198:      0.4802:      0.0009:    YES   
*:      3229-00-3:C(C(CBr)(CBr)CBr)Br                                                                                                                     :      8.4387:      3.9900:      4.1615:     -0.1715:      0.0004:    YES   
*:      3256-99-3:O=S(=O)(N)c2cc1c(N=CNS1(=O)(=O))cc2C                                                                                                    :     -1.8039:     -0.3200:     -0.6692:      0.3492:      0.0005:    YES   
*:      3290-99-1:O=C(NN)c1ccc(OC)cc1                                                                                                                     :      0.8816:      0.2500:      0.5974:     -0.3474:      0.0003:    YES   
*:      3307-39-9:O=C(O)C(Oc1ccc(cc1)Cl)C                                                                                                                 :      4.2698:      2.3100:      2.1954:      0.1146:      0.0004:    YES   
*:      3326-88-3:O=C1C=CSS1                                                                                                                              :      1.8551:      0.8200:      1.0565:     -0.2365:      0.0002:    YES   
*:      3337-71-1:O=C(OC)NS(=O)(=O)c1ccc(N)cc1                                                                                                            :     -0.3976:     -0.2700:     -0.0059:     -0.2641:      0.0004:    YES   
*:      3347-22-6:N#CC2=C(C#N)SC=1C(=O)c3ccccc3(C(=O)C=1S2)                                                                                               :      4.6014:      2.8400:      2.3517:      0.4883:      0.0009:    YES   
*:      3354-41-4:C1=C(C(=S)SS1)C                                                                                                                         :      4.7790:      2.1800:      2.4355:     -0.2555:      0.0002:    YES   
*:      3357-42-4:n1nc([nH]c1)c2ccccc2                                                                                                                    :      2.6087:      1.5400:      1.4119:      0.1281:      0.0004:    YES   
*:      3373-86-2:O=C(Oc1ccccc1[N+](=O)[O-])N(C)C                                                                                                         :      2.2408:      1.3500:      1.2384:      0.1116:      0.0005:    YES   
*:      3380-34-5:Oc2cc(ccc2(Oc1ccc(cc1Cl)Cl))Cl                                                                                                          :      9.4200:      4.7600:      4.6243:      0.1357:      0.0007:    YES   
*:      3416-05-5:O=C1NC(=O)N(C=C1C)C2OC(CO)CC2                                                                                                           :     -1.4602:     -0.6000:     -0.5071:     -0.0929:      0.0004:    YES   
*:      3435-28-7:n1cnc(cc1N)C                                                                                                                            :      0.9309:      0.1900:      0.6206:     -0.4306:      0.0002:    YES   
*:      3438-48-0:n1cnc(cc1)c2ccccc2                                                                                                                      :      5.0107:      1.9200:      2.5448:     -0.6248:      0.0004:    YES   
*:      3445-76-9:c1ccc(cc1)C2=CC(=S)SS2                                                                                                                  :      7.6307:      3.6700:      3.7804:     -0.1104:      0.0004:    YES   
*:      3467-29-6:c1cc(ccc1C2=CSSC2=S)C                                                                                                                   :      8.0452:      3.7300:      3.9759:     -0.2459:      0.0004:    YES   
*:      3467-32-1:O=C1C(=CSS1)c2ccccc2                                                                                                                    :      5.5304:      2.6400:      2.7899:     -0.1499:      0.0004:    YES   
*:      3530-82-3:O=C1NC(=O)C(N1)Cc2ccccc2                                                                                                                :      1.1240:      0.6000:      0.7117:     -0.1117:      0.0004:    YES   
*:      3544-35-2:O=C(NNC(C)C)COc1ccc(cc1)Cl                                                                                                              :      4.0696:      2.0200:      2.1009:     -0.0809:      0.0005:    YES   
*:      3547-33-9:OCCSCCCCCCCC                                                                                                                            :      6.0494:      3.6400:      3.0346:      0.6054:      0.0002:    YES   
*:      3558-69-8:n1c(cccc1c2ccccc2)c3ccccc3                                                                                                              :      9.0129:      4.8200:      4.4323:      0.3877:      0.0007:    YES   
*:      3615-21-2:FC(F)(F)c2nc1c(ccc(c1Cl)Cl)[nH]2                                                                                                        :      6.8237:      3.4900:      3.3998:      0.0902:      0.0006:    YES   
*:      3619-02-1:O=C(OC)C(NC(=O)C)C                                                                                                                      :     -0.4849:     -0.5700:     -0.0471:     -0.5229:      0.0002:    YES   
*:      3688-82-2:O=C(c1ccccc1(OCC))N(CC)CC                                                                                                               :      5.4090:      2.5000:      2.7326:     -0.2326:      0.0004:    YES   
*:      3695-86-1:N#CC(=Cc1occc1)C(=O)OC                                                                                                                  :      3.0982:      1.6500:      1.6428:      0.0072:      0.0006:    YES   
*:      3735-01-1:O(c1ccc(N)cc1)P(OCC)(OCC)=S                                                                                                             :      4.5247:      2.6000:      2.3155:      0.2845:      0.0004:    YES   
*:      3740-92-9:n1c(nc(cc1Cl)Cl)c2ccccc2                                                                                                                :      7.4685:      4.1700:      3.7039:      0.4661:      0.0005:    YES   
*:      3741-15-9:O=[N+]([O-])c2ccnc1ccccc12                                                                                                              :      4.2461:      2.0600:      2.1842:     -0.1242:      0.0005:    YES   
*:      3759-90-8:O=C1OCC(=O)N1c2ccccc2                                                                                                                   :      0.5105:      0.9300:      0.4224:      0.5076:      0.0004:    YES   
*:      3761-48-6:O=C(NCCN(CC)CC)c1ccc(N)cc1(OC)                                                                                                          :      3.7763:      1.4000:      1.9626:     -0.5626:      0.0005:    YES   
*:      3766-81-2:O=C(Oc1ccccc1C(C)CC)NC                                                                                                                  :      4.5855:      2.7800:      2.3442:      0.4358:      0.0004:    YES   
*:      3813-05-6:O=C(O)CN2C(=O)Sc1cccc(c12)Cl                                                                                                            :      2.9240:      1.3400:      1.5606:     -0.2206:      0.0005:    YES   
*:      3878-19-1:n1c3ccccc3([nH]c1c2occc2)                                                                                                               :      4.0274:      2.6700:      2.0810:      0.5890:      0.0007:    YES   
*:      3894-63-1:O=C1Nc3ccccc3(C(=NC1)c2ccc(cc2)C(F)(F)F)                                                                                                :      6.2310:      3.3400:      3.1203:      0.2197:      0.0008:    YES   
*:      3938-20-3:O=C(Oc1cccc(OC(C)C)c1)NC                                                                                                                :      3.1530:      1.9600:      1.6686:      0.2914:      0.0004:    YES   
*:      3942-71-0:O=C(Oc1cc(ccc1C(C)C)C)NC                                                                                                                :      4.7900:      2.8400:      2.4407:      0.3993:      0.0004:    YES   
*:      3971-99-1:O=C(Oc1cc(ccc1C)C)NC                                                                                                                    :      3.3476:      2.0300:      1.7604:      0.2696:      0.0003:    YES   
*:      3988-76-9:O=C(C=Cc1occc1)c2occc2                                                                                                                  :      5.6100:      2.3400:      2.8274:     -0.4874:      0.0007:    YES   
*:      4016-11-9:O(CC)CC1OC1                                                                                                                             :      1.0538:      0.3600:      0.6786:     -0.3186:      0.0001:    YES   
*:      4089-04-7:O=C(Oc1ccc2ccccc2(c1))NC                                                                                                                :      4.1800:      2.5600:      2.1530:      0.4070:      0.0005:    YES   
*:      4096-20-2:c1ccc(cc1)N2CCCCC2                                                                                                                      :      5.3325:      2.9800:      2.6965:      0.2835:      0.0003:    YES   
*:      4151-47-7:O=C(Nc1ccc(O)c(c1)C(C)(C)C)C                                                                                                            :      5.1990:      2.3600:      2.6336:     -0.2736:      0.0004:    YES   
*:      4201-24-5:N(=C1NCCN1)c2c(cccc2Cl)C                                                                                                                :      3.3236:      1.7100:      1.7491:     -0.0391:      0.0005:    YES   
*:      4228-88-0:FC(F)(F)c2nc1c(cc(cc1Cl)Cl)[nH]2                                                                                                        :      6.8237:      3.4900:      3.3998:      0.0902:      0.0006:    YES   
*:      4241-40-1:O=C1NC(=O)C(C(=O)N1)(CC)C(C)CC(O)C                                                                                                      :      0.5029:      0.3500:      0.4188:     -0.0688:      0.0004:    YES   
*:      4265-25-2:o1c2ccccc2(cc1C)                                                                                                                        :      5.7026:      3.2200:      2.8711:      0.3489:      0.0005:    YES   
*:      4300-27-0:C(#CC#CC)C#Cc1ccccc1                                                                                                                    :     10.2680:      4.9100:      5.0242:     -0.1142:      0.0006:    YES   
*:      4318-15-4:O=C1C(=CSS1)CC                                                                                                                          :      3.2976:      1.9000:      1.7368:      0.1632:      0.0002:    YES   
*:      4360-12-7:OC1N5C3CC(C1(CC))C6C(O)C4(c2ccccc2N(C)C34)(CC56)                                                                                        :      2.9296:      1.8100:      1.5633:      0.2467:      0.0022:    YES   
*:      4371-23-7:O=S(=O)(N)c1ccc(cc1)c2ccccc2                                                                                                            :      5.1599:      2.2400:      2.6151:     -0.3751:      0.0005:    YES   
*:      4376-18-5:O=C(O)c1ccccc1(C(=O)OC)                                                                                                                 :      1.8602:      1.1300:      1.0589:      0.0711:      0.0004:    YES   
*:      4383-07-7:Oc1ccc(cc1CO)C                                                                                                                          :      3.3982:      0.9700:      1.7843:     -0.8143:      0.0003:    YES   
*:      4406-41-1:O=C(Nc1ccccc1)C(C)C                                                                                                                     :      4.3657:      1.9500:      2.2405:     -0.2905:      0.0003:    YES   
*:      4412-35-5:O=C2c3cccc(c3(OC(c1ccccc1)=C2C))CC=C                                                                                                    :      8.0505:      4.6700:      3.9784:      0.6916:      0.0008:    YES   
*:      4425-56-3:N#CC1=CNC(=O)NC1(=O)                                                                                                                    :     -2.6412:     -0.9300:     -1.0641:      0.1341:      0.0003:    YES   
*:      4426-90-8:O=S(=O)(N)c1ccc(cc1)NS(=O)(=O)C                                                                                                         :     -0.1992:     -0.4000:      0.0876:     -0.4876:      0.0004:    YES   
*:      4521-28-2:O=C(O)CCCc1ccc(OC)cc1                                                                                                                   :      4.1766:      2.3300:      2.1514:      0.1786:      0.0004:    YES   
*:      4546-55-8:O=C(Nc3ncnc1c3(ncn1C2OC(CO)C(O)C2(O)))c4ccccc4                                                                                          :      0.2511:     -0.1000:      0.3000:     -0.4000:      0.0012:    YES   
*:      4546-72-9:O=C(Nc3ncnc1c3(ncn1C2OC(CO)C(O)C2))c4ccccc4                                                                                             :      1.0647:      0.2200:      0.6837:     -0.4637:      0.0012:    YES   
*:      4551-72-8:O=C(N)c1ccc[nH]1                                                                                                                        :     -0.0978:      0.0900:      0.1355:     -0.0455:      0.0003:    YES   
*:      4551-76-2:O=C(N)c1cc(c(c(c1)[N+](=O)[O-])C)[N+](=O)[O-]                                                                                           :      2.5610:      0.6800:      1.3894:     -0.7094:      0.0006:    YES   
*:      4564-87-8:O=CCC3CC(C(=O)C=CC4OC4(CC(OC(=O)CC(OC(=O)C)C(OC)C3(OC2OC(C)C(OC1OC(C)C(OC(=O)CC(C)C)C(O)(C)C1)C(N(C)C)C2(O)))C))C                       :      7.8872:      3.0400:      3.9014:     -0.8614:      0.0017:    YES   
*:      4597-87-9:n1ccccc1NC                                                                                                                              :      2.0546:      1.1200:      1.1506:     -0.0306:      0.0002:    YES   
*:      4671-97-0:O=C(Nc1ccccc1)CN2CCCCC2                                                                                                                 :      4.0594:      2.7100:      2.0961:      0.6139:      0.0004:    YES   
*:      4764-17-4:O1c2ccc(cc2(OC1))CC(N)C                                                                                                                 :      3.0865:      1.6400:      1.6372:      0.0028:      0.0003:    YES   
*:      4774-24-7:n1c3ccccc3(ccc1N2CCNCC2)                                                                                                                :      3.4308:      2.0400:      1.7997:      0.2403:      0.0006:    YES   
*:      4780-79-4:OCc2cccc1ccccc12                                                                                                                        :      5.6631:      2.3700:      2.8525:     -0.4825:      0.0004:    YES   
*:      4794-83-6:N(c1ccc(cc1C)C)=C2NCCN2                                                                                                                 :      2.8159:      1.7900:      1.5096:      0.2804:      0.0004:    YES   
*:      4796-68-3:O=C(OC2C1C=CC2(C=C1))c3ccccc3                                                                                                           :      4.2636:      3.0300:      2.1924:      0.8376:      0.0006:    YES   
*:      4836-13-9:O=C1N=C(C=CN1C2OC(CO)C(O)C2)NC(=O)c3ccccc3                                                                                              :     -1.0928:      0.6700:     -0.3338:      1.0038:      0.0008:    YES   
*:      4849-46-1:O=C(Nc1cccc(O)c1)N(C)C                                                                                                                  :      1.7051:      0.5100:      0.9858:     -0.4758:      0.0003:    YES   
*:      4871-13-0:O=C1NC(=O)N(C=C1(F))Cc2ccccc2                                                                                                           :      1.9496:      0.8900:      1.1011:     -0.2111:      0.0005:    YES   
*:      4871-30-1:O=C(OC)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                             :      3.8588:      2.0500:      2.0015:      0.0485:      0.0007:    YES   
*:      4925-19-3:O=C(NCCN(CC)CC)c1cc(F)cc(c1(OC))Cl                                                                                                      :      6.6027:      3.1800:      3.2956:     -0.1156:      0.0005:    YES   
*:      4941-45-1:O=C2Nc1c(cc(cc1C)[N+](=O)[O-])C(=NC2)c3ccccc3                                                                                           :      4.5326:      2.4400:      2.3193:      0.1207:      0.0009:    YES   
*:      4980-73-8:O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2[N+](=O)[O-]))[N+](=O)[O-]                                                                                :      3.4258:      1.6100:      1.7973:     -0.1873:      0.0010:    YES   
*:      5003-48-5:O=C(Oc1ccc(cc1)NC(=O)C)c2ccccc2(OC(=O)C)                                                                                                :      4.4667:      2.1500:      2.2882:     -0.1382:      0.0007:    YES   
*:      5021-43-2:n1cc(nc2ccccc12)c3ccccc3                                                                                                                :      6.2843:      3.4800:      3.1454:      0.3346:      0.0007:    YES   
*:      5048-08-8:c1cc(ccc1C2=CCN(C)CC2)Cl                                                                                                                :      7.0177:      3.3200:      3.4913:     -0.1713:      0.0005:    YES   
*:      5104-49-4:O=C(O)C(c1ccc(c(F)c1)c2ccccc2)C                                                                                                         :      8.1036:      4.1600:      4.0035:      0.1565:      0.0005:    YES   
*:      5182-90-1:O=C(N)c1nc2ccccc2(nc1)                                                                                                                  :      1.9226:      0.9800:      1.0884:     -0.1084:      0.0004:    YES   
*:      5183-78-8:O=S(=O)(NC)c1ccccc1                                                                                                                     :      2.1036:      0.9200:      1.1737:     -0.2537:      0.0003:    YES   
*:      5215-27-0:O=C(Nc1cccc(F)c1)Cc2ccccc2                                                                                                              :      6.8656:      3.1000:      3.4196:     -0.3196:      0.0005:    YES   
*:      5215-28-1:O=C(Nc1ccc(F)cc1)Cc2ccccc2                                                                                                              :      6.8656:      2.8600:      3.4196:     -0.5596:      0.0005:    YES   
*:      5234-68-4:O=C(Nc1ccccc1)C2=C(OCCS2)C                                                                                                              :      4.4678:      2.1400:      2.2887:     -0.1487:      0.0004:    YES   
*:      5240-72-2:OCC2CC1CCC2(C1)                                                                                                                         :      3.1981:      1.9900:      1.6899:      0.3001:      0.0002:    YES   
*:      5250-39-5:O=C(O)C4N3C(=O)C(NC(=O)c1c(noc1C)c2c(F)cccc2Cl)C3SC4(C)(C)                                                                              :      5.5730:      2.5800:      2.8100:     -0.2300:      0.0015:    YES   
*:      5251-93-4:O=C(O)CONC(=O)c1ccccc1                                                                                                                  :      0.4276:     -0.2700:      0.3833:     -0.6533:      0.0004:    YES   
*:      5285-87-0:N#CSc1ccccc1                                                                                                                            :      4.8403:      2.5400:      2.4644:      0.0756:      0.0003:    YES   
*:      5305-00-0:O=C2ON(c1ccccc1)C(=O)C2                                                                                                                 :      0.7150:      0.5400:      0.5188:      0.0212:      0.0004:    YES   
*:      5332-25-2:n1cccc2cc(ccc12)Br                                                                                                                      :      6.1211:      2.8300:      3.0685:     -0.2385:      0.0004:    YES   
*:      5334-39-4:O=[N+]([O-])c1c[nH]nc1C                                                                                                                 :      0.3927:      1.0200:      0.3668:      0.6532:      0.0003:    YES   
*:      5344-49-0:O=C(O)c1c(cccc1Cl)[N+](=O)[O-]                                                                                                          :      3.3576:      1.5600:      1.7651:     -0.2051:      0.0005:    YES   
*:      5346-38-3:n1ccccc1C(N)=S                                                                                                                          :      2.8720:      1.2400:      1.5361:     -0.2961:      0.0003:    YES   
*:      5348-75-4:O=C(O)COc1ccccc1c2ccccc2                                                                                                                :      5.5859:      2.8300:      2.8161:      0.0139:      0.0005:    YES   
*:      5350-57-2:N(N)=C(c1ccccc1)c2ccccc2                                                                                                                :      5.7695:      2.7900:      2.9026:     -0.1126:      0.0005:    YES   
*:      5351-23-5:O=C(NN)c1ccc(O)cc1                                                                                                                      :      0.2627:     -0.3300:      0.3055:     -0.6355:      0.0003:    YES   
*:      5355-16-8:n1cc(c(nc1N)N)Cc2ccc(OC)c(OC)c2                                                                                                         :      2.9888:      0.9700:      1.5912:     -0.6212:      0.0005:    YES   
*:      5363-33-7:O=C(N)c1ccccc1(NCCCC)                                                                                                                   :      3.7565:      2.3300:      1.9533:      0.3767:      0.0004:    YES   
*:      5405-53-8:O=[N+]([O-])c2ccc3c1ccc(cc1Cc3(c2))[N+](=O)[O-]                                                                                         :      5.9875:      3.3500:      3.0054:      0.3446:      0.0009:    YES   
*:      5406-33-7:O=C(OCc1ccc(cc1)Cl)C                                                                                                                    :      5.0834:      2.5900:      2.5790:      0.0110:      0.0004:    YES   
*:      5415-68-9:O=C(Nc1cc(F)cc(c1Cl)C(F)(F)F)C                                                                                                          :      6.5555:      2.8600:      3.2733:     -0.4133:      0.0005:    YES   
*:      5416-18-2:O=C1C(OC)=C(C(=O)c2ccccc12)C                                                                                                            :      3.7395:      2.1400:      1.9452:      0.1948:      0.0004:    YES   
*:      5422-81-1:O=C(C=Cc1ccccc1)N2CCCCC2                                                                                                                :      5.6414:      2.7400:      2.8422:     -0.1022:      0.0005:    YES   
*:      5446-77-5:O=C(OCC)c1ccc(cc1)S(=O)(=O)N                                                                                                            :      1.4494:      1.1700:      0.8652:      0.3048:      0.0004:    YES   
*:      5446-92-4:O=[N+]([O-])c1cnc(OC)cc1                                                                                                                :      1.9812:      1.5500:      1.1160:      0.4340:      0.0004:    YES   
*:      5455-59-4:O=[N+]([O-])c1ccccc1S(=O)(=O)N                                                                                                          :      0.9968:      0.3400:      0.6517:     -0.3117:      0.0005:    YES   
*:      5470-96-2:O=Cc1nc2ccccc2(cc1)                                                                                                                     :      4.2744:      2.1400:      2.1975:     -0.0575:      0.0004:    YES   
*:      5493-24-3:O=C(OCN1C(=O)c2ccccc2(C1(=O)))C                                                                                                         :      1.0789:      1.1500:      0.6904:      0.4596:      0.0005:    YES   
*:      5510-99-6:Oc1c(cccc1C(C)CC)C(C)CC                                                                                                                 :      8.5390:      4.3600:      4.2088:      0.1512:      0.0004:    YES   
*:      5571-63-1:O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2))C                                                                                                       :      5.0205:      2.6200:      2.5494:      0.0706:      0.0007:    YES   
*:      5581-75-9:O=C(O)CCCCCc1ccccc1                                                                                                                     :      5.6091:      3.2700:      2.8270:      0.4430:      0.0004:    YES   
*:      5593-20-4:O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CC)(C(=O)COC(=O)CC)C4(C)(CC(O)C23(F)))(C)                                                            :      8.4479:      4.0700:      4.1659:     -0.0959:      0.0014:    YES   
*:      5621-02-3:n1cccnc1N(C)C                                                                                                                           :      1.5499:      1.0700:      0.9125:      0.1575:      0.0002:    YES   
*:      5666-21-7:C=CCNCCC                                                                                                                                :      2.2207:      1.3300:      1.2289:      0.1011:      0.0002:    YES   
*:      5710-12-3:O=C(NO)NCCC                                                                                                                             :     -2.0769:     -0.2200:     -0.7979:      0.5779:      0.0002:    YES   
*:      5715-02-6:N#Cc1ccccc1(OC(=O)C)                                                                                                                    :      3.3083:      1.3300:      1.7419:     -0.4119:      0.0004:    YES   
*:      5818-06-4:O=C(NN)c1cccc(O)c1                                                                                                                      :      0.2627:     -0.0800:      0.3055:     -0.3855:      0.0003:    YES   
*:      5830-33-1:O=C(N(C)C)CC1CCCCC1                                                                                                                     :      3.8781:      2.1900:      2.0106:      0.1794:      0.0003:    YES   
*:      5841-66-7:O=C1OC(C(=O)N1C)c2ccccc2                                                                                                                :      1.3340:      1.0600:      0.8107:      0.2493:      0.0004:    YES   
*:      5884-48-0:O=C(O)Cc2ccc(OCc1ccccc1)c(c2)Br                                                                                                         :      7.7965:      3.5100:      3.8586:     -0.3486:      0.0006:    YES   
*:      5888-34-6:OC1CC2CCC1C2(O)                                                                                                                         :      1.5611:      0.4000:      0.9178:     -0.5178:      0.0002:    YES   
*:      5983-09-5:O=C1C=CN(C(=O)N1)C2OC(CO)CC2                                                                                                            :     -2.0792:     -1.0000:     -0.7990:     -0.2010:      0.0004:    YES   
*:      6032-29-7:OC(C)CCC                                                                                                                                :      2.2812:      1.1900:      1.2575:     -0.0675:      0.0001:    YES   
*:      6125-89-9:C12(=C(CCCCC1)SSC2=S)                                                                                                                   :      6.5242:      3.2700:      3.2586:      0.0114:      0.0003:    YES   
*:      6130-75-2:O(c1cc(c(cc1Cl)Cl)Cl)C                                                                                                                  :      7.5863:      3.8500:      3.7595:      0.0905:      0.0005:    YES   
*:      6141-18-0:n1cc2ccccc2(nc1SC)                                                                                                                      :      5.1071:      2.5000:      2.5902:     -0.0902:      0.0003:    YES   
*:      6141-57-7:O=C(OC)c1occc1C                                                                                                                         :      2.5692:      1.5100:      1.3933:      0.1167:      0.0004:    YES   
*:      6149-23-1:O=C1c3ccccc3(C(=O)C1c2cccc(OC)c2)                                                                                                       :      5.4405:      2.8800:      2.7475:      0.1325:      0.0007:    YES   
*:      6178-42-3:O=[N+]([O-])C=Cc1ccc(O)c(OC)c1                                                                                                          :      3.4688:      1.8800:      1.8176:      0.0624:      0.0005:    YES   
*:      6236-05-1:O=[N+]([O-])c1oc(C=NO)cc1                                                                                                               :      0.6334:      0.3000:      0.4803:     -0.1803:      0.0005:    YES   
*:      6280-88-2:O=C(O)c1ccc(cc1[N+](=O)[O-])Cl                                                                                                          :      3.3576:      2.0800:      1.7651:      0.3149:      0.0005:    YES   
*:      6281-23-8:O=C(O)C=Cc1oc(cc1)[N+](=O)[O-]                                                                                                          :      2.0209:      0.6800:      1.1347:     -0.4547:      0.0006:    YES   
*:      6285-68-3:n1c(N)[nH]c2cc(ccc12)C                                                                                                                  :      2.1318:      1.1100:      1.1870:     -0.0770:      0.0003:    YES   
*:      6298-37-9:n1ccnc2cc(N)ccc12                                                                                                                       :      2.3822:      0.9000:      1.3051:     -0.4051:      0.0003:    YES   
*:      6304-39-8:O=C(NN)CCCCCCC                                                                                                                          :      1.4170:      1.0000:      0.8499:      0.1501:      0.0002:    YES   
*:      6325-93-5:O=[N+]([O-])c1ccc(cc1)S(=O)(=O)N                                                                                                        :      1.2013:      0.6400:      0.7481:     -0.1081:      0.0005:    YES   
*:      6335-39-3:O=S(=O)(N)c1ccc(cc1)C(C)C                                                                                                               :      3.7505:      1.8400:      1.9504:     -0.1104:      0.0004:    YES   
*:      6344-63-4:Nc2cccc3c1ccccc1Cc23                                                                                                                    :      5.3262:      3.1800:      2.6936:      0.4864:      0.0006:    YES   
*:      6415-07-2:O=P(N1CCCC1)(N2CCCC2)N3CCCC3                                                                                                            :      1.3102:      1.6700:      0.7995:      0.8705:      0.0005:    YES   
*:      6457-92-7:O=C2Oc1c3ccoc3(ccc1C(=C2)C)                                                                                                             :      3.6706:      2.3200:      1.9128:      0.4072:      0.0007:    YES   
*:      6479-24-9:O=C(Nc1nc2ccccc2(nc1))C                                                                                                                 :      2.5416:      1.5300:      1.3803:      0.1497:      0.0004:    YES   
*:      6514-54-1:O=C(NC2c1ccccc1CC2)CN(CC)CC                                                                                                             :      5.5018:      2.7400:      2.7764:     -0.0364:      0.0005:    YES   
*:      6547-53-1:O=C(O)Cc2ccc(OCc1ccccc1)cc2                                                                                                             :      6.4094:      2.7200:      3.2044:     -0.4844:      0.0005:    YES   
*:      6560-83-4:n1c2ccccc2(ccc1I)                                                                                                                       :      5.3291:      3.0400:      2.6949:      0.3451:      0.0006:    YES   
*:      6609-40-1:O=[N+]([O-])c1cc2[nH]c(nc2(cc1Cl))C(F)(F)F                                                                                              :      5.2091:      3.2100:      2.6383:      0.5717:      0.0006:    YES   
*:      6625-74-7:O=C(Nc1ccccc1)C(C)(C)C                                                                                                                  :      5.1891:      1.9900:      2.6289:     -0.6389:      0.0004:    YES   
*:      6628-97-3:O=C2C=C(Nc1ccccc1)C(=O)c3ccccc23                                                                                                        :      4.7610:      2.8400:      2.4270:      0.4130:      0.0008:    YES   
*:      6631-37-4:n1ccccc1Nc2ccccc2                                                                                                                       :      4.9064:      2.7500:      2.4956:      0.2544:      0.0004:    YES   
*:      6640-24-0:c1cc(cc(c1)Cl)N2CCNCC2                                                                                                                  :      4.8166:      2.1100:      2.4532:     -0.3432:      0.0004:    YES   
*:      6678-00-8:O=C(OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCCC                                                                          :      7.6729:      3.6200:      3.8003:     -0.1803:      0.0013:    YES   
*:      6723-40-6:O=C1c3ccccc3(C(=O)C1c2ccc(cc2)C(F)(F)F)                                                                                                 :      7.6691:      3.7800:      3.7985:     -0.0185:      0.0008:    YES   
*:      6742-07-0:O=C1N=C(N)C=CN1C2OC(COC(=O)C)C(OC(=O)C)C2(OC(=O)C)                                                                                      :     -3.6426:     -0.8000:     -1.5364:      0.7364:      0.0006:    YES   
*:      6768-20-3:O=C(OCC)C(=Cc1ccccc1Cl)C(=O)OCC                                                                                                         :      5.8166:      3.1500:      2.9249:      0.2251:      0.0006:    YES   
*:      6768-21-4:O=C(OCC)C(=Cc1cccc(c1)Cl)C(=O)OCC                                                                                                       :      6.0211:      3.4900:      3.0213:      0.4687:      0.0006:    YES   
*:      6850-22-2:O=[N+]([O-])c1ccc2cn(nc2(c1))C                                                                                                          :      3.2456:      1.7600:      1.7123:      0.0477:      0.0005:    YES   
*:      6898-86-8:[O-][n+]2onc(c1ccccc1)c2C                                                                                                               :      6.2542:      2.1700:      3.1312:     -0.9612:      0.0010:    YES   
*:      6898-87-9:[O-][n+]2onc(c2(c1ccccc1))C                                                                                                             :      6.4587:      2.1600:      3.2277:     -1.0677:      0.0010:    YES   
*:      6915-15-7:O=C(O)CC(O)C(=O)O                                                                                                                       :     -2.5309:     -1.2600:     -1.0120:     -0.2480:      0.0002:    YES   
*:      6921-83-1:c1cc(ccc1C2=CC(=S)SS2)C                                                                                                                 :      8.2497:      4.2600:      4.0724:      0.1876:      0.0004:    YES   
*:      6933-10-4:Nc1ccc(c(c1)C)Br                                                                                                                        :      4.9744:      2.5300:      2.5277:      0.0023:      0.0003:    YES   
*:      6936-40-9:O(c1c(c(cc(c1Cl)Cl)Cl)Cl)C                                                                                                              :      8.9174:      4.6800:      4.3873:      0.2927:      0.0006:    YES   
*:      6954-35-4:O=[N+]([O-])c1ncn(c1S(=O)(=O)Oc2ccccc2)C                                                                                                :      2.1443:      1.0800:      1.1929:     -0.1129:      0.0006:    YES   
*:      6963-65-1:O=[N+]([O-])c1[nH]cnc1Br                                                                                                                :      0.9564:      0.8500:      0.6327:      0.2173:      0.0004:    YES   
*:      6969-90-0:O=C(Oc1ccccc1)N(C)C                                                                                                                     :      2.7287:      1.5600:      1.4685:      0.0915:      0.0003:    YES   
*:      6981-18-6:n1cc(c(nc1N)N)Cc2cc(OC)c(OC)cc2C                                                                                                        :      3.6078:      1.2300:      1.8831:     -0.6531:      0.0005:    YES   
*:      7011-98-5:O=C1OC(c2ccccc12)Cc3ccccc3                                                                                                              :      5.6956:      3.1200:      2.8678:      0.2522:      0.0007:    YES   
*:      7012-37-5:c1cc(ccc1c2ccc(cc2Cl)Cl)Cl                                                                                                              :     11.2516:      5.6200:      5.4881:      0.1319:      0.0007:    YES   
*:      7057-48-9:OCC1OC(C=C1)n3cnc2c(ncnc23)N                                                                                                            :     -1.5036:     -0.5000:     -0.5275:      0.0275:      0.0005:    YES   
*:      7113-30-6:C1=C(C(=S)SS1)CC                                                                                                                        :      5.3979:      2.6700:      2.7274:     -0.0574:      0.0002:    YES   
*:      7151-19-1:O=C(NC)c1cccn1C                                                                                                                         :      1.5138:      0.7100:      0.8955:     -0.1855:      0.0003:    YES   
*:      7160-01-2:O=C(Nc1ccc(cc1)C)N(C)C                                                                                                                  :      3.3421:      1.3300:      1.7578:     -0.4278:      0.0004:    YES   
*:      7236-57-9:O=C1NC(C(=CN1C2OC(CO)C(O)C2)C)=S                                                                                                        :     -0.3779:     -0.0700:      0.0034:     -0.0734:      0.0004:    YES   
*:      7242-07-1:O=C1OCC(=C1)C6C(OC(=O)C)CC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)C(O)C4)CCC5(C)C8(CCC67(C)))                       :      4.9385:      2.1600:      2.5107:     -0.3507:      0.0029:    YES   
*:      7247-89-4:O=NN1CCCCC1C                                                                                                                            :     -0.2348:      0.7100:      0.0708:      0.6392:      0.0002:    YES   
*:      7305-10-4:O=C(Oc1ccc(OC)cc1)N(C)C                                                                                                                 :      2.5341:      1.5300:      1.3767:      0.1533:      0.0004:    YES   
*:      7307-04-2:O=C(C)CC(=O)C(C)(C)C                                                                                                                    :      3.2036:      1.6700:      1.6925:     -0.0225:      0.0002:    YES   
*:      7391-69-7:O=C1NC(=O)C(C(=O)N1)C(C)C                                                                                                               :     -1.3639:     -0.0200:     -0.4617:      0.4417:      0.0003:    YES   
*:      7409-30-5:O=[N+]([O-])c1ccc(cc1)CN                                                                                                                :      3.0994:      1.0600:      1.6434:     -0.5834:      0.0004:    YES   
*:      7443-52-9:OC1CCCCC1(C)                                                                                                                            :      3.3098:      1.8300:      1.7426:      0.0874:      0.0002:    YES   
*:      7466-54-8:O=C(NN)c1ccccc1(OC)                                                                                                                     :      0.8816:      0.2500:      0.5974:     -0.3474:      0.0003:    YES   
*:      7559-36-6:O=[N+]([O-])C=Cc1ccc(cc1)C                                                                                                              :      5.3005:      2.6600:      2.6814:     -0.0214:      0.0005:    YES   
*:      7560-83-0:N(C)(C1CCCCC1)C2CCCCC2                                                                                                                  :      6.2874:      3.7100:      3.1469:      0.5631:      0.0003:    YES   
*:      7561-67-3:O=C3c1ccccc1C(=O)C3(c2ccc(cc2)CC)                                                                                                       :      7.0775:      3.9200:      3.5195:      0.4005:      0.0007:    YES   
*:      7681-76-7:O=C(OCc1ncc(n1C)[N+](=O)[O-])N                                                                                                          :     -1.1159:     -0.3800:     -0.3447:     -0.0353:      0.0004:    YES   
*:      7682-34-0:n1c([nH]c2c1c(c(c(c2Cl)Cl)Cl)Cl)Cl                                                                                                      :      8.7832:      4.5300:      4.3240:      0.2060:      0.0007:    YES   
*:      7682-38-4:n1c([nH]c(c1Cl)Cl)Cl                                                                                                                    :      4.0506:      1.8500:      2.0920:     -0.2420:      0.0004:    YES   
*:      7692-57-1:n1c2ccc(cc2([nH]c1SC))Cl                                                                                                                :      5.3644:      3.2200:      2.7116:      0.5084:      0.0004:    YES   
*:      7695-63-8:OC(COc1ccccc1)CNC(C)C                                                                                                                   :      4.8505:      1.7200:      2.4692:     -0.7492:      0.0004:    YES   
*:      7752-27-4:O=C(Nc1ccccc1S(=O)(=O)N)C(CC)CC                                                                                                         :      3.0963:      1.6200:      1.6419:     -0.0219:      0.0005:    YES   
*:      7756-44-7:O=S(=O)(Nc1nc(nc(OC)c1)CC)c2ccc(N)cc2                                                                                                   :      2.5232:      1.0000:      1.3716:     -0.3716:      0.0006:    YES   
*:      7761-45-7:n1c(nc(c(c1N)c2ccc(c(c2)Cl)Cl)C)N                                                                                                       :      6.2448:      2.8200:      3.1268:     -0.3068:      0.0006:    YES   
*:      7778-06-5:O=P1(N(C)C)(N(C)CCN1(C))                                                                                                                :      0.4679:      0.0200:      0.4023:     -0.3823:      0.0003:    YES   
*:     10061-64-0:O=C(N)C(NC(=O)C)CS                                                                                                                      :     -0.4361:     -0.2900:     -0.0241:     -0.2659:      0.0002:    YES   
*:     10078-46-3:O=C(C=CN1CC=CC1)c2cc(OC)c(OC)c(OC)c2                                                                                                    :      4.1737:      1.7700:      2.1500:     -0.3800:      0.0005:    YES   
*:     10249-33-9:O=C(C=CC)Nc1ccc(c(c1)Cl)Cl                                                                                                              :      6.5585:      3.6300:      3.2747:      0.3553:      0.0005:    YES   
*:     10264-18-3:O=C(Nc1ccccc1)CCCC                                                                                                                      :      4.7801:      2.6100:      2.4360:      0.1740:      0.0004:    YES   
*:     10290-38-7:O=C(Nc1cc(cc(c1)Cl)Cl)N(C)C                                                                                                             :      5.1809:      3.0700:      2.6250:      0.4450:      0.0005:    YES   
*:     10315-98-7:O1CCN(CC1)CC(C)C                                                                                                                        :      2.9051:      1.1700:      1.5517:     -0.3817:      0.0002:    YES   
*:     10369-88-7:O=C(OCCN(CC)CC)C=Cc1ccccc1                                                                                                              :      6.1774:      3.6100:      3.0950:      0.5150:      0.0005:    YES   
*:     10502-44-0:O=C(O)C(O)c1ccc(OC)cc1                                                                                                                  :      2.1251:      0.6300:      1.1839:     -0.5539:      0.0003:    YES   
*:     10507-52-5:O=C(OCc1ccccc1)N(C)C                                                                                                                    :      3.3476:      2.1600:      1.7604:      0.3996:      0.0003:    YES   
*:     11039-70-6:OC1(C)(CCC(C(=C)C)C1(C))                                                                                                                :      5.7196:      2.8700:      2.8791:     -0.0091:      0.0002:    YES   
*:     12771-68-5:OC(c1cncnc1)(c2ccc(OC)cc2)C3CC3                                                                                                         :      4.9511:      1.9100:      2.5166:     -0.6066:      0.0006:    YES   
*:     13031-43-1:O=C(Oc1ccc(cc1)C(=O)C)C                                                                                                                 :      3.4972:      1.2900:      1.8309:     -0.5409:      0.0004:    YES   
*:     13050-41-4:O=C(NN)NCC                                                                                                                              :     -2.9059:     -1.6200:     -1.1889:     -0.4311:      0.0001:    YES   
*:     13129-23-2:O=C(OC)c1cocc1                                                                                                                          :      1.9503:      1.2800:      1.1014:      0.1786:      0.0004:    YES   
*:     13136-29-3:O=C(c1ccccc1)N(NC(Nc2ccccc2)=S)C                                                                                                        :      5.5786:      2.4700:      2.8126:     -0.3426:      0.0006:    YES   
*:     13140-76-6:O=C(Nc1cccc(c1)[N+](=O)[O-])Cc2ccccc2                                                                                                   :      6.1106:      2.9300:      3.0635:     -0.1335:      0.0007:    YES   
*:     13140-86-8:O=C(Nc1ccccc1)NC2CC2                                                                                                                    :      2.2025:      1.6500:      1.2203:      0.4297:      0.0004:    YES   
*:     13194-48-4:O=P(OCC)(SCCC)SCCC                                                                                                                      :      5.7236:      3.5900:      2.8810:      0.7090:      0.0003:    YES   
*:     13207-50-6:c1ccc(cc1)NNC(NC)=S                                                                                                                     :      2.5675:      1.1700:      1.3925:     -0.2225:      0.0003:    YES   
*:     13314-63-1:c1ccc(cc1)C2=CCN(CC)CC2                                                                                                                 :      6.5100:      3.1800:      3.2519:     -0.0719:      0.0004:    YES   
*:     13351-73-0:n1nn(c2ccccc12)C                                                                                                                        :      2.2008:      1.1300:      1.2196:     -0.0896:      0.0003:    YES   
*:     13491-47-9:O=C1N=C(C=CN1C2OC(CO)C(O)C2(O))NC(=O)C                                                                                                  :     -3.9614:     -1.3500:     -1.6867:      0.3367:      0.0005:    YES   
*:     13509-38-1:O=C(Nc1ccccc1)SC                                                                                                                        :      3.8011:      2.4000:      1.9743:      0.4257:      0.0003:    YES   
*:     13538-50-6:O=C(Oc1ccc(cc1)Br)NC                                                                                                                    :      3.2923:      2.1700:      1.7343:      0.4357:      0.0004:    YES   
*:     13609-67-1:O=C(OC3(C(=O)CO)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CCC                                                                           :      7.0539:      3.1800:      3.5084:     -0.3284:      0.0013:    YES   
*:     13671-00-6:O=C(OC)c1c(F)cccc1(F)                                                                                                                   :      4.0766:      1.9600:      2.1042:     -0.1442:      0.0003:    YES   
*:     13707-23-8:O=C(c1ccc(cc1)C)N2CCCCC2                                                                                                                :      5.4919:      2.8000:      2.7717:      0.0283:      0.0004:    YES   
*:     13708-12-8:n1ccnc2c1cccc2C                                                                                                                         :      4.0247:      2.0400:      2.0798:     -0.0398:      0.0003:    YES   
*:     13797-63-2:FC(F)(F)c1nc2ncccc2([nH]1)                                                                                                              :      3.0376:      1.3800:      1.6142:     -0.2342:      0.0004:    YES   
*:     13815-60-6:O=C(c1ccccc1)N(N=CC)c2ccccc2                                                                                                            :      5.7244:      2.7600:      2.8814:     -0.1214:      0.0006:    YES   
*:     13838-16-9:FC(F)OC(F)(F)C(F)Cl                                                                                                                     :      4.1193:      2.1000:      2.1243:     -0.0243:      0.0002:    YES   
*:     13858-89-4:n1c(oc2ccccc12)N(C)C                                                                                                                    :      3.9698:      2.1000:      2.0539:      0.0461:      0.0005:    YES   
*:     13909-69-8:O=C(NC)NS(=O)(=O)c1ccc(cc1)C                                                                                                            :      1.2394:      0.9500:      0.7661:      0.1839:      0.0004:    YES   
*:     13935-94-9:O=C3c1ccccc1C(=O)C3(c2cccc(c2)C(C)C)                                                                                                    :      7.9010:      4.4300:      3.9079:      0.5221:      0.0008:    YES   
*:     13935-95-0:O=C3c1ccccc1C(=O)C3(c2cccc(c2)C(C)(C)C)                                                                                                 :      8.7245:      4.8800:      4.2963:      0.5837:      0.0008:    YES   
*:     13961-64-3:O=C2N=C(c1ccccc1)c3cc(ccc3(N2))C                                                                                                        :      4.4015:      2.3200:      2.2575:      0.0625:      0.0007:    YES   
*:     13993-02-7:O=C(Nc1ccccc1C)CN2CCCCC2                                                                                                                :      4.6783:      2.2600:      2.3880:     -0.1280:      0.0004:    YES   
*:     14001-64-0:n1c(cc(nc1SC)C)C                                                                                                                        :      4.4792:      1.8600:      2.2941:     -0.4341:      0.0002:    YES   
*:     14061-27-9:O=C(Oc1cccc(c1)C(F)(F)F)NC                                                                                                              :      3.9391:      2.3700:      2.0394:      0.3306:      0.0004:    YES   
*:     14062-78-3:O=C(c1ccc(cc1)C)N(C)C                                                                                                                   :      4.5702:      1.7200:      2.3370:     -0.6170:      0.0003:    YES   
*:     14073-97-3:O=C1CC(C)CCC1C(C)C                                                                                                                      :      5.1062:      3.0500:      2.5898:      0.4602:      0.0002:    YES   
*:     14085-33-7:C12(=C(CCC1)SSC2=S)                                                                                                                     :      5.2863:      2.5300:      2.6747:     -0.1447:      0.0002:    YES   
*:     14090-88-1:O=C(CC(=O)CCC)CCC                                                                                                                       :      3.4136:      2.2300:      1.7915:      0.4385:      0.0002:    YES   
*:     14098-20-5:NC3C2c1ccccc1C3(CC2)                                                                                                                    :      3.8052:      2.1100:      1.9762:      0.1338:      0.0005:    YES   
*:     14174-09-5:O1c3ccccc3(OCCOCCOCCOc2ccccc2(OCCOCCOCC1))                                                                                              :      5.6274:      2.1100:      2.8356:     -0.7256:      0.0009:    YES   
*:     14214-32-5:O=C(Nc2ccc(Oc1ccc(OC)cc1)cc2)N(C)C                                                                                                      :      4.9812:      2.5400:      2.5309:      0.0091:      0.0006:    YES   
*:     14255-72-2:O=S(=O)(c1ccc(OP(OCC)(OCC)=S)cc1)C                                                                                                      :      4.8880:      2.5600:      2.4869:      0.0731:      0.0005:    YES   
*:     14293-44-8:O=C(Nc1c(cccc1C)C)c2cc(c(cc2(O))Cl)S(=O)(=O)N                                                                                           :      5.4322:      2.1900:      2.7436:     -0.5536:      0.0007:    YES   
*:     14300-33-5:OC(C1CC1)C2CC2                                                                                                                          :      2.5791:      1.0700:      1.3980:     -0.3280:      0.0002:    YES   
*:     14339-54-9:O=C(NN)c1ccnc(c1)CCC                                                                                                                    :      1.8094:      0.6300:      1.0349:     -0.4049:      0.0003:    YES   
*:     14377-19-6:O=C(O)Cc1ccc(cc1)CCCC                                                                                                                   :      5.8136:      3.2500:      2.9234:      0.3266:      0.0004:    YES   
*:     14387-10-1:O=C(O)Cc1ccc(cc1)CC                                                                                                                     :      4.5757:      2.2500:      2.3396:     -0.0896:      0.0003:    YES   
*:     14417-01-7:O=S(=O)(c1ccccc1)N(C)C                                                                                                                  :      2.9271:      1.3500:      1.5621:     -0.2121:      0.0004:    YES   
*:     14440-78-9:OC2C1CCC(C1)C2(O)                                                                                                                       :      1.7656:      0.4400:      1.0143:     -0.5743:      0.0002:    YES   
*:     14521-96-1:Oc6ccc5c2c6(OC3C1(OC)(C=CC4(CC1C(O)(C)CCC)(C(N(C)CCC234)C5)))                                                                           :      5.5649:      2.7900:      2.8061:     -0.0161:      0.0024:    YES   
*:     14529-53-4:n1ccccc1OCC                                                                                                                             :      2.8836:      1.8100:      1.5416:      0.2684:      0.0002:    YES   
*:     14559-55-8:O=S2(=O)(NC(=Nc1cc(ccc12)Cl)CC)                                                                                                         :      2.6535:      1.6100:      1.4331:      0.1769:      0.0005:    YES   
*:     14676-37-0:O=C(Nc1ccccc1(OC))C(Cl)Cl                                                                                                               :      5.1865:      2.4100:      2.6277:     -0.2177:      0.0005:    YES   
*:     14680-18-3:O=C(NCc1ccccc1(O))c2ccccc2                                                                                                              :      5.5804:      2.5500:      2.8135:     -0.2635:      0.0005:    YES   
*:     14884-03-8:n1cc(OC(C)C)c[nH]1                                                                                                                      :      1.5095:      1.1300:      0.8935:      0.2365:      0.0002:    YES   
*:     14908-49-7:O=C(c1ccc(cc1)[N+](=O)[O-])N(N)C                                                                                                        :      1.6163:      0.7500:      0.9439:     -0.1939:      0.0005:    YES   
*:     14920-87-7:O=C(OC)c1c(cccc1Cl)Cl                                                                                                                   :      5.5911:      2.7900:      2.8185:     -0.0285:      0.0005:    YES   
*:     14949-00-9:O=S(=O)(N)c1nnc(N)s1                                                                                                                    :     -2.8400:     -0.9000:     -1.1578:      0.2578:      0.0003:    YES   
*:     14985-34-3:O=C1C=CN(C(=O)N1Cc2ccccc2)C3OC(CO)C(O)C3(O)                                                                                             :     -0.4133:      0.3300:     -0.0133:      0.3433:      0.0007:    YES   
*:     15018-66-3:n1cnc2ccccc2(c1N)                                                                                                                       :      2.3822:      1.2800:      1.3051:     -0.0251:      0.0003:    YES   
*:     15045-43-9:O1C(C)(C)CCC1(C)C                                                                                                                       :      4.3377:      2.0600:      2.2274:     -0.1674:      0.0002:    YES   
*:     15233-37-1:N=1C(=NC(N(C=1N)c2ccc(cc2)C)(C)C)N                                                                                                      :      1.0623:      0.8500:      0.6826:      0.1674:      0.0005:    YES   
*:     15267-77-3:O=C(O)COc1ccc(c(c1)C)S(=O)(=O)C                                                                                                         :      2.4829:      0.5400:      1.3526:     -0.8126:      0.0004:    YES   
*:     15299-99-7:O=C(N(CC)CC)C(Oc1cccc2ccccc12)C                                                                                                         :      7.4793:      3.3600:      3.7090:     -0.3490:      0.0005:    YES   
*:     15301-48-1:N#CC(c1ccccc1)(c2ccccc2)CCN5CCC(N4C(=O)N(C(=O)CC)c3ccccc34)CC5                                                                          :     11.5446:      4.8000:      5.6263:     -0.8263:      0.0022:    YES   
*:     15327-44-3:N(c1cccc(c1Cl)Cl)=C2NCCN2                                                                                                               :      3.8313:      1.9400:      1.9885:     -0.0485:      0.0005:    YES   
*:     15327-50-1:N(c1cc(ccc1Cl)Br)=C2NCCN2                                                                                                               :      3.8873:      2.0500:      2.0149:      0.0351:      0.0005:    YES   
*:     15386-80-8:N#CCC(=O)Nc1ccc(c(c1)Cl)Cl                                                                                                              :      5.5560:      2.7200:      2.8020:     -0.0820:      0.0006:    YES   
*:     15402-79-6:O(c1cc(OC)c(c(OC)c1)CC(N)C)C                                                                                                            :      4.4459:      1.5700:      2.2784:     -0.7084:      0.0004:    YES   
*:     15402-81-0:O(c1cccc(c1(OC))CC(N)C)C                                                                                                                :      4.6405:      1.4900:      2.3702:     -0.8802:      0.0003:    YES   
*:     15422-25-0:O=C(NC)COc1ccccc1                                                                                                                       :      2.5242:      1.0200:      1.3721:     -0.3521:      0.0003:    YES   
*:     15482-11-8:O=C(Oc1ccccc1CCC)NC                                                                                                                     :      3.7621:      2.4000:      1.9559:      0.4441:      0.0004:    YES   
*:     15545-48-9:O=C(Nc1ccc(c(c1)Cl)C)N(C)C                                                                                                              :      4.6732:      2.4100:      2.3856:      0.0244:      0.0004:    YES   
*:     15725-21-0:O=C(OCC)C(=Cc1cccc(F)c1)C(=O)C                                                                                                          :      5.5607:      2.4600:      2.8042:     -0.3442:      0.0005:    YES   
*:     15725-23-2:O=C(OCC)C(=Cc1cccc(c1)Cl)C(=O)C                                                                                                         :      6.4202:      2.9700:      3.2095:     -0.2395:      0.0005:    YES   
*:     15725-24-3:O=C(OCC)C(=Cc1ccccc1(OC))C(=O)C                                                                                                         :      4.8945:      2.3900:      2.4899:     -0.0999:      0.0005:    YES   
*:     15725-25-4:O=C(OCC)C(=Cc1cccc(OC)c1)C(=O)C                                                                                                         :      4.8945:      2.3400:      2.4899:     -0.1499:      0.0005:    YES   
*:     15725-28-7:O=C(OCC)C(=Cc1cccc(OCCC)c1)C(=O)C                                                                                                       :      6.1324:      3.3400:      3.0738:      0.2662:      0.0005:    YES   
*:     15753-84-1:O=C(C=Cc1cccc(c1)C)C                                                                                                                    :      5.9477:      2.6800:      2.9867:     -0.3067:      0.0004:    YES   
*:     15798-77-3:O=C1Oc3c(C=C1)ccc2oc(cc23)C                                                                                                             :      3.6706:      2.5500:      1.9128:      0.6372:      0.0007:    YES   
*:     15804-61-2:N#CC(=Cc1ccccc1)C(=O)Nc2ccccc2                                                                                                          :      6.9229:      3.4100:      3.4466:     -0.0366:      0.0007:    YES   
*:     15861-24-2:N#Cc1ccc2[nH]ccc2(c1)                                                                                                                   :      3.8351:      2.3800:      1.9903:      0.3897:      0.0005:    YES   
*:     15862-07-4:c1ccc(cc1)c2cc(c(cc2Cl)Cl)Cl                                                                                                            :     11.4561:      5.8100:      5.5846:      0.2254:      0.0007:    YES   
*:     15879-93-3:OCC(O)C2OC1OC(OC1C2(O))C(Cl)(Cl)Cl                                                                                                      :      2.3058:      1.0200:      1.2691:     -0.2491:      0.0005:    YES   
*:     15907-85-4:O=C(Nc1ccc(c(c1)Cl)Cl)C2CCCCC2                                                                                                          :      7.9497:      4.7200:      3.9309:      0.7891:      0.0006:    YES   
*:     15940-62-2:O=C(NN)Nc1cccc(c1)C                                                                                                                     :      0.6716:      0.6800:      0.4983:      0.1817:      0.0003:    YES   
*:     15940-63-3:O=C(NN)Nc1ccccc1C                                                                                                                       :      0.4671:      0.3600:      0.4019:     -0.0419:      0.0003:    YES   
*:     15986-80-8:n1ccnc(c1C)CCC                                                                                                                          :      4.0158:      1.5700:      2.0756:     -0.5056:      0.0002:    YES   
*:     15987-00-5:n1ccnc(c1C)CCCC                                                                                                                         :      4.6348:      2.1000:      2.3675:     -0.2675:      0.0003:    YES   
*:     16051-77-7:O=[N+]([O-])OC1COC2C(O)COC12                                                                                                            :     -1.5818:     -0.2800:     -0.5644:      0.2844:      0.0003:    YES   
*:     16063-70-0:n1cc(cc(c1Cl)Cl)Cl                                                                                                                      :      6.4527:      3.1100:      3.2248:     -0.1148:      0.0004:    YES   
*:     16135-31-2:O=CNc1ccc(cc1)[N+](=O)[O-]                                                                                                              :      1.8164:      1.4300:      1.0383:      0.3917:      0.0004:    YES   
*:     16143-84-3:O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C                                                                                                     :      6.9911:      3.7200:      3.4788:      0.2412:      0.0004:    YES   
*:     16463-74-4:O=C(OC3(C(=O)CO)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))C                                                                             :      5.8160:      2.3000:      2.9246:     -0.6246:      0.0012:    YES   
*:     16583-98-5:O=C(O)C(n1nc2ccccc2(n1))(C)C                                                                                                            :      2.3701:      0.6400:      1.2994:     -0.6594:      0.0004:    YES   
*:     16584-05-7:n1nn(c2ccccc12)CC                                                                                                                       :      2.8198:      1.5800:      1.5115:      0.0685:      0.0003:    YES   
*:     16605-91-7:c1ccc(cc1)c2cccc(c2Cl)Cl                                                                                                                :     10.1250:      5.0200:      4.9568:      0.0632:      0.0006:    YES   
*:     16606-02-3:c1cc(ccc1c2cc(ccc2Cl)Cl)Cl                                                                                                              :     11.2516:      5.6900:      5.4881:      0.2019:      0.0007:    YES   
*:     16620-75-0:N=C(c1ccc(cc1)C)c2ccc(cc2)C                                                                                                             :      8.4400:      3.7100:      4.1621:     -0.4521:      0.0005:    YES   
*:     16664-12-3:O=C(OC)Nc1ccccc1(F)                                                                                                                     :      2.3769:      1.6600:      1.3026:      0.3574:      0.0003:    YES   
*:     16805-99-5:O=S(=O)(Nc1ncc(cc1)Br)c2ccc(N)cc2                                                                                                       :      3.9907:      2.3000:      2.0637:      0.2363:      0.0006:    YES   
*:     16822-80-3:N(c1cc(ccc1C)Br)=C2NCCN2                                                                                                                :      3.3796:      1.9400:      1.7755:      0.1645:      0.0005:    YES   
*:     16822-85-8:N(c1cc(ccc1C)Cl)=C2NCCN2                                                                                                                :      3.3236:      1.8300:      1.7491:      0.0809:      0.0005:    YES   
*:     16839-97-7:O(c1cccs1)C                                                                                                                             :      3.1527:      2.1300:      1.6685:      0.4615:      0.0003:    YES   
*:     16859-59-9:O=C1OC(O)c2ccccc12                                                                                                                      :      1.3846:      0.5700:      0.8346:     -0.2646:      0.0003:    YES   
*:     16867-29-1:O=C1C(=C(N=C2C=CC=CN12)C)C                                                                                                              :      0.8595:      1.0000:      0.5870:      0.4130:      0.0004:    YES   
*:     16867-53-1:O=C(OCC)C2=CN=C1C=CC=C(N1C2(=O))C                                                                                                       :      0.0008:      0.9600:      0.1820:      0.7780:      0.0005:    YES   
*:     16926-87-7:O=C(OCC(O)COc1ccccc1)C(=C)C                                                                                                             :      4.3360:      2.2700:      2.2266:      0.0434:      0.0004:    YES   
*:     16927-82-5:O=C(C=Cc1ccccc1C)C                                                                                                                      :      5.7432:      2.6000:      2.8902:     -0.2902:      0.0004:    YES   
*:     16935-34-5:O=C1NC(=O)C(N1)C(C)C                                                                                                                    :     -0.9044:     -0.3600:     -0.2449:     -0.1151:      0.0002:    YES   
*:     17075-29-5:O=C(NNC(=O)C)Nc1ccc(cc1)C                                                                                                               :      0.8310:      0.6700:      0.5735:      0.0965:      0.0004:    YES   
*:     17075-30-8:O=C(NNC(=O)C)Nc1ccc(OC)cc1                                                                                                              :     -0.1871:      0.1100:      0.0934:      0.0166:      0.0004:    YES   
*:     17075-31-9:O=C(NNC(=O)C)Nc1ccc(cc1)Cl                                                                                                              :      1.3387:      1.1200:      0.8130:      0.3070:      0.0005:    YES   
*:     17220-38-1:n1onc(N)c1N                                                                                                                             :     -2.0992:     -0.4900:     -0.8084:      0.3184:      0.0003:    YES   
*:     17249-80-8:c1cscc1Cl                                                                                                                               :      4.4739:      2.5500:      2.2916:      0.2584:      0.0003:    YES   
*:     17306-43-3:O=[N+]([O-])c1nccn1C2OC(CO)C(O)C2(O)                                                                                                    :     -0.9471:     -1.1500:     -0.2651:     -0.8849:      0.0004:    YES   
*:     17348-59-3:O(C(C)C)C(C)(C)C                                                                                                                        :      4.1326:      2.1400:      2.1307:      0.0093:      0.0001:    YES   
*:     17422-56-9:O=C(OCC)C(=Cc1ccccc1[N+](=O)[O-])C(=O)OCC                                                                                               :      4.2021:      2.5400:      2.1634:      0.3766:      0.0006:    YES   
*:     17433-92-0:O=C(NN)Nc1cccc(c1)[N+](=O)[O-]                                                                                                          :     -0.4352:     -0.1300:     -0.0237:     -0.1063:      0.0005:    YES   
*:     17433-93-1:O=C(NN)Nc1ccc(cc1)[N+](=O)[O-]                                                                                                          :     -0.4352:     -0.1800:     -0.0237:     -0.1563:      0.0005:    YES   
*:     17584-90-6:O=C1c2ccccc2(OC(=C1C)C)                                                                                                                 :      4.1991:      2.3100:      2.1620:      0.1480:      0.0004:    YES   
*:     17647-69-7:n1onc(c1C)CC                                                                                                                            :      2.2139:      1.1800:      1.2257:     -0.0457:      0.0003:    YES   
*:     17647-70-0:n1onc(c1N)C                                                                                                                             :     -0.2521:      0.0900:      0.0627:      0.0273:      0.0003:    YES   
*:     17650-76-9:O=[N+]([O-])c1ccc(OP(=O)(OC)OC)c(c1)Cl                                                                                                  :      3.2577:      1.8300:      1.7180:      0.1120:      0.0006:    YES   
*:     17700-09-3:O=[N+]([O-])c1ccc(c(c1Cl)Cl)Cl                                                                                                          :      7.2930:      3.6100:      3.6212:     -0.0112:      0.0006:    YES   
*:     17781-16-7:O=C1c2cccc(O)c2(OC1(C)C)                                                                                                                :      3.0315:      1.8700:      1.6113:      0.2587:      0.0004:    YES   
*:     17902-23-7:O=C1NC(=O)N(C=C1(F))C2OCCC2                                                                                                             :     -1.4129:     -0.2700:     -0.4848:      0.2148:      0.0003:    YES   
*:     17942-66-4:O=C(O)C4=C(COC(=O)C)CSC3N4(C(=O)C3(NC(=O)Cc2cc1ccccc1s2))                                                                               :      3.1127:      1.6800:      1.6496:      0.0304:      0.0014:    YES   
*:     18109-43-8:O=C(Nc1cccc(c1)Cl)Cc2ccccc2                                                                                                             :      7.7251:      3.6100:      3.8250:     -0.2150:      0.0006:    YES   
*:     18138-04-0:n1cc(nc(c1CC)CC)C                                                                                                                       :      4.8393:      1.9500:      2.4639:     -0.5139:      0.0003:    YES   
*:     18181-80-1:O=C(OC(C)C)C(O)(c1ccc(cc1)Br)c2ccc(cc2)Br                                                                                               :     10.8305:      5.4000:      5.2895:      0.1105:      0.0007:    YES   
*:     18315-50-9:O=C(Oc1ccc(c(c1)Cl)Cl)NC                                                                                                                :      4.5675:      2.8000:      2.3357:      0.4643:      0.0005:    YES   
*:     18315-52-1:N#Cc1ccc(OC(=O)NC)cc1                                                                                                                   :      2.0802:      0.9500:      1.1627:     -0.2127:      0.0004:    YES   
*:     18315-62-3:O=C(Oc1cc(ccc1Cl)Cl)NC                                                                                                                  :      4.3630:      2.4400:      2.2393:      0.2007:      0.0005:    YES   
*:     18597-57-4:O=C1C=C(NN1c2nc(nc(c2)C)C)C                                                                                                             :      0.9280:      0.8900:      0.6193:      0.2707:      0.0004:    YES   
*:     18694-41-2:n1cnc(cc1)n2nc(cc2(OC))C                                                                                                                :      2.2830:      0.5000:      1.2583:     -0.7583:      0.0003:    YES   
*:     18698-96-9:O=C(O)Cc1ccccc1I                                                                                                                        :      3.5239:      2.3300:      1.8436:      0.4864:      0.0005:    YES   
*:     18740-23-3:n1cnc(c2c1ccs2)N3CCOCC3                                                                                                                 :      1.6680:      1.6500:      0.9683:      0.6817:      0.0006:    YES   
*:     18874-52-7:O=[N+]([O-])c1[nH]c(nc1Br)C                                                                                                             :      1.7798:      1.1400:      1.0210:      0.1190:      0.0004:    YES   
*:     18979-50-5:Oc1ccc(OCCC)cc1                                                                                                                         :      4.0172:      2.3300:      2.0762:      0.2538:      0.0003:    YES   
*:     18984-21-9:O=[N+]([O-])C=Cc1ccc(cc1Cl)Cl                                                                                                           :      6.9348:      3.2600:      3.4522:     -0.1922:      0.0006:    YES   
*:     19055-50-6:O=C1c3ccccc3(C(=O)C1c2cc(OC)cc(OC)c2)                                                                                                   :      5.2459:      2.8600:      2.6557:      0.2043:      0.0008:    YES   
*:     19096-41-4:O=C(NC(C1OC(C(O)C(O)C1(O))SC)C(C)Cl)C2NCC(CCCCC)C2                                                                                      :      6.6493:      2.7400:      3.3176:     -0.5776:      0.0006:    YES   
*:     19183-16-5:O=[N+]([O-])c1nc([nH]c1[N+](=O)[O-])C                                                                                                   :      0.1093:      0.7700:      0.2332:      0.5368:      0.0005:    YES   
*:     19183-17-6:O=[N+]([O-])c1nc(n(c1[N+](=O)[O-])C)C                                                                                                   :      1.3064:      0.4900:      0.7977:     -0.3077:      0.0005:    YES   
*:     19353-98-1:O=C(NN)c1ccnc(c1)N(CC)CC                                                                                                                :      1.4048:      1.1200:      0.8441:      0.2759:      0.0004:    YES   
*:     19411-80-4:O=C(OCC)C(=Cc1ccc(cc1)Cl)C(=O)C                                                                                                         :      6.4202:      3.0400:      3.2095:     -0.1695:      0.0005:    YES   
*:     19590-05-7:O=P(Oc1cccc(c1)C(C)(C)C)(OC)NC                                                                                                          :      5.0893:      2.6500:      2.5818:      0.0682:      0.0004:    YES   
*:     19591-17-4:O=C(Nc1ccccc1I)C                                                                                                                        :      3.3139:      1.6200:      1.7445:     -0.1245:      0.0005:    YES   
*:     19607-41-1:O=C(OCC)C(C(=O)OCC)=C1SCCS1                                                                                                             :      3.4822:      2.4500:      1.8239:      0.6261:      0.0003:    YES   
*:     19670-19-0:O=P(Oc1ccc(cc1)Cl)(OC)NC                                                                                                                :      3.3311:      1.8500:      1.7526:      0.0974:      0.0005:    YES   
*:     19727-83-4:O=[N+]([O-])c1ccc2c(c1)NCC2                                                                                                             :      2.9878:      1.9200:      1.5907:      0.3293:      0.0004:    YES   
*:     19745-07-4:n1cc(ncc1Cl)Cl                                                                                                                          :      3.7933:      1.5800:      1.9706:     -0.3906:      0.0003:    YES   
*:     19837-74-2:O=S(=O)(Nc1ccc(OC)cc1)c2ccc(N)cc2                                                                                                       :      3.7372:      1.5100:      1.9441:     -0.4341:      0.0006:    YES   
*:     19837-84-4:O=S(=O)(Nc1ccccc1(OC))c2ccc(N)cc2                                                                                                       :      3.7372:      1.5600:      1.9441:     -0.3841:      0.0006:    YES   
*:     19837-88-8:O=[N+]([O-])c2ccccc2(NS(=O)(=O)c1ccc(N)cc1)                                                                                             :      3.6484:      2.1100:      1.9023:      0.2077:      0.0007:    YES   
*:     20037-50-7:O=C(NS(=O)(=O)c1ccc(N)cc1)c2cc(ccc2C)C                                                                                                  :      4.9146:      2.1900:      2.4995:     -0.3095:      0.0006:    YES   
*:     20046-63-3:O=S2(=O)(NC(=Nc1ccc(cc12)C(F)(F)F)C)                                                                                                    :      2.7373:      1.5100:      1.4726:      0.0374:      0.0005:    YES   
*:     20071-53-8:O=C1OC3C(C1(=C))C(OC(=O)C(=CC)C)CC(=C)C4C(O)C2OC2(C)C34(O)                                                                              :      2.6761:      1.6900:      1.4437:      0.2463:      0.0012:    YES   
*:     20149-84-2:O=C(Nc1ccc(c(c1)Cl)Cl)CCl                                                                                                               :      6.7122:      3.2900:      3.3472:     -0.0572:      0.0006:    YES   
*:     20285-70-5:n1cc(c(nc1N)N)Cc2ccc(OC)cc2                                                                                                             :      3.1834:      1.3400:      1.6830:     -0.3430:      0.0004:    YES   
*:     20285-74-9:n1cc(c(nc1N)N)Cc2cc(OC)c(OC)c(c2)Cl                                                                                                     :      4.3200:      1.9200:      2.2190:     -0.2990:      0.0006:    YES   
*:     20344-69-8:n1cc(c(nc1N)N)Cc2cc(OC)cc(OC)c2                                                                                                         :      2.9888:      1.5700:      1.5912:     -0.0212:      0.0005:    YES   
*:     20434-64-4:O=S2(=O)(NC(=Nc1ccccc12)C3CCCC3)                                                                                                        :      1.6519:      1.8300:      0.9607:      0.8693:      0.0006:    YES   
*:     20434-66-6:O=S2(=O)(NC(=Nc1ccccc12)Cc3ccccc3)                                                                                                      :      3.3774:      1.8900:      1.7745:      0.1155:      0.0008:    YES   
*:     20511-04-0:O=C(C=Cc1ccc(cc1)Br)C                                                                                                                   :      6.5114:      3.0300:      3.2525:     -0.2225:      0.0004:    YES   
*:     20634-92-8:N(CC)(CCC)CCC                                                                                                                           :      4.1326:      2.6800:      2.1306:      0.5494:      0.0002:    YES   
*:     20725-03-5:O=C2c3ccc(O)cc3(OC(c1ccc(O)c(O)c1)C2(O))                                                                                                :      2.6459:      0.8700:      1.4295:     -0.5595:      0.0007:    YES   
*:     20838-40-8:OCC2OC(Oc1ccc(cc1)I)C(O)C(O)C2(O)                                                                                                       :      2.2799:      0.7500:      1.2568:     -0.5068:      0.0006:    YES   
*:     20940-43-6:O=C(Nc1ccc(cc1)Br)N(C)C                                                                                                                 :      3.9057:      2.1900:      2.0236:      0.1664:      0.0004:    YES   
*:     20991-71-3:O=C1OCC(=C1)C6CCC7(O)(C8CCC5CC(OC4OC(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)C2)C(O)C3)C(O)C4)CCC5(C)C8(CC(OC(=O)C)C67(C)))                       :      4.9385:      2.2900:      2.5107:     -0.2207:      0.0029:    YES   
*:     21085-65-4:O=C(NC(C(O)C)C1OC(C(O)C(O)C1(O))SCC)C2N(CC)CC(CCC)C2                                                                                    :      5.3280:      1.9100:      2.6944:     -0.7844:      0.0005:    YES   
*:     21087-58-1:O=C1C(=NN=C(N1(N))SC)C2OCCCC2                                                                                                           :     -1.6214:      0.3800:     -0.5831:      0.9631:      0.0004:    YES   
*:     21203-68-9:O=[N+]([O-])c1cnc(cc1)C                                                                                                                 :      2.9993:      0.9900:      1.5961:     -0.6061:      0.0004:    YES   
*:     21227-47-4:n1c(nc(nc1C)C(Cl)(Cl)Cl)N                                                                                                               :      4.2151:      1.7700:      2.1695:     -0.3995:      0.0004:    YES   
*:     21256-18-8:O=C(O)CCc1nc(c(o1)c2ccccc2)c3ccccc3                                                                                                     :      7.7947:      4.1900:      3.8578:      0.3322:      0.0009:    YES   
*:     21316-30-3:N=1C(=NC(N(C=1N)c2ccc(OC)cc2)(C)C)N                                                                                                     :      0.0442:      0.4000:      0.2024:      0.1976:      0.0005:    YES   
*:     21507-14-2:Oc1ccc2c(c1)CCC3C2C(OC)CC4(C)(C(O)CCC34)                                                                                                :      7.1238:      2.7200:      3.5414:     -0.8214:      0.0011:    YES   
*:     21609-90-5:O(c1cc(c(cc1Cl)Br)Cl)P(OC)(c2ccccc2)=S                                                                                                  :     12.0251:      6.3100:      5.8529:      0.4571:      0.0008:    YES   
*:     21822-34-4:n1cc(c(nc1N)N)Cc3cc(OC)c(OCc2ccccc2)c(OC)c3                                                                                             :      5.4682:      2.4600:      2.7606:     -0.3006:      0.0009:    YES   
*:     21839-33-8:O=C(OCC)N1C=C(F)C(=O)NC1(=O)                                                                                                            :     -2.3798:     -0.1700:     -0.9408:      0.7708:      0.0003:    YES   
*:     21888-98-2:O=C2NC(=O)C(c1ccccc1)(CC2)C4CCN(Cc3ccccc3)CC4                                                                                           :      7.9147:      3.5500:      3.9144:     -0.3644:      0.0013:    YES   
*:     21914-07-8:O=C3NC(=O)C(c1ccccc1)(c2ccccc2)C(=O)N3                                                                                                  :      2.9239:      1.9600:      1.5606:      0.3994:      0.0008:    YES   
*:     21948-70-9:n1ccnc(c1)SC                                                                                                                            :      3.0368:      1.1700:      1.6138:     -0.4438:      0.0002:    YES   
*:     21948-73-2:n1cc(nc2ccccc12)SC                                                                                                                      :      5.1071:      2.7900:      2.5902:      0.1998:      0.0003:    YES   
*:     21959-57-9:O=[N+]([O-])c2oc(C=Cc1noc(n1)N)cc2                                                                                                      :      2.1062:      1.3000:      1.1749:      0.1251:      0.0008:    YES   
*:     22042-71-3:O=Cc1ccc(OCC(=O)O)cc1                                                                                                                   :      1.6557:      0.7900:      0.9624:     -0.1724:      0.0004:    YES   
*:     22131-79-9:O=C(O)Cc1ccc(OCC=C)c(c1)Cl                                                                                                              :      5.2428:      2.4800:      2.6542:     -0.1742:      0.0005:    YES   
*:     22189-31-7:O=S(=O)(c1ccc4c(c1)C(=CCCN2CCN(C)CC2)c3ccccc3S4)N(C)C                                                                                   :      8.5863:      3.7800:      4.2311:     -0.4511:      0.0014:    YES   
*:     22204-53-1:O=C(O)C(c1ccc2cc(OC)ccc2(c1))C                                                                                                          :      6.0369:      3.1800:      3.0287:      0.1513:      0.0005:    YES   
*:     22274-42-6:O(c1ccccc1)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl                                                                                                   :     13.1003:      6.3700:      6.3600:      0.0100:      0.0009:    YES   
*:     22275-34-9:O=C2NC(=O)C(c1ccccc1)C(=O)N2                                                                                                            :      0.0454:     -0.1700:      0.2030:     -0.3730:      0.0004:    YES   
*:     22371-32-0:O=C(NN)CCCCCC                                                                                                                           :      0.7980:      0.9700:      0.5580:      0.4120:      0.0002:    YES   
*:     22385-99-5:O=C(c1ccccc1)C(C)CN2CCCCC2                                                                                                              :      6.7298:      3.5100:      3.3556:      0.1544:      0.0004:    YES   
*:     22433-76-7:O=C(Nc1ccc2ncccc2(c1))C                                                                                                                 :      3.8698:      1.5500:      2.0067:     -0.4567:      0.0004:    YES   
*:     22609-88-7:O=C1OC(C(=O)C1)c2ccccc2                                                                                                                 :      2.5621:      1.4700:      1.3899:      0.0801:      0.0004:    YES   
*:     22639-24-3:O=C1C=C(OC(=C1(O))CC)C                                                                                                                  :      1.5067:      1.0700:      0.8922:      0.1778:      0.0003:    YES   
*:     22736-85-2:O=C(c1ccccc1)c2cccc(c2)NS(=O)(=O)C(F)F                                                                                                  :      6.0581:      2.8600:      3.0387:     -0.1787:      0.0006:    YES   
*:     22913-26-4:O=C(OC)c1ccsc1                                                                                                                          :      2.4886:      1.7600:      1.3553:      0.4047:      0.0003:    YES   
*:     23022-51-7:O=C(OCCOCCOCCO)c1ccccc1                                                                                                                 :      3.1739:      1.0900:      1.6785:     -0.5885:      0.0004:    YES   
*:     23099-85-6:n1nc(c3ccccc3(c1c2ccccc2))N(C)C                                                                                                         :      6.7031:      3.2200:      3.3429:     -0.1229:      0.0007:    YES   
*:     23135-22-0:O=C(ON=C(C(=O)N(C)C)SC)NC                                                                                                               :     -1.5048:     -0.4800:     -0.5281:      0.0481:      0.0003:    YES   
*:     23138-95-6:O=C(Nc1cccc(c1)CC)NC                                                                                                                    :      3.1376:      2.1000:      1.6614:      0.4386:      0.0004:    YES   
*:     23141-75-5:O=S(=O)(N)c1ccc2N=CNS(=O)(=O)c2(c1)                                                                                                     :     -2.4229:     -0.7000:     -0.9611:      0.2611:      0.0005:    YES   
*:     23141-80-2:O=S(=O)(N)c2cc1c(N=CNS1(=O)(=O))cc2C(F)(F)C(F)(F)F                                                                                      :      0.9688:      1.0500:      0.6385:      0.4115:      0.0006:    YES   
*:     23186-94-9:O=C1NC(=O)C(N1)(Cc2ccccc2)Cc3ccccc3                                                                                                     :      4.6214:      2.4600:      2.3612:      0.0988:      0.0008:    YES   
*:     23374-51-8:O=C(OCC)C(NC(=O)CCCCSc2ncnc1[nH]cnc12)C                                                                                                 :      2.5443:      1.5100:      1.3815:      0.1285:      0.0006:    YES   
*:     23401-43-6:O=C(OCC)C(NC(=O)CCCCSc2ncnc1[nH]cnc12)C(C)C                                                                                             :      3.9867:      1.8900:      2.0618:     -0.1718:      0.0006:    YES   
*:     23404-73-1:O=C(OCC)CC(NC(=O)CCCCSc2ncnc1[nH]cnc12)C(=O)OCC                                                                                         :      2.3046:      1.3300:      1.2685:      0.0615:      0.0007:    YES   
*:     23611-75-8:O=C(OC)c1nc(cnc1)Cl                                                                                                                     :      1.8080:      0.4700:      1.0343:     -0.5643:      0.0003:    YES   
*:     23690-13-3:O(c1ccc(c(OC)c1)CC(N)C)C                                                                                                                :      4.6405:      1.7500:      2.3702:     -0.6202:      0.0003:    YES   
*:     23694-81-7:OC(COc1cccc2[nH]c(cc12)C)CNC(C)C                                                                                                        :      5.3422:      2.3000:      2.7011:     -0.4011:      0.0005:    YES   
*:     23813-24-3:O=C(OC)c1nc(OC)cnc1                                                                                                                     :      0.2823:      0.6900:      0.3147:      0.3753:      0.0003:    YES   
*:     23898-89-7:O=C1C=C(N(N1c2nc(nc(OC)c2)C)C)C                                                                                                         :      0.7334:      0.7000:      0.5275:      0.1725:      0.0004:    YES   
*:     23898-95-5:O=C2C=C(N(c1nc(nc(OC)c1)C)N2C)C                                                                                                         :      0.7334:      0.3800:      0.5275:     -0.1475:      0.0004:    YES   
*:     23906-03-8:O=C1C=C(N(N1c2ncnc(OC)c2)C)C                                                                                                            :     -0.0901:      0.3000:      0.1391:      0.1609:      0.0004:    YES   
*:     23917-24-0:n1ccc(nc1n2nc(cc2(OC))C)OC                                                                                                              :      1.8839:      1.0100:      1.0701:     -0.0601:      0.0004:    YES   
*:     23976-66-1:OCCOc1c(cc(cc1Br)Br)Br                                                                                                                  :      7.1506:      3.4200:      3.5540:     -0.1340:      0.0005:    YES   
*:     24151-93-7:O=C(N1CCCCC1C)CSP(OCCC)(OCCC)=S                                                                                                         :      6.9213:      4.0400:      3.4459:      0.5941:      0.0004:    YES   
*:     24240-65-1:O=[N+]([O-])c2cnc(N=C1OCCN1CCO)s2                                                                                                       :     -0.6574:      0.4300:     -0.1284:      0.5584:      0.0005:    YES   
*:     24240-67-3:O=[N+]([O-])c2cnc(N=C1N(CCO)CCS1)s2                                                                                                     :      1.4430:      1.2800:      0.8622:      0.4178:      0.0006:    YES   
*:     24282-71-1:O=C(NCCC)c1oc2ccccc2(c1)                                                                                                                :      5.2529:      2.6500:      2.6590:     -0.0090:      0.0006:    YES   
*:     24331-75-7:O=C(OCC)C(=Cc1ccccc1C)C(=O)OCC                                                                                                          :      5.3089:      3.2200:      2.6854:      0.5346:      0.0005:    YES   
*:     24448-94-0:O=C1NC(=O)C(C(=O)N1)(C)C                                                                                                                :     -1.9829:     -0.4400:     -0.7536:      0.3136:      0.0003:    YES   
*:     24478-72-6:o2c1ccccc1c3c2c(c(c(c3Cl)Cl)Cl)Cl                                                                                                       :     11.2728:      6.1700:      5.4981:      0.6719:      0.0011:    YES   
*:     24493-78-5:O=P(Oc1ccc(cc1Cl)SC)(OCC)OCC                                                                                                            :      6.2758:      3.0500:      3.1414:     -0.0914:      0.0005:    YES   
*:     24568-14-7:O=C(OCC)c1ccc(cc1)NC(=O)C(F)(F)F                                                                                                        :      4.0985:      2.2500:      2.1146:      0.1354:      0.0005:    YES   
*:     24579-73-5:O=C(OCCC)NCCCN(C)C                                                                                                                      :      1.2224:      1.1200:      0.7581:      0.3619:      0.0002:    YES   
*:     24903-72-8:n1cnc(OCC)cc1                                                                                                                           :      1.7599:      0.9700:      1.0116:     -0.0416:      0.0002:    YES   
*:     25059-80-7:O=C(OCC)CN2C(=O)Sc1cccc(c12)Cl                                                                                                          :      4.1619:      2.5000:      2.1445:      0.3555:      0.0005:    YES   
*:     25277-05-8:O=C(N)Nc1ccc(OC)c(c1)Cl                                                                                                                 :      2.2128:      1.3700:      1.2252:      0.1448:      0.0004:    YES   
*:     25319-90-8:O=C(COc1ccc(cc1C)Cl)SCC                                                                                                                 :      7.1991:      4.0500:      3.5769:      0.4731:      0.0004:    YES   
*:     25444-83-1:N(C(NC23(CC1CC(CC(C1)C2)C3))=S)C                                                                                                        :      4.1393:      2.6700:      2.1338:      0.5362:      0.0005:    YES   
*:     25445-77-6:n1nscc1c2ccccc2                                                                                                                         :      4.1616:      2.4200:      2.1443:      0.2757:      0.0004:    YES   
*:     25569-80-6:c1ccc(c(c1)c2cccc(c2)Cl)Cl                                                                                                              :     10.3294:      5.0200:      5.0532:     -0.0332:      0.0006:    YES   
*:     25603-07-0:O=C2C(=Cc1oc(cc1)[N+](=O)[O-])SC(=O)N2C                                                                                                 :      2.1174:      1.7800:      1.1802:      0.5998:      0.0007:    YES   
*:     25603-08-1:O=C2C(=Cc1oc(cc1)[N+](=O)[O-])SC(=N)N2CC                                                                                                :      2.5264:      1.4400:      1.3731:      0.0669:      0.0007:    YES   
*:     25603-14-9:O=C2C(=Cc1oc(cc1)[N+](=O)[O-])SC(=O)N2CC=C                                                                                              :      3.0904:      2.2200:      1.6391:      0.5809:      0.0007:    YES   
*:     25612-07-1:N#Cc1ccc(cc1)NS(=O)(=O)c2ccc(N)cc2                                                                                                      :      4.1068:      1.8300:      2.1185:     -0.2885:      0.0007:    YES   
*:     25680-58-4:n1ccnc(c1OC)CC                                                                                                                          :      2.3788:      1.8000:      1.3035:      0.4965:      0.0002:    YES   
*:     25694-31-9:O=C2N=C(N(C)C)SC2(=Cc1oc(cc1)[N+](=O)[O-])                                                                                              :      2.7309:      1.1400:      1.4695:     -0.3295:      0.0007:    YES   
*:     25784-00-3:O=C(O)c1ccccc1(NCCO)                                                                                                                    :      1.7106:      1.3500:      0.9884:      0.3616:      0.0003:    YES   
*:     25800-28-6:O=C(OCCC)c1ccccc1Cl                                                                                                                     :      5.4978:      3.4500:      2.7745:      0.6755:      0.0004:    YES   
*:     25905-77-5:n2nc(NCCN1CCOCC1)c(cc2c3ccccc3)C                                                                                                        :      4.5464:      2.0300:      2.3258:     -0.2958:      0.0007:    YES   
*:     25953-19-9:O=C(O)C4=C(CSc1nnc(C)s1)CSC3N4(C(=O)C3(NC(=O)Cn2nnnc2))                                                                                 :     -1.5964:     -0.5800:     -0.5713:     -0.0087:      0.0012:    YES   
*:     26019-17-0:c1cc(CN(C)C)sc1                                                                                                                         :      4.3850:      1.6700:      2.2497:     -0.5797:      0.0003:    YES   
*:     26060-30-0:O=[N+]([O-])c1ccc(cc1)C(N)=S                                                                                                            :      3.9168:      1.7500:      2.0288:     -0.2788:      0.0004:    YES   
*:     26114-14-7:O=C(O)Cc1ccc(cc1)C(C)(C)CC                                                                                                              :      6.8416:      3.4800:      3.4082:      0.0718:      0.0004:    YES   
*:     26171-23-3:O=C(c1ccc(cc1)C)c2ccc(n2C)CC(=O)O                                                                                                       :      5.7629:      2.7900:      2.8995:     -0.1095:      0.0005:    YES   
*:     26455-31-2:O=[N+]([O-])c1ccc(OC(C)C)cc1                                                                                                            :      4.7519:      2.8000:      2.4227:      0.3773:      0.0004:    YES   
*:     26512-71-0:O(c1ccc(cc1Cl)SC)P(OCC)(OCC)=S                                                                                                          :      8.3762:      4.4000:      4.1320:      0.2680:      0.0005:    YES   
*:     26530-20-1:O=C1C=CSN1CCCCCCCC                                                                                                                      :      4.7009:      2.4500:      2.3987:      0.0513:      0.0003:    YES   
*:     26537-53-1:O=C(O)CC1=NNOC1(=O)                                                                                                                     :     -4.6478:     -1.6600:     -2.0104:      0.3504:      0.0002:    YES   
*:     26541-51-5:O=NN1CCSCC1                                                                                                                             :     -0.5949:      0.4000:     -0.0990:      0.4990:      0.0002:    YES   
*:     26556-23-0:O=C(Nc2cccc1nccnc12)C                                                                                                                   :      2.3371:      1.0600:      1.2838:     -0.2238:      0.0004:    YES   
*:     26707-54-0:O=P(Oc1c(cc(cc1Cl)SC)Cl)(OCC)OCC                                                                                                        :      7.6070:      3.7200:      3.7692:     -0.0492:      0.0006:    YES   
*:     26973-24-0:O=C(O)C4=C(CSc1nncs1)CSC3N4(C(=O)C3(NC(=O)Cn2nnnc2))                                                                                    :     -2.4198:     -0.6700:     -0.9596:      0.2896:      0.0012:    YES   
*:     27052-09-1:O=C2NC(c1ccccc1)S(=O)(=O)C2                                                                                                             :      1.5324:      0.8000:      0.9043:     -0.1043:      0.0004:    YES   
*:     27091-58-3:O=C(Nc1ccccc1)c2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])N3CC3                                                                                 :      3.6907:      2.2300:      1.9222:      0.3078:      0.0010:    YES   
*:     27147-69-9:O=S(=O)(c1ccc(N)cc1)c2ccccc2(N)                                                                                                         :      4.1363:      1.5600:      2.1324:     -0.5724:      0.0005:    YES   
*:     27153-17-9:O=CNc1cccc(OC)c1                                                                                                                        :      1.9052:      1.2500:      1.0801:      0.1699:      0.0003:    YES   
*:     27472-85-1:O=C2N=C(NCC)SC2(=Cc1oc(cc1)[N+](=O)[O-])                                                                                                :      2.5264:      1.1600:      1.3731:     -0.2131:      0.0007:    YES   
*:     27522-25-4:n1cncc(OCC)c1                                                                                                                           :      1.7599:      0.5600:      1.0116:     -0.4516:      0.0002:    YES   
*:     27564-47-2:O=C2NC(=O)SC2(=Cc1oc(cc1)[N+](=O)[O-])                                                                                                  :      1.4985:      0.6300:      0.8883:     -0.2583:      0.0007:    YES   
*:     27605-76-1:O=S2(=O)(N=C(OCC=C)c1ccccc12)                                                                                                           :      1.8864:      1.4000:      1.0713:      0.3287:      0.0005:    YES   
*:     27772-24-3:n1nc(OC)c(cc1)N(C)C                                                                                                                     :      1.5598:      0.9000:      0.9172:     -0.0172:      0.0002:    YES   
*:     28026-77-9:O=C(Nc1ccc(O)c(c1)CC)C                                                                                                                  :      3.5521:      1.3100:      1.8569:     -0.5469:      0.0003:    YES   
*:     28076-73-5:O(c1ccc(cc1Cl)Cl)c2ccc(cc2Cl)Cl                                                                                                         :     11.5647:      5.9500:      5.6358:      0.3142:      0.0008:    YES   
*:     28354-25-8:N#CCNc1ccccc1(OC)                                                                                                                       :      3.1587:      1.3000:      1.6713:     -0.3713:      0.0004:    YES   
*:     28419-69-4:O(c1ccccc1)c2c(cccc2Cl)Cl                                                                                                               :      9.1069:      4.6400:      4.4766:      0.1634:      0.0006:    YES   
*:     28610-09-5:O=C(OCCC)CNC(=O)CCCCSc2ncnc1[nH]cnc12                                                                                                   :      2.3398:      1.3700:      1.2851:      0.0849:      0.0006:    YES   
*:     28783-31-5:O=[N+]([O-])C=Cc1ccsc1                                                                                                                  :      3.8323:      1.9400:      1.9890:     -0.0490:      0.0005:    YES   
*:     28856-77-1:n1cccc(c1)Sc2ccccc2                                                                                                                     :      7.2168:      3.1500:      3.5852:     -0.4352:      0.0004:    YES   
*:     29027-76-7:O=C(c1ccc(cc1)C)N(N)c2ccccc2                                                                                                            :      5.5749:      3.0000:      2.8108:      0.1892:      0.0005:    YES   
*:     29366-71-0:O=[N+]([O-])c2ccccc2(c1nc(nc(n1)N)N)                                                                                                    :      1.1475:      0.4900:      0.7228:     -0.2328:      0.0005:    YES   
*:     29442-58-8:O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))[N+](=O)[O-])COC                                                                                       :      4.3380:      2.0500:      2.2275:     -0.1775:      0.0009:    YES   
*:     29442-59-9:O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2))Cl)COC                                                                                                 :      5.9525:      2.8600:      2.9890:     -0.1290:      0.0009:    YES   
*:     29529-66-6:O=C2N(c1cccc(OC)c1)CCN2CCN(C)C                                                                                                          :      2.8412:      1.7600:      1.5216:      0.2384:      0.0005:    YES   
*:     29726-60-1:c1ccc2c(c1)CNC(C)C2                                                                                                                     :      4.9181:      1.9300:      2.5011:     -0.5711:      0.0003:    YES   
*:     29736-20-7:O=C(Oc1ccc(cc1)C)CNC(=O)c2ccccc2                                                                                                        :      5.7398:      2.8300:      2.8886:     -0.0586:      0.0006:    YES   
*:     29973-13-5:O=C(Oc1ccccc1CSCC)NC                                                                                                                    :      4.6399:      2.0400:      2.3699:     -0.3299:      0.0004:    YES   
*:     30508-25-9:n1c(nc(nc1N)c2ccccc2C)N                                                                                                                 :      2.0498:      1.2600:      1.1483:      0.1117:      0.0004:    YES   
*:     30530-48-4:n1c(nc(nc1N)c2ccccc2Br)N                                                                                                                :      2.6135:      1.2600:      1.4142:     -0.1542:      0.0005:    YES   
*:     30826-88-1:C1(N(CCC)CCCN1CCC)=S                                                                                                                    :      4.5459:      2.8300:      2.3255:      0.5045:      0.0003:    YES   
*:     30961-36-5:O=S(=O)(Nc1ncc(cc1)Cl)c2ccc(N)cc2                                                                                                       :      3.9347:      1.8200:      2.0373:     -0.2173:      0.0006:    YES   
*:     30961-43-4:O=S(=O)(Nc1ncc(cc1Br)C)c2ccc(N)cc2                                                                                                      :      4.6096:      1.7900:      2.3556:     -0.5656:      0.0006:    YES   
*:     31052-79-6:O=[N+]([O-])c2cnc(N=C1N(C)CCN1C)s2                                                                                                      :      0.3551:      0.9500:      0.3491:      0.6009:      0.0005:    YES   
*:     31363-85-6:O=S2(=O)(NC(=Nc1c(cccc12)Cl)C)                                                                                                          :      2.0345:      0.7200:      1.1411:     -0.4211:      0.0005:    YES   
*:     31363-88-9:O=S2(=O)(NC(=Nc1cc(ccc12)C)C)                                                                                                           :      1.5268:      0.7400:      0.9017:     -0.1617:      0.0004:    YES   
*:     31363-89-0:O=S2(=O)(NC(=Nc1ccc(cc12)C)C)                                                                                                           :      1.5268:      0.8100:      0.9017:     -0.0917:      0.0004:    YES   
*:     31365-75-0:O=[N+]([O-])c1cc2N=C(NS(=O)(=O)c2(cc1Cl))C                                                                                              :      1.5467:      1.4200:      0.9110:      0.5090:      0.0007:    YES   
*:     31365-88-5:O=S2(=O)(NC(=Nc1c(cccc12)C)C)                                                                                                           :      1.5268:      0.5200:      0.9017:     -0.3817:      0.0004:    YES   
*:     31401-45-3:n1cnc(cc1)N(C)C                                                                                                                         :      1.7543:      0.5800:      1.0090:     -0.4290:      0.0002:    YES   
*:     31401-46-4:n1cncc(c1)N(C)C                                                                                                                         :      1.7543:      0.4600:      1.0090:     -0.5490:      0.0002:    YES   
*:     31458-33-0:n1cncc(OC)c1                                                                                                                            :      1.1409:      0.0700:      0.7197:     -0.6497:      0.0002:    YES   
*:     31508-00-6:c1cc(c(cc1c2cc(c(cc2Cl)Cl)Cl)Cl)Cl                                                                                                      :     13.9139:      7.1200:      6.7437:      0.3763:      0.0008:    YES   
*:     31822-03-4:O=C(NN)c1ccccc1I                                                                                                                        :      1.4669:      0.4700:      0.8734:     -0.4034:      0.0005:    YES   
*:     31828-71-4:O(c1c(cccc1C)C)CC(N)C                                                                                                                   :      5.4541:      2.1500:      2.7539:     -0.6039:      0.0003:    YES   
*:     31876-68-3:O=[N+]([O-])c1ncn(c1(OC))C                                                                                                              :      0.7763:      0.1900:      0.5477:     -0.3577:      0.0003:    YES   
*:     31991-99-8:O=C2C(=C(N(C(=O)N2(c1ccccc1))C)C)N(CC)CC                                                                                                :      4.1626:      2.1100:      2.1448:     -0.0348:      0.0006:    YES   
*:     32092-14-1:O=C(OCC)C1=CN=C2N(C1(=O))C(C)CCC2                                                                                                       :      0.7353:      0.6200:      0.5284:      0.0916:      0.0004:    YES   
*:     32094-40-9:O=C(NS(=O)(=O)N)Cc1ccccc1                                                                                                               :      0.4160:      0.3100:      0.3778:     -0.0678:      0.0004:    YES   
*:     32111-28-7:n1ccnc(c1)NC                                                                                                                            :      0.9309:      0.5600:      0.6206:     -0.0606:      0.0002:    YES   
*:     32150-38-2:O=C2C(=C(N(c1ccccc1)C(=O)N2C)C)N(CC)CC                                                                                                  :      3.9581:      2.1900:      2.0484:      0.1416:      0.0006:    YES   
*:     32150-60-0:O=C1C(=C(N(C(=O)N1CC=C)c2ccccc2)C)N(C)C                                                                                                 :      3.6932:      1.9800:      1.9234:      0.0566:      0.0006:    YES   
*:     32150-73-5:O=C2C(=C(N(C(=O)N2(c1ccccc1))C)C)N3CCCC3                                                                                                :      2.4308:      2.2600:      1.3280:      0.9320:      0.0007:    YES   
*:     32156-26-6:O(c1cc(c(OC)cc1CC(N)C)Br)C                                                                                                              :      5.8232:      2.5800:      2.9279:     -0.3479:      0.0004:    YES   
*:     32324-41-7:O=C(NCC)NS(=O)(=O)c1ccccc1                                                                                                              :      1.0349:      0.9000:      0.6697:      0.2303:      0.0004:    YES   
*:     32324-42-8:O=C(NS(=O)(=O)c1ccccc1)N(C)C                                                                                                            :      1.2394:      0.2800:      0.7661:     -0.4861:      0.0004:    YES   
*:     32551-33-0:O=C(N)c1nonc1C                                                                                                                          :     -0.9162:      0.3100:     -0.2505:      0.5605:      0.0003:    YES   
*:     32598-11-1:c1cc(c(cc1c2cc(ccc2Cl)Cl)Cl)Cl                                                                                                          :     12.5828:      6.2300:      6.1159:      0.1141:      0.0008:    YES   
*:     32598-13-3:c1cc(c(cc1c2ccc(c(c2)Cl)Cl)Cl)Cl                                                                                                        :     12.7872:      6.6300:      6.2124:      0.4176:      0.0008:    YES   
*:     32620-72-7:O=C(OCN1C(=O)CCC1(=O))c2ccccc2(OC(=O)C)                                                                                                 :      0.8392:      0.5000:      0.5774:     -0.0774:      0.0006:    YES   
*:     32669-06-0:O(CCCl)C(c1ccccc1)c2ccccc2                                                                                                              :      9.8371:      4.3800:      4.8210:     -0.4410:      0.0006:    YES   
*:     32692-19-6:O=[N+]([O-])c1ccc2NCCc2(c1)                                                                                                             :      2.9878:      2.0700:      1.5907:      0.4793:      0.0004:    YES   
*:     32723-67-4:O=Cc1ccc(OC)c(c1)C                                                                                                                      :      3.9567:      2.2300:      2.0477:      0.1823:      0.0003:    YES   
*:     32737-14-7:n1ccnc(c1OCC)C                                                                                                                          :      2.3788:      1.8200:      1.3035:      0.5165:      0.0002:    YES   
*:     32745-69-0:O=C(Nc1ccc(cc1)C(C)(C)C)N(C)C                                                                                                           :      5.6080:      3.1000:      2.8264:      0.2736:      0.0004:    YES   
*:     32783-20-3:O(C(=C)C)Cc1ccccc1                                                                                                                      :      5.5937:      2.4100:      2.8197:     -0.4097:      0.0003:    YES   
*:     32830-01-6:O=C1N=C(N)C=CN1C3OC2COC3(C2(O))                                                                                                         :     -4.8346:     -1.6400:     -2.0985:      0.4585:      0.0005:    YES   
*:     32857-62-8:O=C(O)Cc1ccc(cc1)C(F)(F)F                                                                                                               :      5.1672:      2.4500:      2.6186:     -0.1686:      0.0004:    YES   
*:     32924-66-6:O=C(O)C4=C(CSc1nnnn1C)CSC3N4(C(=O)C3(NC(=O)Cc2cccs2))                                                                                   :      0.8556:      0.0000:      0.5851:     -0.5851:      0.0013:    YES   
*:     33146-45-1:c1ccc(cc1)c2c(cccc2Cl)Cl                                                                                                                :     10.1250:      4.9800:      4.9568:      0.0232:      0.0006:    YES   
*:     33225-17-1:O=C(N)c1cccc(c1)N(C)C                                                                                                                   :      2.7231:      0.9500:      1.4659:     -0.5159:      0.0003:    YES   
*:     33228-44-3:Nc1ccc(cc1)CCCCC                                                                                                                        :      6.0631:      3.3900:      3.0411:      0.3489:      0.0003:    YES   
*:     33284-50-3:c1ccc(cc1)c2ccc(cc2Cl)Cl                                                                                                                :     10.1250:      5.1600:      4.9568:      0.2032:      0.0006:    YES   
*:     33284-53-6:c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl                                                                                                        :     12.7872:      6.4100:      6.2124:      0.1976:      0.0008:    YES   
*:     33332-29-5:n1cc(ncc1N)Cl                                                                                                                           :      1.4386:      0.6700:      0.8601:     -0.1901:      0.0003:    YES   
*:     33376-25-9:O=C1NC(=O)C(C(=O)N1)(CC)CCC                                                                                                             :     -0.1260:      0.6600:      0.1222:      0.5378:      0.0003:    YES   
*:     33484-38-7:O=C(OC)C1=CN=C2N(C1(=O))C(C)CCC2                                                                                                        :      0.1163:      0.1600:      0.2365:     -0.0765:      0.0004:    YES   
*:     33607-91-9:O=C(O)C1Oc2ccc(cc2(C(=O)C1))Cl                                                                                                          :      3.0796:      1.7700:      1.6340:      0.1360:      0.0005:    YES   
*:     33721-54-9:O=C(Nc1cc(ccc1(OC))[N+](=O)[O-])C                                                                                                       :      2.4453:      1.6000:      1.3348:      0.2652:      0.0005:    YES   
*:     33809-77-7:O=C(N)c1ccccc1(NC(=O)C)                                                                                                                 :      1.4401:      0.3200:      0.8608:     -0.5408:      0.0004:    YES   
*:     33873-09-5:Fc1nc(F)cnc1                                                                                                                            :      2.0743:      0.7400:      1.1599:     -0.4199:      0.0002:    YES   
*:     34123-59-6:O=C(Nc1ccc(cc1)C(C)C)N(C)C                                                                                                              :      4.7845:      2.8700:      2.4381:      0.4319:      0.0004:    YES   
*:     34197-26-7:O=[N+]([O-])C(C)C(c1ccc(OC)cc1)c2ccc(OC)cc2                                                                                             :      8.8515:      3.8700:      4.3562:     -0.4862:      0.0007:    YES   
*:     34213-80-4:OCC2OC(Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(O)C(O)C2(O)                                                                                      :      7.8634:      2.7300:      3.8902:     -1.1602:      0.0006:    YES   
*:     34251-46-2:O=C(N(C(C)C)C(C)C)Cc1ccccc1                                                                                                             :      7.2505:      3.1000:      3.6011:     -0.5011:      0.0004:    YES   
*:     34253-01-5:O=C(OC)c1cncnc1                                                                                                                         :      0.4769:      0.0300:      0.4065:     -0.3765:      0.0002:    YES   
*:     34385-94-9:O=C(O)C2Oc1ccc(cc1C2)Cl                                                                                                                 :      3.3347:      2.1100:      1.7543:      0.3557:      0.0004:    YES   
*:     34392-61-5:O=S(=O)(Nc1ccc(cc1)N(C)C)c2ccc(N)cc2                                                                                                    :      4.3506:      1.5700:      2.2335:     -0.6635:      0.0006:    YES   
*:     34392-82-0:O=S(=O)(Nc1cnc(cc1)Cl)c2ccc(N)cc2                                                                                                       :      3.9347:      2.2400:      2.0373:      0.2027:      0.0006:    YES   
*:     34622-58-7:O=C(N(CC)CC)SCc1ccccc1Cl                                                                                                                :      7.6081:      3.4300:      3.7697:     -0.3397:      0.0005:    YES   
*:     34661-75-1:O=C3C=C(NCCCN2CCN(c1ccccc1(OC))CC2)N(C(=O)N3C)C                                                                                         :      1.4324:      1.6000:      0.8572:      0.7428:      0.0008:    YES   
*:     34675-53-1:O=C(OC)n2c(nc1ccccc12)c3ncsc3                                                                                                           :      2.7525:      2.0500:      1.4797:      0.5703:      0.0007:    YES   
*:     34835-05-7:O=C(O)CC[Se]Cc1ccc(cc1)[N+](=O)[O-]                                                                                                     :      4.0878:      1.6300:      2.1095:     -0.4795:      1.0005:          No
*:     34883-39-1:c1ccc(cc1)c2cc(ccc2Cl)Cl                                                                                                                :     10.1250:      5.1000:      4.9568:      0.1432:      0.0006:    YES   
*:     34883-41-5:c1ccc(cc1)c2cc(cc(c2)Cl)Cl                                                                                                              :     10.3294:      5.4100:      5.0532:      0.3568:      0.0006:    YES   
*:     34883-43-7:c1ccc(c(c1)c2ccc(cc2)Cl)Cl                                                                                                              :     10.3294:      5.0900:      5.0532:      0.0368:      0.0006:    YES   
*:     34919-98-7:O=C(NC)COc1ccccc1(OCC(O)CNC(C)(C)C)                                                                                                     :      4.4107:      1.3600:      2.2618:     -0.9018:      0.0005:    YES   
*:     34932-78-0:O=C1N(c3ccc(cc3(C(=NC1)c2ccccc2(F)))I)C                                                                                                 :      6.0873:      3.1400:      3.0525:      0.0875:      0.0010:    YES   
*:     34933-71-6:Fc1ccc(cc1)SCCCN3CCC(O)(c2ccc(O)cc2)CC3                                                                                                 :      9.5858:      4.1700:      4.7025:     -0.5325:      0.0008:    YES   
*:     35065-27-1:c2c(c1cc(c(cc1Cl)Cl)Cl)c(cc(c2Cl)Cl)Cl                                                                                                  :     15.2451:      7.7500:      7.3715:      0.3785:      0.0009:    YES   
*:     35065-28-2:c1cc(c(c(c1c2cc(c(cc2Cl)Cl)Cl)Cl)Cl)Cl                                                                                                  :     15.2451:      7.4400:      7.3715:      0.0685:      0.0009:    YES   
*:     35207-08-0:O=C(N)NS(=O)(=O)c1ccccc1                                                                                                                :     -0.2030:      0.2800:      0.0859:      0.1941:      0.0004:    YES   
*:     35367-40-9:O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(F)cc2                                                                                                   :      5.5023:      3.2000:      2.7766:      0.4234:      0.0006:    YES   
*:     35480-26-3:O=C(OCc1cccc(OC)c1)C                                                                                                                    :      3.5576:      2.0200:      1.8595:      0.1605:      0.0003:    YES   
*:     35580-76-8:O=C(NN)Nc1ccccc1Cl                                                                                                                      :      0.9748:      0.4500:      0.6413:     -0.1913:      0.0004:    YES   
*:     35687-42-4:O=[N+]([O-])c1[nH]c(nc1(OC))C                                                                                                           :      0.4026:      0.2100:      0.3715:     -0.1615:      0.0004:    YES   
*:     35694-04-3:c2c(c1cc(cc(c1Cl)Cl)Cl)c(c(cc2Cl)Cl)Cl                                                                                                  :     15.2451:      7.0700:      7.3715:     -0.3015:      0.0009:    YES   
*:     35704-19-9:N#Cc1ccc(cc1)NC(=O)C                                                                                                                    :      3.0982:      1.3700:      1.6428:     -0.2728:      0.0004:    YES   
*:     35763-43-0:O=C(Nc1cccc(c1)[N+](=O)[O-])CN2CCCCC2                                                                                                   :      3.7760:      2.5900:      1.9624:      0.6276:      0.0006:    YES   
*:     35975-00-9:O=[N+]([O-])c2ccc1ncccc1c2(N)                                                                                                           :      3.2225:      1.6100:      1.7014:     -0.0914:      0.0005:    YES   
*:     36070-86-7:O=C(N)c1nc(OC)cnc1                                                                                                                      :     -0.5467:      0.1300:     -0.0763:      0.2063:      0.0003:    YES   
*:     36164-42-8:O=C(Nc1ccc2cccnc2(c1))C                                                                                                                 :      3.8698:      1.5500:      2.0067:     -0.4567:      0.0004:    YES   
*:     36330-85-5:O=C(O)CCC(=O)c1ccc(cc1)c2ccccc2                                                                                                         :      6.9679:      3.2000:      3.4678:     -0.2678:      0.0006:    YES   
*:     36405-75-1:O=C(N1CCCCC1)COc2ccccc2                                                                                                                 :      4.2694:      1.8100:      2.1951:     -0.3851:      0.0004:    YES   
*:     36505-84-7:O=C1N(C(=O)CC2(C1)(CCCC2))CCCCN4CCN(c3ncccn3)CC4                                                                                        :      3.7471:      2.6300:      1.9488:      0.6812:      0.0012:    YES   
*:     36627-56-2:O=C(Nc1cc(cc(c1)C)C)N(C)C                                                                                                               :      4.1655:      1.9000:      2.1462:     -0.2462:      0.0004:    YES   
*:     36756-79-3:O=C(N(C(C)CC)C(C)CC)SCc1ccccc1                                                                                                          :      9.3662:      4.4000:      4.5989:     -0.1989:      0.0005:    YES   
*:     36791-04-5:O=C(N)c1ncn(n1)C2OC(CO)C(O)C2(O)                                                                                                        :     -3.2706:     -1.8500:     -1.3609:     -0.4891:      0.0003:    YES   
*:     37080-10-7:O=C(C=Cc1ccc(OCC)cc1)C                                                                                                                  :      5.5486:      2.7300:      2.7985:     -0.0685:      0.0004:    YES   
*:     37148-07-5:O=[N+]([O-])c1ccc2N=C(NS(=O)(=O)c2(c1))C                                                                                                :      0.4200:      0.6500:      0.3797:      0.2703:      0.0006:    YES   
*:     37148-09-7:O=C(Nc1cc2N=C(NS(=O)(=O)c2(cc1Cl))C)C                                                                                                   :      0.9659:      0.5300:      0.6371:     -0.1071:      0.0006:    YES   
*:     37148-13-3:O=S2(=O)(NC(=Nc1c(cc(cc12)Cl)I)C)                                                                                                       :      2.6297:      1.8100:      1.4218:      0.3882:      0.0007:    YES   
*:     37148-19-9:O=S2(=O)(NC(=Nc1cc(ccc12)Cl)CCC)                                                                                                        :      3.2725:      2.0400:      1.7250:      0.3150:      0.0005:    YES   
*:     37148-20-2:O=S2(=O)(NC(=Nc1cc(ccc12)Cl)C(C)C)                                                                                                      :      3.4770:      2.0000:      1.8214:      0.1786:      0.0005:    YES   
*:     37148-22-4:O=S2(=O)(NC(=Nc1ccc(cc12)Cl)C(C)CC)                                                                                                     :      4.0959:      2.4700:      2.1133:      0.3567:      0.0005:    YES   
*:     37148-24-6:O=S2(=O)(NC(=Nc1ccc(cc12)Cl)C3CCC3)                                                                                                     :      2.3641:      2.2400:      1.2966:      0.9434:      0.0007:    YES   
*:     37157-59-8:O=S2(=O)(NC(=Nc1cc(ccc12)Cl)C=CC)                                                                                                       :      3.0075:      1.9600:      1.6000:      0.3600:      0.0006:    YES   
*:     37157-79-2:O=[N+]([O-])c2cc(cc1c2(N=C(NS1(=O)(=O))C))Cl                                                                                            :      1.7512:      0.8500:      1.0075:     -0.1575:      0.0007:    YES   
*:     37157-88-3:O=S2(=O)(NC(=Nc1ccccc12)C3CCCCC3)                                                                                                       :      2.2708:      2.2000:      1.2526:      0.9474:      0.0007:    YES   
*:     37157-89-4:O=S2(=O)(NC(=Nc1ccccc12)C3=CCCC3)                                                                                                       :      1.3869:      1.6900:      0.8357:      0.8543:      0.0007:    YES   
*:     37157-90-7:O=S2(=O)(NC(=Nc1ccccc12)C3CC=CC3)                                                                                                       :      1.3869:      1.5300:      0.8357:      0.6943:      0.0007:    YES   
*:     37157-91-8:O=S2(=O)(NC(=Nc1ccccc12)C3CC=CCC3)                                                                                                      :      2.0059:      2.0500:      1.1276:      0.9224:      0.0007:    YES   
*:     37157-95-2:O=S2(=O)(NC(=Nc1ccccc12)c3cccs3)                                                                                                        :      2.1137:      1.6800:      1.1785:      0.5015:      0.0008:    YES   
*:     37157-96-3:O=S2(=O)(NC(=Nc1ccccc12)c3occc3)                                                                                                        :      1.5754:      1.0600:      0.9246:      0.1354:      0.0008:    YES   
*:     37163-41-0:O=C(Nc1ccc(F)cc1)CN2CCCCC2                                                                                                              :      4.5310:      2.7000:      2.3185:      0.3815:      0.0004:    YES   
*:     37680-66-3:c1ccc(c(c1)c2ccc(cc2Cl)Cl)Cl                                                                                                            :     11.4561:      5.7600:      5.5846:      0.1754:      0.0007:    YES   
*:     37813-54-0:n1nc(ccc1SC)SC                                                                                                                          :      4.5336:      1.8500:      2.3198:     -0.4698:      0.0002:    YES   
*:     37865-86-4:O(c1ccc2cc[nH]c2(c1))CC                                                                                                                 :      4.2890:      2.5300:      2.2044:      0.3256:      0.0004:    YES   
*:     37895-44-6:O=C(N)c1no[n+]([O-])c1C                                                                                                                 :      1.0958:      0.0300:      0.6984:     -0.6684:      0.0008:    YES   
*:     37989-04-1:n1ccccc1c2nc(N)c3ccccc3(c2)                                                                                                             :      5.2607:      2.7400:      2.6627:      0.0773:      0.0007:    YES   
*:     38103-61-6:O=C(N)c2ccc(OCCNCC(O)COc1ccccc1C)cc2                                                                                                    :      5.6155:      2.2200:      2.8300:     -0.6100:      0.0006:    YES   
*:     38196-44-0:O=C1C=CC3(C(=C1)CCC2C4CC(C)C(OC(=O)CCCC)(C(=O)COC(=O)CCCC)C4(C)(CC(O)C23(F)))(C)                                                        :     10.9238:      5.2600:      5.3335:     -0.0735:      0.0015:    YES   
*:     38212-33-8:c1cc(ccc1N2CCNCC2)Cl                                                                                                                    :      4.6122:      2.0100:      2.3568:     -0.3468:      0.0004:    YES   
*:     38367-20-3:O=C(Nc1cccc(c1)C)CN2CCCCC2                                                                                                              :      4.8828:      2.9700:      2.4844:      0.4856:      0.0004:    YES   
*:     38367-23-6:O=C(Nc1ccccc1Cl)CN2CCCCC2                                                                                                               :      5.1860:      2.7600:      2.6274:      0.1326:      0.0005:    YES   
*:     38379-99-6:c1cc(c(cc1Cl)c2c(ccc(c2Cl)Cl)Cl)Cl                                                                                                      :     13.9139:      6.5500:      6.7437:     -0.1937:      0.0008:    YES   
*:     38380-01-7:c1cc(cc(c1c2cc(c(cc2Cl)Cl)Cl)Cl)Cl                                                                                                      :     13.9139:      7.2100:      6.7437:      0.4663:      0.0008:    YES   
*:     38380-02-8:c1cc(c(c(c1c2cc(ccc2Cl)Cl)Cl)Cl)Cl                                                                                                      :     13.9139:      6.8500:      6.7437:      0.1063:      0.0008:    YES   
*:     38380-05-1:c1cc(c(c(c1c2c(ccc(c2Cl)Cl)Cl)Cl)Cl)Cl                                                                                                  :     15.2451:      7.0400:      7.3715:     -0.3315:      0.0009:    YES   
*:     38380-08-4:c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl                                                                                                  :     15.2451:      7.6000:      7.3715:      0.2285:      0.0009:    YES   
*:     38444-77-8:c2cc(c(c1ccc(cc1)Cl)c(c2)Cl)Cl                                                                                                          :     11.6606:      5.7500:      5.6810:      0.0690:      0.0007:    YES   
*:     38444-81-4:c1cc(cc(c1)Cl)c2cc(ccc2Cl)Cl                                                                                                            :     11.4561:      5.7600:      5.5846:      0.1754:      0.0007:    YES   
*:     38444-85-8:c2cc(c1ccc(cc1)Cl)c(c(c2)Cl)Cl                                                                                                          :     11.6606:      5.4200:      5.6810:     -0.2610:      0.0007:    YES   
*:     38444-87-0:c1cc(cc(c1)Cl)c2cc(cc(c2)Cl)Cl                                                                                                          :     11.6606:      5.8100:      5.6810:      0.1290:      0.0007:    YES   
*:     38444-93-8:c2cc(c1cccc(c1Cl)Cl)c(c(c2)Cl)Cl                                                                                                        :     12.7872:      6.1800:      6.2124:     -0.0324:      0.0008:    YES   
*:     38604-70-5:O=C(N(Nc1ccccc1)C)C                                                                                                                     :      2.5186:      1.3100:      1.3694:     -0.0594:      0.0003:    YES   
*:     38696-40-1:C1=C(C(=S)SS1)CCC                                                                                                                       :      6.0169:      3.1800:      3.0193:      0.1607:      0.0002:    YES   
*:     38727-55-8:O=C(OCC)CN(C(=O)CCl)c1c(cccc1CC)CC                                                                                                      :      7.3140:      3.6000:      3.6311:     -0.0311:      0.0006:    YES   
*:     38941-33-2:N(=C1NCCN1)c2c(cc(cc2Br)Br)Br                                                                                                           :      5.3303:      2.7500:      2.6955:      0.0545:      0.0006:    YES   
*:     39000-84-5:O=C(Nc1c(cccc1C)C)C(N(CC)CC)C                                                                                                           :      6.6414:      2.7300:      3.3138:     -0.5838:      0.0004:    YES   
*:     39001-02-0:o1c3c(c2c1c(c(c(c2Cl)Cl)Cl)Cl)c(c(c(c3Cl)Cl)Cl)Cl                                                                                       :     16.5974:      8.6000:      8.0094:      0.5906:      0.0014:    YES   
*:     39080-46-1:O=C1C(=CN=C2C=CC=C(N12)C)C                                                                                                              :      0.8595:      1.2600:      0.5870:      0.6730:      0.0004:    YES   
*:     39080-62-1:O=C(OCC)C1=CNC2N(C1(=O))CCCC2                                                                                                           :      0.1768:      0.5700:      0.2650:      0.3050:      0.0004:    YES   
*:     39115-96-3:O=C(NN)c1cccc(c1)Br                                                                                                                     :      2.4633:      1.2600:      1.3434:     -0.0834:      0.0004:    YES   
*:     39170-83-7:OC1C(C)CCCC1(C)                                                                                                                         :      4.1332:      2.2800:      2.1309:      0.1491:      0.0002:    YES   
*:     39190-67-5:N(CCC)C(C)CC                                                                                                                            :      3.5136:      1.9100:      1.8387:      0.0713:      0.0001:    YES   
*:     39512-51-1:c1ccc(c(c1)N2CCNCC2)C                                                                                                                   :      4.3090:      2.1400:      2.2138:     -0.0738:      0.0003:    YES   
*:     39635-34-2:c1c(cc(c(c1Cl)Cl)Cl)c2cc(cc(c2Cl)Cl)Cl                                                                                                  :     15.2451:      7.4700:      7.3715:      0.0985:      0.0009:    YES   
*:     39807-15-3:O=C1OC(=NN1c2cc(OCC#C)c(cc2Cl)Cl)C(C)(C)C                                                                                               :      6.6471:      3.9500:      3.3165:      0.6335:      0.0008:    YES   
*:     39824-11-8:OCC1OC(OCCCCCC)C(O)C(O)C1(O)                                                                                                            :      1.9278:      0.1600:      1.0908:     -0.9308:      0.0003:    YES   
*:     39835-28-4:O=[N+]([O-])c1ccc2oncc2(c1)                                                                                                             :      3.2676:      1.4600:      1.7227:     -0.2627:      0.0006:    YES   
*:     39856-64-9:O=C(OCc1coc(c1)Cc2ccccc2)C                                                                                                              :      6.8634:      3.2400:      3.4185:     -0.1785:      0.0006:    YES   
*:     39880-77-8:O=C(NC)c1cccs1                                                                                                                          :      2.2786:      0.8400:      1.2562:     -0.4162:      0.0003:    YES   
*:     39928-74-0:O=Cc1cnc(n1C)[N+](=O)[O-]                                                                                                               :      0.3068:     -0.1000:      0.3263:     -0.4263:      0.0004:    YES   
*:     39965-42-9:O=C(C=Cc1oc(cc1)[N+](=O)[O-])NC(C)(C)C                                                                                                  :      4.6957:      2.3300:      2.3962:     -0.0662:      0.0007:    YES   
*:     40027-73-4:O=C(NC(CO)C(O)c1ccc(cc1)[N+](=O)[O-])CI                                                                                                 :      3.2603:      1.0300:      1.7192:     -0.6892:      0.0008:    YES   
*:     40186-72-9:c2c(c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl                                                                                      :     19.2385:      9.1400:      9.2549:     -0.1149:      0.0012:    YES   
*:     40228-90-8:O=C(O)CCCCCCc1ccccc1                                                                                                                    :      6.2281:      3.6300:      3.1189:      0.5111:      0.0004:    YES   
*:     40256-75-5:O=C(NCCN(CC)CC)c1cc(ccc1(OC))Cl                                                                                                         :      6.1310:      3.1100:      3.0731:      0.0369:      0.0005:    YES   
*:     40262-54-2:O=C(OC)c1nc(cnc1)N(C)C                                                                                                                  :      0.8957:      0.9000:      0.6040:      0.2960:      0.0003:    YES   
*:     40262-55-3:O=C(N)c1nc(cnc1)N(C)C                                                                                                                   :      0.0667:      0.3800:      0.2131:      0.1669:      0.0003:    YES   
*:     40297-47-0:O=C(Nc1cccc(OC)c1)CN2CCCCC2                                                                                                             :      3.8648:      2.7100:      2.0043:      0.7057:      0.0005:    YES   
*:     40361-79-3:O=C(OC)c1cnc(n1C)[N+](=O)[O-]                                                                                                           :      0.1122:      0.5100:      0.2345:      0.2755:      0.0004:    YES   
*:     40673-68-5:O=C(c1ccccc1(NCCO))C                                                                                                                    :      3.3476:      1.5900:      1.7604:     -0.1704:      0.0003:    YES   
*:     40725-71-1:O=P(N(C)C)(N(C)C)N1CCCC1                                                                                                                :      1.5013:      0.8200:      0.8896:     -0.0696:      0.0003:    YES   
*:     40861-87-8:O=C1C=C(OC(=C1(O))CCC)C                                                                                                                 :      2.1256:      1.4000:      1.1841:      0.2159:      0.0003:    YES   
*:     40929-50-8:O=C(OCC)c1cncnc1                                                                                                                        :      1.0958:      0.5200:      0.6984:     -0.1784:      0.0003:    YES   
*:     41107-56-6:O=C1C=CN(C(=O)N1)C2OC(CO)C(F)C2                                                                                                         :     -1.6075:     -0.4900:     -0.5765:      0.0865:      0.0004:    YES   
*:     41110-39-8:O=C(OCC)c1nc(cnc1)C                                                                                                                     :      1.9193:      0.5100:      1.0868:     -0.5768:      0.0003:    YES   
*:     41198-08-7:O=P(Oc1ccc(cc1Cl)Br)(OCC)SCCC                                                                                                           :      8.4765:      4.6800:      4.1793:      0.5007:      0.0006:    YES   
*:     41229-10-1:n1cnc(c2ccccc12)N3CCCCC3                                                                                                                :      3.9497:      2.9200:      2.0444:      0.8756:      0.0006:    YES   
*:     41394-05-2:O=C1C(=NN=C(N1(N))C)c2ccccc2                                                                                                            :     -0.3746:      0.8300:      0.0049:      0.8251:      0.0004:    YES   
*:     41410-39-3:N#CNC(=N)Nc1ccccc1                                                                                                                      :      0.8367:      1.0500:      0.5762:      0.4738:      0.0004:    YES   
*:     41451-75-6:O=C(OC3C(=O)OC2CC1C(=C(O)C(=O)CC1(C)C5C(O)C(O)C4(OCC25(C34))(C(=O)OC))C)C=C(C)C(C)C                                                     :      3.9713:      1.6600:      2.0546:     -0.3946:      0.0020:    YES   
*:     41464-39-5:c2cc(c1cc(ccc1Cl)Cl)c(c(c2)Cl)Cl                                                                                                        :     12.7872:      5.8100:      6.2124:     -0.4024:      0.0008:    YES   
*:     41464-40-8:c1cc(cc(c1c2cc(ccc2Cl)Cl)Cl)Cl                                                                                                          :     12.5828:      6.2200:      6.1159:      0.1041:      0.0008:    YES   
*:     41532-81-4:O(c1ccccc1)CCOC                                                                                                                         :      4.0172:      1.7300:      2.0762:     -0.3462:      0.0003:    YES   
*:     41536-80-5:n1cc(nc(N)c1)N                                                                                                                          :     -0.7116:     -0.4500:     -0.1540:     -0.2960:      0.0002:    YES   
*:     42116-76-7:O=[N+]([O-])c1cnc(n1CCNC(OC)=S)C                                                                                                        :      2.0179:      1.1500:      1.1333:      0.0167:      0.0004:    YES   
*:     42144-78-5:n1c(OCC)cccc1Cl                                                                                                                         :      4.2147:      2.5500:      2.1694:      0.3806:      0.0003:    YES   
*:     42270-37-1:n1ccsc1N2CCNCC2                                                                                                                         :      1.3081:      0.6100:      0.7985:     -0.1885:      0.0003:    YES   
*:     42322-29-2:O=C(Oc1cccc2cccnc12)OCC                                                                                                                 :      3.4763:      1.7300:      1.8211:     -0.0911:      0.0004:    YES   
*:     42548-73-2:O=C(N)c1ccc(N=NN(O)C)cc1                                                                                                                :     -1.6350:     -0.2200:     -0.5895:      0.3695:      0.0004:    YES   
*:     42835-25-6:O=C(O)C3=CN2c1c(cc(F)cc1CCC2C)C3(=O)                                                                                                    :      2.6936:      1.6000:      1.4520:      0.1480:      0.0007:    YES   
*:     42874-01-1:O=[N+]([O-])c2ccc(Oc1ccc(cc1Cl)C(F)(F)F)cc2                                                                                             :      9.3218:      4.5400:      4.5780:     -0.0380:      0.0007:    YES   
*:     43121-43-3:O=C(C(Oc1ccc(cc1)Cl)n2ncnc2)C(C)(C)C                                                                                                    :      6.3396:      2.7700:      3.1715:     -0.4015:      0.0006:    YES   
*:     49558-02-3:O=[N+]([O-])c1no[n+]([O-])c1C                                                                                                           :      2.2956:      0.7800:      1.2642:     -0.4842:      0.0009:    YES   
*:     49739-37-9:[O-][n+]1onc(c1Sc2ccccc2)C                                                                                                              :      7.1320:      2.7400:      3.5452:     -0.8052:      0.0010:    YES   
*:     49739-38-0:O=S(=O)(c1no[n+]([O-])c1C)CC                                                                                                            :      2.7422:      0.6500:      1.4749:     -0.8249:      0.0009:    YES   
*:     50267-50-0:O=C2C1=C(CCCC1)SS2                                                                                                                      :      3.8049:      2.4000:      1.9761:      0.4239:      0.0002:    YES   
*:     50397-65-4:O=C(OC)CS(=O)(=O)c1ccc(cc1)Br                                                                                                           :      3.8601:      1.5200:      2.0021:     -0.4821:      0.0005:    YES   
*:     50405-18-0:O=C(NN)NCCCCC                                                                                                                           :     -1.0490:     -0.0400:     -0.3131:      0.2731:      0.0002:    YES   
*:     50463-48-4:O=C(O)CCc2ccc(OCc1ccccc1)cc2                                                                                                            :      7.0284:      3.3100:      3.4963:     -0.1863:      0.0006:    YES   
*:     50471-44-8:O=C1OC(C=C)(C(=O)N1c2cc(cc(c2)Cl)Cl)C                                                                                                   :      5.1737:      3.1000:      2.6216:      0.4784:      0.0006:    YES   
*:     50585-76-7:O=S(=O)(Nc1ccc(cc1)Cl)CF                                                                                                                :      3.7019:      2.2500:      1.9275:      0.3225:      0.0004:    YES   
*:     50594-66-6:O=C(O)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-]                                                                                       :      7.8442:      3.7000:      3.8811:     -0.1811:      0.0008:    YES   
*:     50594-67-7:O=C(OC)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-]                                                                                      :      8.4631:      4.2600:      4.1730:      0.0870:      0.0008:    YES   
*:     50615-69-5:OCC1OC(C(O)C(O)C1(O))SCCCCCCC                                                                                                           :      4.4426:      1.5000:      2.2769:     -0.7769:      0.0003:    YES   
*:     50618-71-8:O=C(NS(=O)(=O)c1ccccc1)N(CC)CC                                                                                                          :      2.4773:      0.9900:      1.3500:     -0.3600:      0.0005:    YES   
*:     50785-22-3:O=C(OCC(=O)N)c1ccccc1(OC(=O)C)                                                                                                          :      0.7915:      0.2200:      0.5549:     -0.3349:      0.0005:    YES   
*:     50789-46-3:O=C(NC)c2cccc(Oc1ccccc1)c2                                                                                                              :      5.5804:      2.8600:      2.8135:      0.0465:      0.0005:    YES   
*:     50868-74-1:O=C(Nc1cccc(OC)c1C)C                                                                                                                    :      3.3476:      1.1300:      1.7604:     -0.6304:      0.0003:    YES   
*:     50916-21-7:O=C(Nc1ccc(OC)cc1)Cc2ccccc2                                                                                                             :      6.1994:      2.4900:      3.1054:     -0.6154:      0.0005:    YES   
*:     51008-91-4:O=C1OCC(=C1)C4C(OC(=O)C)CC5(O)(C6CCC3CC(OC2OC(C)C(OC(=O)C)C(OC)C2)CCC3(C)C6(CCC45(C)))                                                  :      5.7908:      2.9500:      2.9127:      0.0373:      0.0026:    YES   
*:     51022-76-5:O=[N+]([O-])c1cnc(n1CCNC(OC)=S)CC                                                                                                       :      2.6369:      1.4600:      1.4252:      0.0348:      0.0005:    YES   
*:     51074-95-4:O=C(Oc1ccc(cc1)C(=O)N)C                                                                                                                 :      1.6501:      0.2700:      0.9598:     -0.6898:      0.0004:    YES   
*:     51152-91-1:OC5(CCN4CC3c1ccccc1CCc2cccc(c23)C4C5)C(C)(C)C                                                                                           :     11.5869:      5.2000:      5.6462:     -0.4462:      0.0019:    YES   
*:     51234-28-7:O=C(O)C(c1ccc2oc(nc2(c1))c3ccc(cc3)Cl)C                                                                                                 :      7.9299:      3.2300:      3.9215:     -0.6915:      0.0009:    YES   
*:     51246-79-8:O=C1N=C(N)C=CN1C2OC(CO)C(F)C2                                                                                                           :     -2.0220:     -0.8900:     -0.7720:     -0.1180:      0.0004:    YES   
*:     51308-54-4:n2cccc(N=C(SCc1ccc(cc1)C(C)(C)C)SCCCC)c2                                                                                                :     13.6091:      7.0000:      6.6000:      0.4000:      0.0006:    YES   
*:     51460-47-0:O=C(N)c1ccsc1                                                                                                                           :      1.6596:      0.5000:      0.9643:     -0.4643:      0.0003:    YES   
*:     51527-19-6:O=C(O)Cc2c(c1cc(ccc1s2)Cl)C                                                                                                             :      6.7135:      3.9200:      3.3478:      0.5722:      0.0006:    YES   
*:     51581-35-2:O=C(Oc1cccnc1Br)N(C)C                                                                                                                   :      2.5831:      1.1400:      1.3998:     -0.2598:      0.0004:    YES   
*:     51630-58-1:N#CC(OC(=O)C(c1ccc(cc1)Cl)C(C)C)c3cccc(Oc2ccccc2)c3                                                                                     :     12.8554:      6.2000:      6.2445:     -0.0445:      0.0011:    YES   
*:     51688-73-4:O=C(Nc1ccc(cc1CC)Br)C                                                                                                                   :      5.5483:      2.2700:      2.7983:     -0.5283:      0.0004:    YES   
*:     51707-42-7:O=C(NN)Nc1cccc(c1)Cl                                                                                                                    :      1.1793:      0.8300:      0.7378:      0.0922:      0.0004:    YES   
*:     51753-57-2:O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2Cl))Br                                                                                                    :      6.7108:      3.3000:      3.3466:     -0.0466:      0.0009:    YES   
*:     51892-26-3:O(c1ccccc1)c2ccc(cc2Cl)Cl                                                                                                               :      9.1069:      4.9300:      4.4766:      0.4534:      0.0006:    YES   
*:     51939-71-0:O=C(O)C2Oc1ccccc1CC2                                                                                                                    :      2.6225:      1.9000:      1.4184:      0.4816:      0.0004:    YES   
*:     51963-47-4:O=C(NNC(C)C)C(Oc1ccccc1)C                                                                                                               :      3.5620:      1.3900:      1.8615:     -0.4715:      0.0004:    YES   
*:     51963-49-6:O=C(NNC(C)C)COc1cccc(c1)Cl                                                                                                              :      4.0696:      1.9100:      2.1009:     -0.1909:      0.0005:    YES   
*:     51963-50-9:O=C(NNC(C)C)C(Oc1ccccc1Cl)C                                                                                                             :      4.6886:      2.0000:      2.3929:     -0.3929:      0.0005:    YES   
*:     51963-52-1:O=C(NNC(C)C)C(Oc1ccc(cc1)Cl)C                                                                                                           :      4.8931:      2.1400:      2.4893:     -0.3493:      0.0005:    YES   
*:     52019-60-0:O=C(NNC(C)C)COc1ccccc1                                                                                                                  :      2.7385:      1.2400:      1.4731:     -0.2331:      0.0004:    YES   
*:     52067-49-9:O=P(OC)(NCCCC)SC                                                                                                                        :      2.3797:      0.9400:      1.3039:     -0.3639:      0.0002:    YES   
*:     52093-78-4:O=C(NNCc1ccccc1)COc2ccccc2                                                                                                              :      4.7668:      2.1600:      2.4297:     -0.2697:      0.0006:    YES   
*:     52093-79-5:O=C(NNC(c1ccccc1)C)COc2ccccc2                                                                                                           :      5.5903:      2.4600:      2.8181:     -0.3581:      0.0006:    YES   
*:     52102-43-9:O=C(NC)NS(=O)(=O)c1ccc(cc1)Cl                                                                                                           :      1.7471:      1.1600:      1.0056:      0.1544:      0.0005:    YES   
*:     52189-36-3:O=C(OC)c1cccc(c1)NC(=O)C                                                                                                                :      2.2691:      1.4600:      1.2518:      0.2082:      0.0004:    YES   
*:     52190-69-9:O=C(NNC(N)=S)c1ccc2OCOc2(c1)                                                                                                            :     -0.6588:      0.2100:     -0.1291:      0.3391:      0.0004:    YES   
*:     52315-07-8:N#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)(C))c3cccc(Oc2ccccc2)c3                                                                                   :     11.5771:      6.0400:      5.6417:      0.3983:      0.0011:    YES   
*:     52322-80-2:O(c1ccccc1)c2cc(c(cc2Cl)Cl)Cl                                                                                                           :     10.4381:      5.4400:      5.1044:      0.3356:      0.0007:    YES   
*:     52468-60-7:Fc1ccc(cc1)C(c2ccc(F)cc2)N4CCN(CC=Cc3ccccc3)CC4                                                                                         :     13.0945:      5.7800:      6.3573:     -0.5773:      0.0014:    YES   
*:     52661-48-0:O=C2C=C(c1oc(cc1)[N+](=O)[O-])SC(=O)N2                                                                                                  :      1.4985:      0.5500:      0.8883:     -0.3383:      0.0007:    YES   
*:     52661-53-7:O=C1N=C(NC)SC(=C1)c2oc(cc2)[N+](=O)[O-]                                                                                                 :      1.9074:      0.8600:      1.0812:     -0.2212:      0.0007:    YES   
*:     52661-54-8:O=C1N=C(NC(=O)C)SC(=C1)c2oc(cc2)[N+](=O)[O-]                                                                                            :      1.4478:      1.0100:      0.8644:      0.1456:      0.0007:    YES   
*:     52662-76-7:O=C(NN)NC1CCCCC1                                                                                                                        :     -0.6394:      0.1500:     -0.1200:      0.2700:      0.0002:    YES   
*:     52663-61-3:c1cc(c(cc1Cl)c2cc(cc(c2Cl)Cl)Cl)Cl                                                                                                      :     13.9139:      6.7900:      6.7437:      0.0463:      0.0008:    YES   
*:     52663-72-6:c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl                                                                                                  :     15.2451:      7.5000:      7.3715:      0.1285:      0.0009:    YES   
*:     52704-70-8:c2cc(c1c(c(cc(c1Cl)Cl)Cl)Cl)c(c(c2)Cl)Cl                                                                                                :     15.4495:      7.2500:      7.4680:     -0.2180:      0.0009:    YES   
*:     52712-05-7:c1cc(c(cc1Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl                                                                                              :     16.5762:      7.9300:      7.9993:     -0.0693:      0.0010:    YES   
*:     52744-13-5:c2cc(c(c(c1cc(cc(c1Cl)Cl)Cl)c2Cl)Cl)Cl                                                                                                  :     15.2451:      7.1500:      7.3715:     -0.2215:      0.0009:    YES   
*:     52806-53-8:O=C(Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])C(O)(C)C                                                                                          :      5.3027:      2.7000:      2.6825:      0.0175:      0.0006:    YES   
*:     52945-16-1:O=C(OCN1C(=O)C2=C(C1(=O))CCCC2)C                                                                                                        :      0.3264:      1.1500:      0.3355:      0.8145:      0.0004:    YES   
*:     53112-28-0:n1c(nc(cc1C)C)Nc2ccccc2                                                                                                                 :      5.2251:      2.8400:      2.6459:      0.1941:      0.0004:    YES   
*:     53207-61-7:O=C1NCCN1c2oc(cc2)[N+](=O)[O-]                                                                                                          :     -0.0874:      0.2500:      0.1404:      0.1096:      0.0006:    YES   
*:     53207-63-9:O=[N+]([O-])c1oc(cc1)N2C(=NCC2)SC                                                                                                       :      2.6320:      1.1900:      1.4229:     -0.2329:      0.0006:    YES   
*:     53309-89-0:NC(Cc1ccccc1)CC                                                                                                                         :      5.4442:      2.2800:      2.7492:     -0.4692:      0.0003:    YES   
*:     53393-06-9:N(C(NCCCCCC)=S)C                                                                                                                        :      3.5174:      2.3100:      1.8405:      0.4695:      0.0002:    YES   
*:     53446-96-1:OC2c1ccccc1C3CCCCC3(C2(O))                                                                                                              :      5.0585:      2.2700:      2.5673:     -0.2973:      0.0006:    YES   
*:     53780-34-0:O=C(Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C)C                                                                                                 :      3.8923:      2.0200:      2.0173:      0.0027:      0.0005:    YES   
*:     53808-87-0:n1cc(c(nc1N)N)Cc2cc(OC)c(OCCOC)c(OC)c2                                                                                                  :      3.0141:      0.5600:      1.6031:     -1.0431:      0.0006:    YES   
*:     53916-74-8:O=[N+]([O-])C=Cc1cocc1                                                                                                                  :      3.2940:      1.4100:      1.7351:     -0.3251:      0.0005:    YES   
*:     53943-59-2:O=C1NC(=O)C(C(=O)N1)(C)C(C)C                                                                                                            :     -0.5405:      0.5400:     -0.0733:      0.6133:      0.0003:    YES   
*:     54143-55-4:O=C(NCC1NCCCC1)c2cc(OCC(F)(F)F)ccc2(OCC(F)(F)F)                                                                                         :      7.3290:      3.7800:      3.6381:      0.1419:      0.0006:    YES   
*:     54266-28-3:O=C(Oc1ccc(cc1)C(=O)CC)NC                                                                                                               :      2.8880:      1.5500:      1.5437:      0.0063:      0.0004:    YES   
*:     54340-62-4:OC(c2oc1c(cccc1CC)c2)CNC(C)(C)C                                                                                                         :      8.4027:      3.5000:      4.1445:     -0.6445:      0.0006:    YES   
*:     54394-78-4:O=C(Nc1ccccc1)C(C)CC                                                                                                                    :      4.9846:      2.5600:      2.5325:      0.0275:      0.0004:    YES   
*:     54922-60-0:O=C(NNC(C)C)COc1cccc(c1)C                                                                                                               :      3.5620:      1.7700:      1.8615:     -0.0915:      0.0004:    YES   
*:     54922-61-1:O=C(NNC(C)C)COc1ccc(cc1)C                                                                                                               :      3.5620:      1.8100:      1.8615:     -0.0515:      0.0004:    YES   
*:     55179-31-2:OC(C(Oc1ccc(cc1)c2ccccc2)n3ncnc3)C(C)(C)C                                                                                               :      8.1519:      4.1600:      4.0262:      0.1338:      0.0008:    YES   
*:     55205-89-5:O=C(Nc1cc(c(O)c(c1)CC)CC)C                                                                                                              :      4.9945:      1.8700:      2.5371:     -0.6671:      0.0004:    YES   
*:     55215-18-4:c2cc(c1cc(c(c(c1Cl)Cl)Cl)Cl)c(c(c2)Cl)Cl                                                                                                :     15.4495:      7.3200:      7.4680:     -0.1480:      0.0009:    YES   
*:     55390-39-1:O=C(O)C4N3C(=O)C(NC(=O)c1c(noc1C)c2ccccc2Cl)C3S(=O)C4(C)(C)                                                                             :      4.0229:      2.0000:      2.0789:     -0.0789:      0.0015:    YES   
*:     55556-86-0:O=NN1C(C)CCC1C                                                                                                                          :     -0.0303:      0.8600:      0.1673:      0.6927:      0.0002:    YES   
*:     55556-91-7:O=NN1CCC(=O)CC1                                                                                                                         :     -1.9323:     -0.4700:     -0.7297:      0.2597:      0.0002:    YES   
*:     55556-93-9:O=NN1CCC(O)CC1                                                                                                                          :     -1.6673:     -0.8900:     -0.6048:     -0.2852:      0.0002:    YES   
*:     55565-48-5:O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)O)C(C)C)Cc2ccccc2                                                                                        :      6.5379:      2.8800:      3.2650:     -0.3850:      0.0008:    YES   
*:     55687-48-4:O=C(OCC)c1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N                                                                                               :      2.9536:      1.2500:      1.5746:     -0.3246:      0.0006:    YES   
*:     55687-53-1:O=C(OCC)c1c(OCC)cc(cc1(OCC))Cc2cnc(nc2(N))N                                                                                             :      4.1916:      2.2800:      2.1584:      0.1216:      0.0006:    YES   
*:     55687-56-4:OC(c1c(OCC)cc(cc1(OCC))Cc2cnc(nc2(N))N)(C)C                                                                                             :      5.6791:      2.4600:      2.8600:     -0.4000:      0.0006:    YES   
*:     55687-73-5:O=C(c1c(OCC)cc(cc1(OCC))Cc2cnc(nc2(N))N)C                                                                                               :      4.5907:      2.0400:      2.3467:     -0.3067:      0.0006:    YES   
*:     55687-76-8:O=C(c1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N)C                                                                                                 :      3.3527:      1.1000:      1.7628:     -0.6628:      0.0006:    YES   
*:     55687-86-0:n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)COC                                                                                                    :      3.4132:      1.1900:      1.7913:     -0.6013:      0.0005:    YES   
*:     55687-91-7:OC(c1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N)(C)C                                                                                               :      4.4412:      1.4900:      2.2762:     -0.7862:      0.0005:    YES   
*:     55702-45-9:c1ccc(cc1)c2c(ccc(c2Cl)Cl)Cl                                                                                                            :     11.4561:      5.6700:      5.5846:      0.0854:      0.0007:    YES   
*:     55702-46-0:c1ccc(cc1)c2ccc(c(c2Cl)Cl)Cl                                                                                                            :     11.4561:      5.8600:      5.5846:      0.2754:      0.0007:    YES   
*:     55720-40-6:c1cc(cc2cc(c(cc12)Cl)Cl)Cl                                                                                                              :     10.0557:      5.1200:      4.9241:      0.1959:      0.0006:    YES   
*:     55720-43-9:c2cc(c1cc(c(cc1c2Cl)Cl)Cl)Cl                                                                                                            :     11.1823:      5.8100:      5.4554:      0.3546:      0.0007:    YES   
*:     55814-41-0:O=C(Nc1cccc(OC(C)C)c1)c2ccccc2C                                                                                                         :      7.6418:      3.6600:      3.7857:     -0.1257:      0.0006:    YES   
*:     55836-71-0:O=C(N)c1ccc(OCC)cc1                                                                                                                     :      2.7287:      1.3000:      1.4685:     -0.1685:      0.0003:    YES   
*:     55863-26-8:O=C(O)Cc1ccc3c(c1)C(=O)c2ccccc2CS3                                                                                                      :      6.3184:      2.9700:      3.1615:     -0.1915:      0.0007:    YES   
*:     55905-53-8:O=C(NC2CCN(Cc1ccccc1)CC2)c3cc(c(N)cc3(OC))Cl                                                                                            :      7.0508:      3.5800:      3.5069:      0.0731:      0.0009:    YES   
*:     56058-99-2:O=C1NC=C(F)C(=O)N1C(=O)CC                                                                                                               :     -1.5662:      0.1900:     -0.5571:      0.7471:      0.0003:    YES   
*:     56066-43-4:n1cc(c(nc1N)N)Cc2cc(OCC)c(N)c(OCC)c2                                                                                                    :      3.2032:      1.6900:      1.6923:     -0.0023:      0.0005:    YES   
*:     56066-63-8:n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)N(C)C                                                                                                  :      3.4077:      1.5100:      1.7887:     -0.2787:      0.0005:    YES   
*:     56108-12-4:O=C(N)c1ccc(cc1)C(C)(C)C                                                                                                                :      5.3936:      2.5100:      2.7254:     -0.2154:      0.0004:    YES   
*:     56183-32-5:n1cc(c(nc1N)N)Cc2ccc(OC)c(c2)Br                                                                                                         :      4.5706:      1.8800:      2.3372:     -0.4572:      0.0005:    YES   
*:     56343-48-7:n1cc(nc(c1)C)N(C)C                                                                                                                      :      2.5778:      1.5700:      1.3974:      0.1726:      0.0002:    YES   
*:     56423-63-3:n1ccnc(c1)Br                                                                                                                            :      2.7226:      0.9300:      1.4657:     -0.5357:      0.0002:    YES   
*:     56488-61-0:O=C(NCC2N(Cc1ccc(F)cc1)CCC2)c3cc(ccc3(OC))S(=O)(=O)N                                                                                    :      4.9121:      2.4600:      2.4983:     -0.0383:      0.0009:    YES   
*:     56518-45-7:n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)Cl                                                                                                     :      4.3200:      1.8700:      2.2190:     -0.3490:      0.0006:    YES   
*:     56846-39-0:O=[N+]([O-])c3ccc(OC2OC(CO)C(OC1OC(CO)C(O)C(O)C1(O))C(O)C2(O))cc3                                                                       :     -0.6845:     -1.3900:     -0.1412:     -1.2488:      0.0009:    YES   
*:     56875-83-3:O=C(OCCCN3C(=O)C(N=C(c1ccccc1)c2cc(ccc23)Cl)OC(=O)C)C                                                                                   :      5.8722:      3.0800:      2.9511:      0.1289:      0.0010:    YES   
*:     56933-60-9:O=C1C=CC3(C(=C1)CCC2C4CC(C)C(O)(C(=O)COC(=O)CCC)C4(C)(CC(O)C23(F)))(C)                                                                  :      8.2885:      3.5500:      4.0907:     -0.5407:      0.0013:    YES   
*:     57057-83-7:Oc1cc(c(c(c1(OC))Cl)Cl)Cl                                                                                                               :      6.7727:      3.7700:      3.3758:      0.3942:      0.0005:    YES   
*:     57078-99-6:O=C(O)CCCCN1C(=O)C=CC1(=O)                                                                                                              :     -0.3854:      0.6000:     -0.0002:      0.6002:      0.0003:    YES   
*:     57079-05-7:O=C(OCC)CCN1C(=O)C=CC1(=O)                                                                                                              :     -0.3854:      0.4100:     -0.0002:      0.4102:      0.0003:    YES   
*:     57079-07-9:O=C(OCC)CCCCCN1C(=O)C=CC1(=O)                                                                                                           :      1.4714:      1.5000:      0.8756:      0.6244:      0.0004:    YES   
*:     57117-38-1:o2c1c(cc(cc1Cl)Cl)c3ccc(c(c23)Cl)Cl                                                                                                     :     11.4773:      6.2500:      5.5946:      0.6554:      0.0011:    YES   
*:     57117-41-6:o2c1cc(c(cc1c3c2cc(c(c3Cl)Cl)Cl)Cl)Cl                                                                                                   :     12.6040:      6.7900:      6.1259:      0.6641:      0.0011:    YES   
*:     57117-42-7:o2c1cc(c(c(c1c3ccc(c(c23)Cl)Cl)Cl)Cl)Cl                                                                                                 :     12.8085:      6.2600:      6.2224:      0.0376:      0.0011:    YES   
*:     57334-34-6:Oc2ccc(O)c1c2(nccc1C)                                                                                                                   :      3.7258:      1.5900:      1.9388:     -0.3488:      0.0004:    YES   
*:     57334-35-7:Oc1ccc(OC)c2cccnc12                                                                                                                     :      3.5214:      2.0600:      1.8424:      0.2176:      0.0004:    YES   
*:     57334-36-8:Oc2cccc1c2(nccc1Cl)                                                                                                                     :      5.0471:      2.6700:      2.5619:      0.1081:      0.0004:    YES   
*:     57369-32-1:O=C3N2c1c(cccc1CC2)CC3                                                                                                                  :      2.5222:      1.5700:      1.3711:      0.1989:      0.0005:    YES   
*:     57381-38-1:n1c(nc(nc1N)c2cc(ccc2Br)Cl)N                                                                                                            :      3.9446:      1.8500:      2.0420:     -0.1920:      0.0005:    YES   
*:     57381-45-0:n1c(nc(nc1N)c2cc(ccc2Cl)Br)N                                                                                                            :      3.9446:      2.0400:      2.0420:     -0.0020:      0.0005:    YES   
*:     57381-46-1:n1c(nc(nc1N)c2ccc(cc2Cl)Cl)N                                                                                                            :      3.8887:      2.0700:      2.0156:      0.0544:      0.0005:    YES   
*:     57381-57-4:Fc1ccc(c(c1)c2nc(nc(n2)N)N)Cl                                                                                                           :      3.2337:      1.3800:      1.7067:     -0.3267:      0.0005:    YES   
*:     57381-60-9:Fc2ccc(cc2(c1nc(nc(n1)N)N))Br                                                                                                           :      3.2896:      1.9400:      1.7331:      0.2069:      0.0005:    YES   
*:     57453-98-2:O=C(OCCOC)c1ccccc1                                                                                                                      :      3.3531:      1.7800:      1.7630:      0.0170:      0.0003:    YES   
*:     57531-37-0:O=[N+]([O-])c1nc([nH]c1)Cl                                                                                                              :      1.1049:      0.6600:      0.7027:     -0.0427:      0.0004:    YES   
*:     57541-72-7:O=NN1CCC(C(C1)Cl)Cl                                                                                                                     :      1.8085:      1.0400:      1.0345:      0.0055:      0.0003:    YES   
*:     57553-97-6:O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCO                                                                                                        :      2.3488:      0.1800:      1.2893:     -1.1093:      0.0004:    YES   
*:     57554-04-8:O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCN2CCCCC2                                                                                                 :      4.5030:      1.6000:      2.3053:     -0.7053:      0.0005:    YES   
*:     57683-71-3:O=C(OC)c1ccccc1S(=O)(=O)N                                                                                                               :      0.6260:      0.0100:      0.4768:     -0.4668:      0.0004:    YES   
*:     57913-60-7:O=C2C(c1ccccc1)=C(C)SS2                                                                                                                 :      6.3538:      2.9300:      3.1782:     -0.2482:      0.0004:    YES   
*:     57930-20-8:O=C(NN)NC(C)C                                                                                                                           :     -2.0824:     -1.3000:     -0.8005:     -0.4995:      0.0002:    YES   
*:     58333-58-7:O=C(OCOC(=O)C(C)(C)C)C4=C(CSc1nnnn1C)CSC3N4(C(=O)C3(NC(=O)C(O)c2ccccc2))                                                                :      2.7129:      0.8500:      1.4610:     -0.6110:      0.0014:    YES   
*:     58414-52-1:O=C(OC)Cc1ccsc1                                                                                                                         :      3.1076:      1.4600:      1.6472:     -0.1872:      0.0003:    YES   
*:     58480-99-2:O=C(NN)c1ccnc(c1)CC(C)C                                                                                                                 :      2.6328:      1.0200:      1.4233:     -0.4033:      0.0003:    YES   
*:     58481-00-8:O=C(NN)c1ccnc(OCC)c1                                                                                                                    :      0.1724:      0.4800:      0.2629:      0.2171:      0.0003:    YES   
*:     58481-06-4:O=C(NN)c1ccnc(c1)c2ccccc2                                                                                                               :      3.4232:      1.3600:      1.7961:     -0.4361:      0.0005:    YES   
*:     58484-09-6:O=NN(C(=O)NC1C(O)CCCC1(O))CCCl                                                                                                          :     -0.9805:      0.1600:     -0.2808:      0.4408:      0.0004:    YES   
*:     58654-67-4:O=C(C)CCC(C)CCC                                                                                                                         :      4.6966:      2.9200:      2.3966:      0.5234:      0.0002:    YES   
*:     58742-04-4:NC3CC2c1ccccc1C3(C2)                                                                                                                    :      3.8052:      2.0500:      1.9762:      0.0738:      0.0005:    YES   
*:     58742-05-5:c1ccc2c(c1)C3CC(NC)C2C3                                                                                                                 :      4.6286:      2.4000:      2.3646:      0.0354:      0.0005:    YES   
*:     58802-15-6:o2c1cc(c(cc1c3c2c(cc(c3Cl)Cl)Cl)Cl)Cl                                                                                                   :     12.6040:      6.2600:      6.1259:      0.1341:      0.0011:    YES   
*:     58814-67-8:n1ccccc1c2ncc3ccccc3(c2)                                                                                                                :      6.2843:      3.0500:      3.1454:     -0.0954:      0.0007:    YES   
*:     58863-14-2:c1c2c(c(c(c1Cl)Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl                                                                                                :     15.1758:      8.2000:      7.3389:      0.8611:      0.0010:    YES   
*:     58889-08-0:N#CCCOc1cccc2ccccc12                                                                                                                    :      6.2526:      2.8000:      3.1305:     -0.3305:      0.0005:    YES   
*:     58910-96-6:c2c(cc(c3[nH]c1c(cc(cc1Cl)Cl)c23)Cl)Cl                                                                                                  :     10.2583:      5.7500:      5.0197:      0.7303:      0.0010:    YES   
*:     58942-03-3:O=C1NC(=O)C(N1)CC(C)C                                                                                                                   :     -0.2854:      0.3500:      0.0470:      0.3030:      0.0003:    YES   
*:     59039-21-3:O(c1ccc(cc1)Cl)c2ccc(cc2Cl)Cl                                                                                                           :     10.4381:      5.5300:      5.1044:      0.4256:      0.0007:    YES   
*:     59094-49-4:O=C1C=C(C(=O)c2ccccc12)SCCCC                                                                                                            :      6.6688:      3.2900:      3.3268:     -0.0368:      0.0005:    YES   
*:     59291-64-4:c1cc(c(c(c1c2c(cc(cc2Cl)Cl)Cl)Cl)Cl)Cl                                                                                                  :     15.2451:      7.2500:      7.3715:     -0.1215:      0.0009:    YES   
*:     59291-65-5:c1c(cc(c(c1Cl)Cl)Cl)c2c(cc(cc2Cl)Cl)Cl                                                                                                  :     15.2451:      7.2500:      7.3715:     -0.1215:      0.0009:    YES   
*:     59338-93-1:O=C(NCC1N(CC=C)CCC1)c2cc3[nH]nnc3(cc2(OC))                                                                                              :      1.4618:      1.7900:      0.8710:      0.9190:      0.0007:    YES   
*:     59708-20-2:O=C(N)c1ccc(N=NN(C)CCO)cc1                                                                                                              :     -0.3971:      0.2600:     -0.0057:      0.2657:      0.0004:    YES   
*:     59729-31-6:O=C(N(c1ccc(cc1)Cl)C2CCN(CC2)C(C)C)Cc3ccccc3                                                                                            :     10.5349:      4.8500:      5.1501:     -0.3001:      0.0009:    YES   
*:     59772-33-7:Fc2cccc(F)c2(N=C1NCCN1)                                                                                                                 :      2.1123:      0.9300:      1.1778:     -0.2478:      0.0004:    YES   
*:     59777-65-0:O=C(NCCCCCC)c1ccc(cc1)S(=O)(=O)N                                                                                                        :      3.7152:      2.0500:      1.9338:      0.1162:      0.0005:    YES   
*:     59863-59-1:O=NN1CC(C(C1)Cl)Cl                                                                                                                      :      1.1896:      0.8300:      0.7426:      0.0874:      0.0003:    YES   
*:     59886-46-3:O=C1C(=C(C(=O)C(=C1N2CC2)N(C)CCO)N3CC3)N(C)CCO                                                                                          :     -1.3814:     -0.3700:     -0.4699:      0.0999:      0.0007:    YES   
*:     59897-94-8:O=C(OC)C1C(C=C(Cl)Cl)C1(C)(C)                                                                                                           :      6.0710:      3.6300:      3.0448:      0.5852:      0.0004:    YES   
*:     59906-38-6:O=C(NC)c1ccsc1                                                                                                                          :      2.2786:      0.8100:      1.2562:     -0.4462:      0.0003:    YES   
*:     60010-81-3:O=C(Nc1n[nH]c(n1)NC(=O)C)C                                                                                                              :     -2.9994:     -1.0200:     -1.2330:      0.2130:      0.0003:    YES   
*:     60035-83-8:O=C(Nc1ccccc1)NC(CO)(CO)CO                                                                                                              :      0.9069:      0.4300:      0.6093:     -0.1793:      0.0004:    YES   
*:     60047-17-8:OC(C)(C)C1OC(C=C)(C)CC1                                                                                                                 :      4.4971:      2.4300:      2.3025:      0.1275:      0.0003:    YES   
*:     60123-64-0:O(c1ccc(cc1Cl)Cl)c2cc(c(cc2Cl)Cl)Cl                                                                                                     :     12.8959:      6.3800:      6.2636:      0.1164:      0.0009:    YES   
*:     60141-99-3:[N-]=[N+]=CC(=O)NCC(=O)NCCCCCC                                                                                                          :      3.8864:      1.5100:      2.0145:     -0.5045:      0.0005:    YES   
*:     60145-79-1:O=C(OCC)CN(C(=O)CCl)c1ccccc1(OC(C)C)                                                                                                    :      5.8815:      2.7500:      2.9554:     -0.2054:      0.0006:    YES   
*:     60207-31-0:n1cnn(c1)CC2(OCCO2)c3ccc(cc3Cl)Cl                                                                                                       :      4.5570:      2.3200:      2.3308:     -0.0108:      0.0007:    YES   
*:     60207-90-1:n1cnn(c1)CC2(OCC(O2)CCC)c3ccc(cc3Cl)Cl                                                                                                  :      6.6184:      3.7200:      3.3030:      0.4170:      0.0008:    YES   
*:     60211-57-6:OCc1cc(cc(c1)Cl)Cl                                                                                                                      :      6.2551:      2.9000:      3.1317:     -0.2317:      0.0004:    YES   
*:     60406-79-3:OCC3OC(Oc2ccc(c(OC1OC(CO)C(O)C(O)C1(O))c2I)I)C(O)C(O)C3(O)                                                                              :     -0.2289:     -1.3100:      0.0737:     -1.3837:      0.0012:    YES   
*:     60577-35-7:O=N1C(OCC1(C)(C))(C)C                                                                                                                   :      1.4121:      0.4800:      0.8476:     -0.3676:      0.0002:    YES   
*:     60708-27-2:O=C(NCCC)c1occc1                                                                                                                        :      2.9781:      1.1000:      1.5862:     -0.4862:      0.0004:    YES   
*:     60736-83-6:O=C(O)Cc2ccc(OCc1ccccc1)c(c2)Cl                                                                                                         :      7.7405:      3.4300:      3.8322:     -0.4022:      0.0006:    YES   
*:     60834-63-1:OCc1ccc(cc1)CCCC                                                                                                                        :      6.2732:      3.0000:      3.1402:     -0.1402:      0.0003:    YES   
*:     60903-21-1:O=C(OCOC)C4N3C(=O)C(N1C(=O)C(NC1(C)C)c2ccc(O)cc2)C3SC4(C)(C)                                                                            :      2.5242:      0.3000:      1.3721:     -1.0721:      0.0013:    YES   
*:     60908-29-4:O=C1NC(=O)N(C=C1(F))C(=O)N(C)C                                                                                                          :     -2.3853:     -0.3700:     -0.9434:      0.5734:      0.0004:    YES   
*:     61251-77-2:O=C1NC=C(F)C(=O)N1C(=O)c2ccccc2                                                                                                         :      0.6666:      0.8000:      0.4960:      0.3040:      0.0005:    YES   
*:     61328-45-8:O(c1ccc(cc1)Cl)c2cc(c(cc2Cl)Cl)Cl                                                                                                       :     11.7692:      5.9900:      5.7322:      0.2578:      0.0008:    YES   
*:     61345-66-2:O=C(N)NC(=O)C(C(C)C)Cl                                                                                                                  :      0.6362:      1.0000:      0.4816:      0.5184:      0.0003:    YES   
*:     61367-72-4:O(c1cc(cc(OC)c1Br)CCN)C                                                                                                                 :      4.9997:      2.0300:      2.5396:     -0.5096:      0.0004:    YES   
*:     61421-89-4:O=C(N)NC(=O)C(CC)(CC)Cl                                                                                                                 :      1.2552:      1.4000:      0.7736:      0.6264:      0.0003:    YES   
*:     61432-55-1:O=C(N1CCCCC1)SC(c2ccccc2)(C)C                                                                                                           :      7.8122:      4.0200:      3.8660:      0.1540:      0.0005:    YES   
*:     61453-53-0:n2c(nc(c1ccccc1)c3ccccc23)C                                                                                                             :      7.1077:      3.1000:      3.5338:     -0.4338:      0.0007:    YES   
*:     61544-22-7:n1cc(c(nc1N)N)Cc2cc(c(OC)c(c2)N(C)C)N(C)C                                                                                               :      4.0211:      2.0500:      2.0780:     -0.0280:      0.0006:    YES   
*:     61573-39-5:n1cc(c(nc1N)N)Cc2cc(cc(c2)N(C)C)N(C)C                                                                                                   :      4.2157:      1.6000:      2.1698:     -0.5698:      0.0005:    YES   
*:     61573-40-8:n1cc(c(nc1N)N)Cc2cc(NC)c(OC)c(c2)N(C)C                                                                                                  :      3.1977:      1.5600:      1.6897:     -0.1297:      0.0005:    YES   
*:     61638-07-1:O(c1cc(c(OC)cc1CC(N)C)SC)C                                                                                                              :      6.1373:      2.1700:      3.0761:     -0.9061:      0.0004:    YES   
*:     61706-06-7:O=C(c1ccccc1)c2ccc(cc2)NC(=O)N(C)C                                                                                                      :      5.7343:      2.5900:      2.8860:     -0.2960:      0.0006:    YES   
*:     62100-41-8:O=C(Nc1ccc(cc1)Cl)C(O)(C)C                                                                                                              :      4.8833:      2.0000:      2.4847:     -0.4847:      0.0004:    YES   
*:     62100-83-8:O=C1c2ccc(NC(=O)C)c(c2(OC(=C1C)C))[N+](=O)[O-]                                                                                          :      3.0515:      1.6100:      1.6208:     -0.0108:      0.0006:    YES   
*:     62251-73-4:O=C(NNC(C)C)COc1ccccc1C                                                                                                                 :      3.3575:      1.8300:      1.7651:      0.0649:      0.0004:    YES   
*:     62251-75-6:O=C(NNC(C)C)COc1cccc(OC)c1                                                                                                              :      2.5439:      1.3300:      1.3814:     -0.0514:      0.0004:    YES   
*:     62433-26-5:O=C(c1ccc(cc1)Cl)c2cc(F)ccc2(O)                                                                                                         :      7.9923:      4.0500:      3.9510:      0.0990:      0.0006:    YES   
*:     62484-16-6:O=C1NC(=O)c2cc(ccc2(N1))C                                                                                                               :      0.7095:      0.5500:      0.5162:      0.0338:      0.0004:    YES   
*:     62567-44-6:n1nc(OCC)ccc1                                                                                                                           :      1.7599:      0.6300:      1.0116:     -0.3816:      0.0002:    YES   
*:     62774-57-6:O=C(NN)Nc1ccc(cc1)C                                                                                                                     :      0.6716:      0.6900:      0.4983:      0.1917:      0.0003:    YES   
*:     62774-58-7:O=C(NN)Nc1ccccc1(OC)                                                                                                                    :     -0.3465:     -0.1500:      0.0182:     -0.1682:      0.0003:    YES   
*:     62937-22-8:O=CNc2cccc1cccnc12                                                                                                                      :      2.8419:      1.8000:      1.5219:      0.2781:      0.0004:    YES   
*:     62973-76-6:O=[N+]([O-])c2cnc(C=Cc1nc(ncc1)N)n2C                                                                                                    :      1.7345:      0.8500:      0.9996:     -0.1496:      0.0005:    YES   
*:     63253-20-3:O=C(OC(c1ccc(OC)cc1)C(Cl)(Cl)Cl)C                                                                                                       :      8.1700:      3.7200:      4.0348:     -0.3148:      0.0006:    YES   
*:     63346-71-4:N(=C1NCCN1)c2cc(c(OC)cc2(OC))Cl                                                                                                         :      2.3155:      1.3800:      1.2736:      0.1064:      0.0005:    YES   
*:     63346-74-7:N2=C(Nc1c(cccc1C(C)C)C(C)C)NCC2                                                                                                         :      5.7007:      3.0400:      2.8702:      0.1698:      0.0005:    YES   
*:     63646-55-9:O(c1ccc(cc1)Cl)c2c(c(cc(c2Cl)Cl)Cl)Cl                                                                                                   :     13.1003:      6.4100:      6.3600:      0.0500:      0.0009:    YES   
*:     63659-18-7:OC(COc1ccc(cc1)CCOCC2CC2)CNC(C)C                                                                                                        :      7.0201:      2.8100:      3.4924:     -0.6824:      0.0005:    YES   
*:     63951-01-9:NC(Cc1ccccc1)CCC                                                                                                                        :      6.0631:      2.7900:      3.0411:     -0.2511:      0.0003:    YES   
*:     64002-57-9:O=C1OC(c2ccccc12)C(C)C                                                                                                                  :      4.4640:      2.1000:      2.2869:     -0.1869:      0.0004:    YES   
*:     64118-84-9:O=C(O)Cc2ccccc2(Nc1c(cc(O)cc1Cl)Cl)                                                                                                     :      7.2247:      3.7000:      3.5889:      0.1111:      0.0007:    YES   
*:     64230-41-7:O=C(N)c1cccn1C                                                                                                                          :      0.8948:      0.4500:      0.6036:     -0.1536:      0.0002:    YES   
*:     64560-17-4:o2c1cc(cc(c1c3c2cc(cc3Cl)Cl)Cl)Cl                                                                                                       :     11.2728:      6.3400:      5.4981:      0.8419:      0.0011:    YES   
*:     64638-08-0:O(c1cc(c(OC)cc1CCC)CC(N)C)C                                                                                                             :      6.4974:      3.3700:      3.2459:      0.1241:      0.0004:    YES   
*:     64649-63-4:O=C(OCC(=O)N(CC)CC)c1ccccc1                                                                                                             :      4.1260:      2.0600:      2.1275:     -0.0675:      0.0004:    YES   
*:     64663-59-8:O=C(NC)c1oc2ccccc2(c1)                                                                                                                  :      4.0150:      1.8500:      2.0752:     -0.2252:      0.0005:    YES   
*:     64673-04-7:O=Cc1ccc(OCCO)c(OC)c1                                                                                                                   :      2.5396:      0.5800:      1.3793:     -0.7993:      0.0004:    YES   
*:     64693-23-8:O=C1C=CC(=NBr)C=C1                                                                                                                      :      1.5855:      1.1200:      0.9293:      0.1907:      0.0003:    YES   
*:     64778-79-6:O(c1cc(cc(OC)c1Br)CC(N)C)C                                                                                                              :      5.8232:      2.4400:      2.9279:     -0.4879:      0.0004:    YES   
*:     64835-48-9:O=C(Nc1cc(c(c(c1)C)Br)C)C                                                                                                               :      5.9573:      3.2800:      2.9912:      0.2888:      0.0004:    YES   
*:     64889-77-6:O=C1NC(=O)C(C(=O)N1C)(CC=C)CC(=C)Br                                                                                                     :      1.9691:      1.7800:      1.1103:      0.6697:      0.0005:    YES   
*:     65016-34-4:O=C(NCCN(CC)CC)c1ccccc1(OC)                                                                                                             :      4.7999:      1.9800:      2.4453:     -0.4653:      0.0004:    YES   
*:     65052-50-8:O=S(=O)(c1cccc(c1)c2nc(nc(n2)N)N)C                                                                                                      :      0.9751:      0.2900:      0.6415:     -0.3515:      0.0005:    YES   
*:     65225-88-9:O=C(Nc1nonc1C)C                                                                                                                         :     -0.2972:      0.1700:      0.0414:      0.1286:      0.0003:    YES   
*:     65247-10-1:O=C1Nc3ccc(cc3(C(=NC1)c2ccccc2Br))Br                                                                                                    :      6.7668:      3.3000:      3.3730:     -0.0730:      0.0009:    YES   
*:     65247-11-2:O=C1Nc3ccc(cc3(C(=NC1)c2cccc(c2)Br))Br                                                                                                  :      6.9713:      3.8800:      3.4694:      0.4106:      0.0009:    YES   
*:     65247-14-5:O=C1Nc3ccc(cc3(C(=NC1)c2ccc(cc2)Cl))Br                                                                                                  :      6.9153:      3.7800:      3.4430:      0.3370:      0.0009:    YES   
*:     65261-13-4:O=C(c2cccc(Oc1ccccc1)c2)N(C)C                                                                                                           :      6.4039:      2.5700:      3.2018:     -0.6318:      0.0005:    YES   
*:     65262-21-7:O=C(NC)c2cccc(Oc1cc(ccc1C)C)c2                                                                                                          :      7.0228:      3.7600:      3.4937:      0.2663:      0.0006:    YES   
*:     65277-42-1:O=C(N5CCN(c4ccc(OCC1OC(OC1)(c2ccc(cc2Cl)Cl)Cn3cncc3)cc4)CC5)C                                                                           :      9.3088:      4.3500:      4.5718:     -0.2218:      0.0022:    YES   
*:     65283-97-8:n1nc(oc1N)C(C)C                                                                                                                         :      1.1903:      0.2000:      0.7430:     -0.5430:      0.0003:    YES   
*:     65490-84-8:O(c1ccc(cc1)C2=C(C(=S)SS2)C)C                                                                                                           :      8.2596:      4.1000:      4.0770:      0.0230:      0.0004:    YES   
*:     65514-04-7:[O-][n+]1onc(c1Cl)C                                                                                                                     :      3.9101:      0.9000:      2.0257:     -1.1257:      0.0009:    YES   
*:     65570-20-9:O(c1ccccc1(NCCCC))C                                                                                                                     :      5.2496:      2.8500:      2.6574:      0.1926:      0.0003:    YES   
*:     65936-23-4:N(=C1NCCN1)c2c(cc(cc2C)Br)C                                                                                                             :      4.2030:      2.8000:      2.1638:      0.6362:      0.0005:    YES   
*:     65980-97-4:O=C(OC3(C(=O)CO)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C))))CC                                                                            :      6.4350:      2.7000:      3.2165:     -0.5165:      0.0012:    YES   
*:     66063-05-6:O=C(Nc1ccccc1)N(Cc2ccc(cc2)Cl)C3CCCC3                                                                                                   :      8.2690:      4.8200:      4.0815:      0.7385:      0.0009:    YES   
*:     66203-00-7:O=C(Nc2c(OC)c3ccoc3(c(OC)c2(OCCN1CCCC1)))NC                                                                                             :      2.5425:      1.3800:      1.3807:     -0.0007:      0.0009:    YES   
*:     66308-26-7:O=C(OC)NC2=NCC(c1ccccc1(F))N2C                                                                                                          :      1.6055:      1.5300:      0.9388:      0.5912:      0.0005:    YES   
*:     66308-27-8:O=C(OC)NC2=NCC(c1ccccc1Cl)N2C                                                                                                           :      2.2604:      2.0800:      1.2477:      0.8323:      0.0005:    YES   
*:     66432-08-4:O=CNC=Cc1ccc(OC(=O)C)cc1                                                                                                                :      2.4186:      1.3200:      1.3223:     -0.0023:      0.0004:    YES   
*:     66480-64-6:n1nn(c2ccccc12)C3CCCC3                                                                                                                  :      3.1493:      2.6100:      1.6669:      0.9431:      0.0005:    YES   
*:     66516-96-9:N#Cc1ccc(C=CNC=O)cc1                                                                                                                    :      3.2477:      1.6200:      1.7133:     -0.0933:      0.0005:    YES   
*:     66542-37-8:O=C(OCN1C=C(F)C(=O)NC1(=O))CCC                                                                                                          :     -1.1419:      0.4700:     -0.3569:      0.8269:      0.0004:    YES   
*:     66843-01-4:O=C1NC(=O)C(C(=O)N1)(C)CC=C(C)C                                                                                                         :      0.4325:      1.1700:      0.3856:      0.7844:      0.0004:    YES   
*:     66974-92-3:N#CNC(=O)c1ccccc1(N=NN(C)C)                                                                                                             :     -0.0275:      0.8000:      0.1686:      0.6314:      0.0005:    YES   
*:     66999-97-1:O=C(Oc1ccccc1)N2C=C(F)C(=O)NC2(=O)                                                                                                      :     -0.1470:      0.6400:      0.1123:      0.5277:      0.0005:    YES   
*:     67027-56-9:O=C1Nc3ccc(cc3(C(=NC1C)c2ccccc2Cl))[N+](=O)[O-]                                                                                         :      5.6593:      2.7200:      2.8506:     -0.1306:      0.0010:    YES   
*:     67227-56-9:Oc1ccc(cc1)C3c2cc(O)c(O)c(c2CCNC3)Cl                                                                                                    :      6.0736:      2.3900:      3.0460:     -0.6560:      0.0008:    YES   
*:     67309-38-0:NC(Cc1ccccc1)CC(C)C                                                                                                                     :      6.8866:      3.2900:      3.4295:     -0.1395:      0.0003:    YES   
*:     67363-72-8:O=[N+]([O-])c1oc(cc1)C=CBr                                                                                                              :      4.6811:      2.4500:      2.3893:      0.0607:      0.0006:    YES   
*:     67410-39-3:N#CC(=NOP(=O)(OCC)N)c1ccccc1                                                                                                            :      1.3008:      0.7200:      0.7951:     -0.0751:      0.0006:    YES   
*:     67460-68-8:O=[N+]([O-])c1cc(OC)c(cc1(OC))CC(N)C                                                                                                    :      4.1527:      1.7400:      2.1401:     -0.4001:      0.0005:    YES   
*:     67481-22-5:o2c1c(cc(cc1Cl)Cl)c3cc(c(c(c23)Cl)Cl)Cl                                                                                                 :     12.8085:      6.5900:      6.2224:      0.3676:      0.0011:    YES   
*:     67564-91-4:O1C(C)CN(CC1C)CC(C)Cc2ccc(cc2)C(C)(C)C                                                                                                  :     10.9076:      4.9300:      5.3259:     -0.3959:      0.0005:    YES   
*:     67747-09-5:O=C(n1cncc1)N(CCOc2c(cc(cc2Cl)Cl)Cl)CCC                                                                                                 :      8.4886:      4.1000:      4.1850:     -0.0850:      0.0008:    YES   
*:     67856-65-9:O=NN(CCOC)CCOC                                                                                                                          :     -1.8570:     -0.3800:     -0.6942:      0.3142:      0.0002:    YES   
*:     67888-96-4:c1cc(c(cc1Br)c2cc(c(cc2Br)Br)Br)Br                                                                                                      :     14.1937:      7.1000:      6.8757:      0.2243:      0.0008:    YES   
*:     68019-78-3:O=[N+]([O-])c1[nH]cnc1(OC)                                                                                                              :     -0.4208:      0.1300:     -0.0169:      0.1469:      0.0004:    YES   
*:     68359-37-5:N#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)(C))c3ccc(F)c(Oc2ccccc2)c3                                                                                :     12.0488:      5.9500:      5.8641:      0.0859:      0.0011:    YES   
*:     68659-48-3:O=C(OCC(=O)NC(=O)C)c1ccccc1                                                                                                             :      1.6050:      1.2400:      0.9386:      0.3014:      0.0004:    YES   
*:     68902-57-8:n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)SC                                                                                                     :      4.6901:      1.5400:      2.3936:     -0.8536:      0.0005:    YES   
*:     69163-87-7:N(OC)=CCCc1ccccc1                                                                                                                       :      4.1612:      2.1400:      2.1441:     -0.0041:      0.0003:    YES   
*:     69194-89-4:O=C(NN)Nc1ccc(cc1)Cl                                                                                                                    :      1.1793:      0.8700:      0.7378:      0.1322:      0.0004:    YES   
*:     69218-47-9:O=C(OCC)CCn2nnc1ccccc12                                                                                                                 :      2.3756:      1.6000:      1.3020:      0.2980:      0.0004:    YES   
*:     69335-91-7:O=C(O)C(Oc2ccc(Oc1ncc(cc1)C(F)(F)F)cc2)C                                                                                                :      6.3016:      3.1800:      3.1536:      0.0264:      0.0006:    YES   
*:     69519-61-5:O=C1NC(=O)C(C(=O)N1C)(CC(=C)Br)C(C)CC                                                                                                   :      3.0575:      2.4300:      1.6236:      0.8064:      0.0005:    YES   
*:     69530-81-0:n1cc(c(nc1N)N)Cc2cc(OC)c(c(OCC)c2)C(=C)C                                                                                                :      5.6087:      2.6500:      2.8268:     -0.1768:      0.0006:    YES   
*:     69741-91-9:n1nc(oc1N)C(C)CC                                                                                                                        :      1.8092:      0.6200:      1.0349:     -0.4149:      0.0003:    YES   
*:     69741-92-0:n1nc(oc1N)C(C)(C)C                                                                                                                      :      2.0137:      0.4800:      1.1313:     -0.6513:      0.0003:    YES   
*:     69808-72-6:O=C(NCC)c1cc2ccccc2([nH]1)                                                                                                              :      3.4149:      2.3200:      1.7921:      0.5279:      0.0004:    YES   
*:     69945-51-3:n1cc(c(nc1N)N)Cc2ccc(cc2)N(C)C                                                                                                          :      3.7969:      1.8200:      1.9723:     -0.1523:      0.0005:    YES   
*:     69945-58-0:n1cc(c(nc1N)N)Cc2cccc(c2)Cl                                                                                                             :      4.7092:      2.2900:      2.4026:     -0.1126:      0.0005:    YES   
*:     70026-41-4:O=C1C3=C(N=C2C=CC=CN12)CCC3                                                                                                             :     -0.2534:      1.1900:      0.0621:      1.1279:      0.0006:    YES   
*:     70381-44-1:O=C1C(=C(N=C2C=CC=C(N12)C)C)CC                                                                                                          :      2.3019:      1.8600:      1.2672:      0.5928:      0.0004:    YES   
*:     70413-35-3:O=C1C(=C(N=C2C=CC=C(N12)C)CCC)CC                                                                                                        :      3.5398:      2.3700:      1.8511:      0.5189:      0.0005:    YES   
*:     70648-16-7:o2c1cc(ccc1c3c2c(c(cc3Cl)Cl)Cl)Cl                                                                                                       :     11.2728:      6.2300:      5.4981:      0.7319:      0.0011:    YES   
*:     70648-24-7:o2c1c(ccc(c1c3c2c(cc(c3Cl)Cl)Cl)Cl)Cl                                                                                                   :     12.6040:      6.5900:      6.1259:      0.4641:      0.0011:    YES   
*:     70661-85-7:O=S2(=O)(N=C(N(c1ncccc12)C)C)                                                                                                           :      0.1986:     -0.0500:      0.2753:     -0.3253:      0.0004:    YES   
*:     70859-35-7:O=C(Nc2cccc(OCCc1ccccc1)c2)N(C)C                                                                                                        :      6.4137:      3.3900:      3.2065:      0.1835:      0.0006:    YES   
*:     70934-02-0:O=C1c3c(N=C2N1CCC2)cccc3C                                                                                                               :      1.6481:      1.5900:      0.9589:      0.6311:      0.0006:    YES   
*:     70959-61-4:N#Cc1cc(cnc1(OC))c2ccncc2                                                                                                               :      4.7866:      2.0200:      2.4391:     -0.4191:      0.0005:    YES   
*:     70965-23-0:O=C(OC)Cn1nc(nc1)[N+](=O)[O-]                                                                                                           :     -1.2160:     -0.3800:     -0.3919:      0.0119:      0.0004:    YES   
*:     70999-47-2:O=C(OCC)C1=CN=C2N(C1(=O))CCC(C)C2                                                                                                       :      0.7353:      0.6600:      0.5284:      0.1316:      0.0004:    YES   
*:     71006-74-1:O=[N+]([O-])c1nccn1CCCOc2ccccc2                                                                                                         :      4.4570:      2.3800:      2.2836:      0.0964:      0.0006:    YES   
*:     71006-76-3:O=[N+]([O-])c1nccn1CCOCC                                                                                                                :      1.6052:      0.5300:      0.9386:     -0.4086:      0.0004:    YES   
*:     71125-75-2:n1cc(c(nc1N)N)Cc2cc(OC)c(c(OC)c2)n3cccc3                                                                                                :      3.8389:      1.7800:      1.9921:     -0.2121:      0.0008:    YES   
*:     71203-60-6:O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CC                                                                                                         :      3.3668:      1.0500:      1.7695:     -0.7195:      0.0004:    YES   
*:     71203-61-7:O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCC(C)C                                                                                                    :      5.4282:      2.1200:      2.7417:     -0.6217:      0.0005:    YES   
*:     71203-64-0:O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCN(C)CCCC                                                                                                 :      5.4381:      2.0500:      2.7463:     -0.6963:      0.0005:    YES   
*:     71203-66-2:O=S(=O)(c1cc(OC)c(OC)c(OC)c1)CCN(CCCC)CCCC                                                                                              :      7.2949:      3.5500:      3.6221:     -0.0721:      0.0006:    YES   
*:     71225-60-0:O=C(NCCN(CC)CC)c1cc(ccc1(OC))Br                                                                                                         :      6.1870:      3.2000:      3.0995:      0.1005:      0.0005:    YES   
*:     71317-09-4:O=C(NC(=O)C)NCC                                                                                                                         :     -1.5184:     -0.0100:     -0.5345:      0.5245:      0.0002:    YES   
*:     71354-31-9:O=C(O)CCCC(=O)c1ccc(OC)c(c1)Cl                                                                                                          :      5.0482:      2.1700:      2.5624:     -0.3924:      0.0005:    YES   
*:     71585-37-0:O(c1ccc(cc1Cl)Cl)c2ccc(c(c2Cl)Cl)Cl                                                                                                     :     12.8959:      6.2800:      6.2636:      0.0164:      0.0009:    YES   
*:     71585-39-2:O(c1ccc(c(c1Cl)Cl)Cl)c2ccc(c(c2Cl)Cl)Cl                                                                                                 :     14.2270:      6.8200:      6.8914:     -0.0714:      0.0009:    YES   
*:     71759-43-8:O=C(OC)N1C=C(F)C(=O)NC1(=O)                                                                                                             :     -2.9987:     -0.6800:     -1.2327:      0.5527:      0.0003:    YES   
*:     71972-66-2:O=C2c3ccccc3(OC(c1ccccc1)=C2C)                                                                                                          :      6.2541:      3.9200:      3.1312:      0.7888:      0.0007:    YES   
*:     71998-72-6:o2c1cc(cc(c1c3cc(cc(c23)Cl)Cl)Cl)Cl                                                                                                     :     11.4773:      6.3700:      5.5946:      0.7754:      0.0011:    YES   
*:     72111-58-1:N#Cc1nc(c(nc1(C#N))Cl)CC                                                                                                                :      4.2546:      1.7900:      2.1882:     -0.3982:      0.0005:    YES   
*:     72111-60-5:N#Cc1nc(c(nc1(C#N))Cl)CCCC                                                                                                              :      5.4925:      2.8900:      2.7720:      0.1180:      0.0006:    YES   
*:     72178-02-0:O=C(NS(=O)(=O)C)c2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-]                                                                             :      6.9739:      2.9000:      3.4707:     -0.5707:      0.0009:    YES   
*:     72299-07-1:O=C(N1CCCCC1)CC2CCCCC2                                                                                                                  :      4.7998:      3.2000:      2.4453:      0.7547:      0.0003:    YES   
*:     72336-12-0:O=C(NC2c3ccccc3(c1ccccc12))CN(CC)CC                                                                                                     :      7.1423:      3.6400:      3.5501:      0.0899:      0.0008:    YES   
*:     72336-17-5:O=C(NCc1ccccc1)CN(CCC)CCC                                                                                                               :      6.2324:      3.1100:      3.1209:     -0.0109:      0.0004:    YES   
*:     72336-19-7:O=C(NCc1ccccc1)CN2CCCCC2                                                                                                                :      4.6783:      2.2700:      2.3880:     -0.1180:      0.0004:    YES   
*:     72336-22-2:O=C(NC2c3ccccc3(c1ccccc12))CN(CCC)CCC                                                                                                   :      8.3803:      4.6100:      4.1339:      0.4761:      0.0008:    YES   
*:     72430-63-8:O=C1N(c3ccc(cc3(C(=NC1)c2ccc(OC)cc2))Cl)C                                                                                               :      6.1570:      3.1500:      3.0854:      0.0646:      0.0009:    YES   
*:     72570-99-1:O=C(Nc2ccc3c1ccc(cc1Cc3(c2))[N+](=O)[O-])C                                                                                              :      5.4067:      3.0800:      2.7315:      0.3485:      0.0008:    YES   
*:     72619-32-0:O=C(OC)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2)C                                                                                             :      8.0472:      4.0500:      3.9768:      0.0732:      0.0007:    YES   
*:     72732-56-0:n1cc(c(c2c1nc(nc2(N))N)C)Cc3cc(OC)ccc3(OC)                                                                                              :      3.9621:      2.1300:      2.0502:      0.0798:      0.0008:    YES   
*:     72781-91-0:n1c(nc(nc1N)c2ccccc2I)N                                                                                                                 :      1.8215:      1.4100:      1.0407:      0.3693:      0.0006:    YES   
*:     72836-46-5:O=C(OCCN(CC)CC)C=Cc1ccc(OC)cc1                                                                                                          :      5.9828:      3.5500:      3.0033:      0.5467:      0.0005:    YES   
*:     72836-47-6:O=C(OCCN(CC)CC)C=Cc1cc(OC)c(OC)c(OC)c1                                                                                                  :      5.5937:      2.8400:      2.8197:      0.0203:      0.0006:    YES   
*:     72836-48-7:O=C(OCCN(CC)CC)C=Cc1ccc(F)cc1                                                                                                           :      6.6491:      3.5200:      3.3175:      0.2025:      0.0005:    YES   
*:     73090-06-9:O=C1OC3(c2ccccc12)(CCCC3)                                                                                                               :      3.5556:      2.5600:      1.8585:      0.7015:      0.0005:    YES   
*:     73250-68-7:O=C(N(c1ccccc1)C)COc3nc2ccccc2s3                                                                                                        :      5.5000:      3.2300:      2.7755:      0.4545:      0.0008:    YES   
*:     73264-18-3:n1cc(c(nc1N)N)Cc2ccc(OC)c(c2)C                                                                                                          :      4.0069:      1.9100:      2.0713:     -0.1613:      0.0005:    YES   
*:     73264-20-7:n1cc(c(nc1N)N)Cc2ccc(OC)c(c2)C(C)C                                                                                                      :      5.4493:      2.7900:      2.7516:      0.0384:      0.0005:    YES   
*:     73459-03-7:O=C1Oc2c3ccoc3(cc(c2(C=C1))C)                                                                                                           :      3.8751:      2.4100:      2.0092:      0.4008:      0.0007:    YES   
*:     73469-85-9:O=C(NN)Nc1cccc(OC)c1                                                                                                                    :     -0.3465:      0.1700:      0.0182:      0.1518:      0.0003:    YES   
*:     73469-88-2:O=C(NN)Nc1ccccc1Br                                                                                                                      :      1.0308:      0.6600:      0.6677:     -0.0077:      0.0004:    YES   
*:     73469-89-3:O=C(NN)CNc1cccc(c1)Br                                                                                                                   :      1.8542:      0.9600:      1.0561:     -0.0961:      0.0004:    YES   
*:     73469-92-8:O=C(NN)Nc1ccc(O)cc1                                                                                                                     :     -0.9654:     -0.5500:     -0.2737:     -0.2763:      0.0003:    YES   
*:     73469-94-0:O=C(O)c1cccc(c1)NC(=O)NN                                                                                                                :     -1.4250:     -0.1600:     -0.4905:      0.3305:      0.0004:    YES   
*:     73469-95-1:O=C(O)c1ccc(cc1)NC(=O)NN                                                                                                                :     -1.4250:     -0.2100:     -0.4905:      0.2805:      0.0004:    YES   
*:     73576-30-4:n1cc(c(nc1N)N)Cc2cc(c(OC)c(c2)C)C                                                                                                       :      4.8303:      2.1900:      2.4597:     -0.2697:      0.0005:    YES   
*:     73590-58-6:O=S(c1nc2cc(OC)ccc2([nH]1))Cc3ncc(c(OC)c3C)C                                                                                            :      5.3537:      2.2300:      2.7065:     -0.4765:      0.0008:    YES   
*:     74051-80-2:O=C1C(=C(O)CC(C1)CC(C)SCC)C(=NOCC)CCC                                                                                                   :      7.1361:      4.3800:      3.5471:      0.8329:      0.0005:    YES   
*:     74099-07-3:O=C(NN)Nc1ccc(OCC)cc1                                                                                                                   :      0.2725:      0.5300:      0.3101:      0.2199:      0.0004:    YES   
*:     74099-08-4:O=C(NN)Nc2cccc1ccccc12                                                                                                                  :      1.9184:      0.9000:      1.0864:     -0.1864:      0.0005:    YES   
*:     74134-16-0:O=C2c1ccccc1S(=O)(=O)c3cc(ccc23)NC(=O)C                                                                                                 :      3.1278:      2.3500:      1.6568:      0.6932:      0.0008:    YES   
*:     74255-46-2:O=C(NN)NC(C)(C)C                                                                                                                        :     -1.2590:     -0.8100:     -0.4122:     -0.3978:      0.0002:    YES   
*:     74472-46-1:c1c(cc(cc1Cl)Cl)c2c(c(cc(c2Cl)Cl)Cl)Cl                                                                                                  :     15.2451:      7.3700:      7.3715:     -0.0015:      0.0009:    YES   
*:     74550-87-1:O=[N+]([O-])c1cnc(n1C)C2CC2                                                                                                             :      2.0971:      1.0000:      1.1707:     -0.1707:      0.0004:    YES   
*:     74553-29-0:O=Cc1cc(ccc1Br)Br                                                                                                                       :      5.8976:      3.3500:      2.9630:      0.3870:      0.0004:    YES   
*:     74738-17-3:N#Cc1c[nH]cc1c2cccc(c2Cl)Cl                                                                                                             :      7.4889:      3.8600:      3.7135:      0.1465:      0.0007:    YES   
*:     75225-51-3:O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(C)CC(OC(=O)C(C)CC)C12)C                                                                                  :      8.3828:      4.0400:      4.1351:     -0.0951:      0.0006:    YES   
*:     75330-75-5:O=C3OC(CCC2C(C=CC1=CC(C)CC(OC(=O)C(C)CC)C12)C)CC(O)C3                                                                                   :      7.6690:      4.2600:      3.7985:      0.4615:      0.0008:    YES   
*:     75584-60-0:O=C(OCC)C(n2nnc1ccccc12)C                                                                                                               :      2.5801:      1.8700:      1.3984:      0.4716:      0.0004:    YES   
*:     75773-74-9:O=Nc1ccc(O)c(N)c1                                                                                                                       :     -0.3563:      0.0300:      0.0136:      0.0164:      0.0003:    YES   
*:     75841-89-3:n1nc(ccc1Nn2c(ccc2C)C)N3CCCC3                                                                                                           :      2.9171:      2.4500:      1.5574:      0.8926:      0.0006:    YES   
*:     75841-91-7:n1nc(ccc1Nn2c(ccc2C)C)N3CCN(C)CC3                                                                                                       :      2.5124:      1.9400:      1.3665:      0.5735:      0.0006:    YES   
*:     75841-94-0:OCCN(c1nnc(cc1)Nn2c(ccc2C)C)CCO                                                                                                         :      2.6128:      1.0600:      1.4139:     -0.3539:      0.0005:    YES   
*:     75841-95-1:OCCN(c1nnc(cc1)Nn2c(ccc2C)C)CC(O)C                                                                                                      :      3.4363:      1.3000:      1.8022:     -0.5022:      0.0005:    YES   
*:     75841-97-3:OC(C)CN(c1nnc(cc1)Nn2c(ccc2C)C)CC(O)C                                                                                                   :      4.2597:      1.5500:      2.1906:     -0.6406:      0.0005:    YES   
*:     75842-04-5:n1nc(ccc1Nn2c(ccc2C)C)N(C)CCOC                                                                                                          :      3.6308:      2.1600:      1.8940:      0.2660:      0.0005:    YES   
*:     75852-16-3:O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCI                                                                                                    :      3.8959:      1.3900:      2.0190:     -0.6290:      0.0007:    YES   
*:     75852-19-6:O=C(N(c1ccc(cc1)S(=O)(=O)N(C)C)C)CCCCC                                                                                                  :      5.3622:      2.1600:      2.7105:     -0.5505:      0.0005:    YES   
*:     76352-13-1:O=C(NC3CC2N(Cc1ccccc1)C(CC2)C3)c4cccc(OC)c4(OC)                                                                                         :      7.3661:      3.2400:      3.6556:     -0.4156:      0.0013:    YES   
*:     76529-47-0:O=[N+]([O-])c1c(ncn1C)I                                                                                                                 :      1.3615:      1.2900:      0.8237:      0.4663:      0.0005:    YES   
*:     76542-54-6:N#CC(=Cc1oc(cc1)SC)C(=O)OC                                                                                                              :      4.7995:      2.6100:      2.4451:      0.1649:      0.0006:    YES   
*:     77269-58-0:O=C(O)Cc2ccc(OCCc1ccccc1)c(c2)Cl                                                                                                        :      8.3595:      3.5300:      4.1241:     -0.5941:      0.0006:    YES   
*:     77298-35-2:N#CCCCCOC(=O)c1ccccc1                                                                                                                   :      4.9607:      2.0400:      2.5212:     -0.4812:      0.0005:    YES   
*:     77314-75-1:n1ccc(cc1N)c2nc(n[nH]2)N                                                                                                                :     -0.9712:      0.1100:     -0.2764:      0.3864:      0.0004:    YES   
*:     77317-65-8:O=C1NC(=C(C(=O)N1(OC))Br)C                                                                                                              :     -0.8003:     -0.3000:     -0.1958:     -0.1042:      0.0004:    YES   
*:     77317-66-9:O=C1NC(=C(C(=O)N1(OCC))Br)C                                                                                                             :     -0.1813:      0.1100:      0.0961:      0.0139:      0.0004:    YES   
*:     77317-70-5:O=C1NC(=C(C(=O)N1(OCC=C))Br)C                                                                                                           :      0.1727:      0.3200:      0.2630:      0.0570:      0.0004:    YES   
*:     77317-74-9:O=C1NC(=C(C(=O)N1(OCC(C)C))Br)C                                                                                                         :      1.2611:      1.2300:      0.7764:      0.4536:      0.0004:    YES   
*:     77317-75-0:O=C1NC(=C(C(=O)N1(OCCCCC))Br)C                                                                                                          :      1.6756:      1.6900:      0.9718:      0.7182:      0.0004:    YES   
*:     77317-86-3:N#CSC=1C(=O)N(OCCC)C(=O)NC=1C                                                                                                           :     -0.3661:     -0.2200:      0.0089:     -0.2289:      0.0005:    YES   
*:     77317-87-4:O=C1NC(=C(C(=O)N1(OCCC))Br)CCC                                                                                                          :      1.6756:      1.7300:      0.9718:      0.7582:      0.0004:    YES   
*:     78233-99-5:n1cc(c(nc1N)N)Cc3ccc(OC)c(OCc2ccccc2)c3                                                                                                 :      5.6628:      2.4400:      2.8523:     -0.4123:      0.0008:    YES   
*:     78508-45-9:O=C(N)Nc1ccc(F)c(c1)C                                                                                                                   :      2.3713:      1.5900:      1.3000:      0.2900:      0.0003:    YES   
*:     78834-86-3:N(c1cccc(c1Cl)Br)=C2NCCN2                                                                                                               :      3.8873:      2.0500:      2.0149:      0.0351:      0.0005:    YES   
*:     78834-88-5:N(c1cccc(c1Br)Br)=C2NCCN2                                                                                                               :      3.9432:      2.1600:      2.0413:      0.1187:      0.0005:    YES   
*:     79538-32-2:O=C(OCc1c(F)c(F)c(c(F)c1(F))C)C2C(C=C(C(F)(F)F)Cl)C2(C)(C)                                                                              :     12.9546:      6.5000:      6.2913:      0.2087:      0.0007:    YES   
*:     79902-63-9:O=C3OC(CCC2C(C=CC1=CC(C)CC(OC(=O)C(C)(C)CC)C12)C)CC(O)C3                                                                                :      8.4924:      4.6800:      4.1868:      0.4932:      0.0008:    YES   
*:     79983-71-4:OC(c1ccc(cc1Cl)Cl)(Cn2ncnc2)CCCC                                                                                                        :      8.3403:      3.9000:      4.1151:     -0.2151:      0.0006:    YES   
*:     80060-09-9:O(c1ccccc1)c2cc(c(NC(NC(C)(C)C)=S)c(c2)C(C)C)C(C)C                                                                                      :     13.2503:      6.0000:      6.4308:     -0.4308:      0.0007:    YES   
*:     80431-15-8:O=C(NN1CC=CCC1)c2cccs2                                                                                                                  :      2.5307:      1.8800:      1.3752:      0.5048:      0.0004:    YES   
*:     80563-87-7:O=C(OC)c1c(cccc1Cl)[N+](=O)[O-]                                                                                                         :      3.9765:      2.2100:      2.0570:      0.1530:      0.0005:    YES   
*:     80616-57-5:O=C(Nc1n[nH]c(n1)NC(=O)CC)CC                                                                                                            :     -1.7615:      0.0700:     -0.6492:      0.7192:      0.0004:    YES   
*:     80680-06-4:Fc1ccc(cc1)C4c2ccc(cc2C(N3CCN(CCO)CC3)C4)C(F)(F)F                                                                                       :     10.3213:      4.3900:      5.0494:     -0.6594:      0.0013:    YES   
*:     80916-23-0:O=C(OCC(O)(C)COc1cccc2ccccc12)C(=C)C                                                                                                    :      7.2297:      3.7700:      3.5913:      0.1787:      0.0006:    YES   
*:     80929-58-4:O=C(OCOC(=O)C(C)(C)C)C3=C(COC(=O)C)CSC2N3(C(=O)C2(NC(=O)CSc1ccncc1))                                                                    :      3.1573:      1.6300:      1.6706:     -0.0406:      0.0010:    YES   
*:     81020-79-3:N#CC(C#N)=Cc1oc(cc1)C                                                                                                                   :      4.7508:      2.0300:      2.4222:     -0.3922:      0.0006:    YES   
*:     81060-11-9:Fc2ccc(c(N=C1NCCN1)c2)Cl                                                                                                                :      2.9718:      1.5200:      1.5832:     -0.0632:      0.0005:    YES   
*:     81335-37-7:O=C(O)c2cc3ccccc3(nc2(C1=NC(C(=O)N1)(C)C(C)C))                                                                                          :      3.2846:      1.8600:      1.7307:      0.1293:      0.0008:    YES   
*:     81437-10-7:n1cc(OCC)c[nH]1                                                                                                                         :      0.6860:      0.8000:      0.5051:      0.2949:      0.0002:    YES   
*:     81592-05-4:N#Cc2ccc(OC(=O)CNC(=O)c1ccccc1)cc2                                                                                                      :      5.0913:      2.1100:      2.5828:     -0.4728:      0.0007:    YES   
*:     81592-09-8:O=C(Oc1cccc(c1)NC(=O)C)CNC(=O)c2ccccc2                                                                                                  :      4.0522:      1.7000:      2.0927:     -0.3927:      0.0007:    YES   
*:     81592-12-3:N#Cc2cccc(OC(=O)CNC(=O)c1ccccc1)c2                                                                                                      :      5.0913:      2.1100:      2.5828:     -0.4728:      0.0007:    YES   
*:     81777-89-1:O=C1N(OCC1(C)C)Cc2ccccc2Cl                                                                                                              :      4.9816:      2.5000:      2.5310:     -0.0310:      0.0005:    YES   
*:     81792-73-6:O=C(NS(=O)(=O)c1ccccc1(N))C(C)C                                                                                                         :      2.0629:      1.1700:      1.1545:      0.0155:      0.0004:    YES   
*:     81792-79-2:O=C(NS(=O)(=O)c1ccc(cc1(N))C)C(CC)CC                                                                                                    :      4.1242:      2.1800:      2.1267:      0.0533:      0.0005:    YES   
*:     81792-82-7:O=C(NS(=O)(=O)c1ccc(cc1(N))Cl)C(CC)CC                                                                                                   :      4.6319:      2.5300:      2.3661:      0.1639:      0.0006:    YES   
*:     81793-03-5:O=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(CC)CC                                                                                              :      3.8365:      2.1700:      1.9910:      0.1790:      0.0006:    YES   
*:     81793-04-6:O=C(NS(=O)(=O)c1ccc(cc1[N+](=O)[O-])C)C(CC)CC                                                                                           :      4.6599:      2.6700:      2.3793:      0.2907:      0.0006:    YES   
*:     81872-10-8:O=C(O)C2N(C(=O)C(C)CSC(=O)c1ccccc1)CC(C2)Sc3ccccc3                                                                                      :      9.0124:      4.4000:      4.4320:     -0.0320:      0.0009:    YES   
*:     82249-23-8:O=[N+]([O-])c1nccn1CC(O)COCCCC                                                                                                          :      2.6485:      1.1100:      1.4307:     -0.3207:      0.0004:    YES   
*:     82774-00-3:O=C(ON=C(C)SC)N(C)SN(C(=O)c1ccc(cc1)C)C                                                                                                 :      4.3930:      2.5000:      2.2534:      0.2466:      0.0005:    YES   
*:     82775-80-2:[O-][n+]2onc(c2(c1ccccc1))Cl                                                                                                            :      6.9664:      2.8200:      3.4671:     -0.6471:      0.0010:    YES   
*:     82775-81-3:[O-][n+]2onc(c1ccccc1)c2Cl                                                                                                              :      6.7619:      2.7000:      3.3707:     -0.6707:      0.0010:    YES   
*:     82784-14-3:O=C(ON=C(C)SC)N(C)SN(C(=O)c1c(cccc1Cl)Cl)C                                                                                              :      6.0273:      2.6000:      3.0242:     -0.4242:      0.0007:    YES   
*:     83040-20-4:O=C(O)C1C(C(=O)O)C(C)(C)N(=O)C1(C)(C)                                                                                                   :      0.5029:      0.4600:      0.4188:      0.0412:      0.0004:    YES   
*:     83073-36-3:O=C(c1ccc(cc1)Cl)c2c(cc3n2CCC3(C(=O)O))C                                                                                                :      6.1857:      3.6000:      3.0989:      0.5011:      0.0008:    YES   
*:     83073-37-4:O=C(O)C3c2cc(c(C(=O)c1ccc(F)cc1)n2CC3)CC                                                                                                :      5.9451:      3.6300:      2.9855:      0.6445:      0.0008:    YES   
*:     83118-51-8:FC(F)(F)c1ccc2c(c1)C3CC2CC3(N)                                                                                                          :      5.8391:      3.0200:      2.9355:      0.0845:      0.0006:    YES   
*:     83128-50-1:O=C1NC(=O)C(C(=O)N1C)CC                                                                                                                 :     -1.5684:      0.1500:     -0.5581:      0.7081:      0.0003:    YES   
*:     83157-96-4:n1cc(c(nc1N)N)Cc2c(c(OC)cc(OC)c2Cl)Cl                                                                                                   :      5.4466:      2.5500:      2.7504:     -0.2004:      0.0006:    YES   
*:     83158-00-3:Oc1cc(cc(O)c1(OC))Cc2cnc(nc2(N))N                                                                                                       :      1.5563:     -0.0400:      0.9156:     -0.9556:      0.0005:    YES   
*:     83158-02-5:n1cc(c(nc1N)N)Cc4cc(OCc2ccccc2)c(OC)c(OCc3ccccc3)c4                                                                                     :      9.0446:      3.8900:      4.4473:     -0.5573:      0.0015:    YES   
*:     83158-03-6:n1cc(c(nc1N)N)Cc2cc(OCCCC)c(OC)cc2C                                                                                                     :      5.4647:      2.7800:      2.7589:      0.0211:      0.0005:    YES   
*:     83158-04-7:n1cc(c(nc1N)N)Cc2cc(c(OC)c(c2)Cl)Cl                                                                                                     :      5.8457:      2.7800:      2.9386:     -0.1586:      0.0006:    YES   
*:     83166-75-0:OC(c1ccc(cc1(OC))Cc2cnc(nc2(N))N)(C)C                                                                                                   :      4.6358:      1.3800:      2.3679:     -0.9879:      0.0005:    YES   
*:     83166-77-2:N#CCOc1c(OC)cc(cc1(OC))Cc2cnc(nc2(N))N                                                                                                  :      2.7647:      0.7200:      1.4855:     -0.7655:      0.0006:    YES   
*:     83657-22-1:OC(C(=Cc1ccc(cc1)Cl)n2ncnc2)C(C)(C)C                                                                                                    :      7.9766:      3.6700:      3.9436:     -0.2736:      0.0006:    YES   
*:     83704-27-2:o2c1c(cccc1Cl)c3c2c(c(cc3Cl)Cl)Cl                                                                                                       :     11.2728:      6.3100:      5.4981:      0.8119:      0.0011:    YES   
*:     83704-55-6:o2c1c(cc(cc1Cl)Cl)c3c2c(c(cc3Cl)Cl)Cl                                                                                                   :     12.6040:      6.2400:      6.1259:      0.1141:      0.0011:    YES   
*:     83870-87-5:O=C(O)C(NS(=O)(=O)c1ccccc1)CCC(=O)N                                                                                                     :      0.3808:      0.3300:      0.3612:     -0.0312:      0.0005:    YES   
*:     83905-01-5:O=C3OC(CC)C(O)(C)C(O)C(N(C)CC(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1(O))C(C)C(OC2OC(C)C(O)C(OC)(C)C2)C3C)C                                     :     10.2053:      4.0200:      4.9947:     -0.9747:      0.0011:    YES   
*:     83992-70-5:O(c1ccc(c(c1)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl                                                                                           :     15.7626:      7.3100:      7.6156:     -0.3056:      0.0010:    YES   
*:     83992-75-0:O(c1cc(c(cc1Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl                                                                                         :     16.8893:      7.8100:      8.1470:     -0.3370:      0.0011:    YES   
*:     84057-96-5:Fc1ccc(cc1)CCOCCOc2ccc(OCC(O)CNC(C)C)cc2                                                                                                :      9.4371:      3.7000:      4.6324:     -0.9324:      0.0007:    YES   
*:     84174-21-0:O=NN(C)Cc1ccc(F)cc1                                                                                                                     :      2.1668:      1.6700:      1.2035:      0.4665:      0.0003:    YES   
*:     84174-24-3:O=NN(C)Cc1ccc(cc1)[N+](=O)[O-]                                                                                                          :      1.4118:      0.8200:      0.8474:     -0.0274:      0.0005:    YES   
*:     84226-14-2:O=C(NCC1N(CC)CCC1)c2c(OC)ccc(c2(O))Br                                                                                                   :      5.2618:      2.0000:      2.6632:     -0.6632:      0.0006:    YES   
*:     84368-16-1:O=C(OC)C2C(C=C1C(=O)SCC1)C2(C)(C)                                                                                                       :      4.5387:      2.3300:      2.3222:      0.0078:      0.0004:    YES   
*:     84640-26-6:O=C(OCc1cccc(c1)Cl)N(C)C                                                                                                                :      4.6788:      2.8200:      2.3882:      0.4318:      0.0004:    YES   
*:     84640-28-8:O=C(OCc1cccc(c1)N(C)C)N(C)C                                                                                                             :      3.7664:      2.2800:      1.9579:      0.3221:      0.0004:    YES   
*:     84640-39-1:O=C(OCc1ccc(cc1)SC)N(C)C                                                                                                                :      5.0489:      2.8600:      2.5628:      0.2972:      0.0004:    YES   
*:     84952-62-5:c1ccc(cc1)C(CNC)CC(C)C                                                                                                                  :      7.7101:      3.7600:      3.8178:     -0.0578:      0.0004:    YES   
*:     85432-37-7:O=C1N=C(OC(C)C)NC(=O)C1(c2ccccc2)CC                                                                                                     :      3.3447:      1.7900:      1.7590:      0.0310:      0.0005:    YES   
*:     85445-03-0:O=C1N=C(OC(C)C)NC(=O)C1(CC)CC                                                                                                           :      1.1119:      1.4400:      0.7060:      0.7340:      0.0004:    YES   
*:     85544-41-8:n1cc(c(nc1N)N)Cc2ccc(OCC)c(OC)c2                                                                                                        :      3.6078:      1.3400:      1.8831:     -0.5431:      0.0005:    YES   
*:     85544-43-0:n1cc(c(nc1N)N)Cc2ccc(OC)c(c2)I                                                                                                          :      3.7786:      2.0900:      1.9637:      0.1263:      0.0007:    YES   
*:     85544-46-3:n1cc(c(nc1N)N)Cc2ccc(OC)c(c2)N(C)C                                                                                                      :      3.6023:      1.6800:      1.8805:     -0.2005:      0.0005:    YES   
*:     85544-51-0:n1cc(c(nc1N)N)Cc2cc(ccc2(OC))Br                                                                                                         :      4.5706:      2.4400:      2.3372:      0.1028:      0.0005:    YES   
*:     85653-87-8:O=C1C3=C(NC2N1C(=CCC2)C)CCC3                                                                                                            :      1.1000:      1.2000:      0.7004:      0.4996:      0.0005:    YES   
*:     85653-88-9:O=C2C3=C(NC1N2(C=C(C)CC1))CCC3                                                                                                          :      1.3045:      1.2200:      0.7968:      0.4232:      0.0005:    YES   
*:     85729-23-3:O=C(NC)c2c[nH]c1ccccc12                                                                                                                 :      2.5914:      1.2500:      1.4038:     -0.1538:      0.0004:    YES   
*:     85911-77-9:O=C(Nc1ccc(cc1)CCC)N(C)C                                                                                                                :      4.5800:      2.5500:      2.3416:      0.2084:      0.0004:    YES   
*:     85918-31-6:O(c1ccc(c(c1)Cl)Cl)c2ccc(c(c2Cl)Cl)Cl                                                                                                   :     13.1003:      6.5100:      6.3600:      0.1500:      0.0009:    YES   
*:     85918-33-8:O(c1ccccc1)c2c(cc(c(c2Cl)Cl)Cl)Cl                                                                                                       :     11.7692:      5.8800:      5.7322:      0.1478:      0.0008:    YES   
*:     86017-96-1:N#CC(C#N)=NNc1ccc(cc1)C(=O)CCl                                                                                                          :      3.5258:      2.1500:      1.8445:      0.3055:      0.0007:    YES   
*:     86230-37-7:O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(C(=O)c3ccc(cc3)Cl)C                                                                                   :      7.4691:      4.0000:      3.7042:      0.2958:      0.0010:    YES   
*:     86845-62-7:O=[N+]([O-])c1nc(c(nc1(N))NCCO)Cl                                                                                                       :      0.3515:      0.1200:      0.3474:     -0.2274:      0.0005:    YES   
*:     86886-77-3:O=C(Nc1ccc(c(c1)Cl)Cl)CCc2ccccc2                                                                                                        :      9.6752:      4.8500:      4.7447:      0.1053:      0.0007:    YES   
*:     87130-47-0:O=C(OC(CBr)CBr)Nc1ccc(OCC)c(OCC)c1                                                                                                      :      6.5616:      3.5000:      3.2762:      0.2238:      0.0006:    YES   
*:     87340-61-2:O=C(OCc1ccc(cc1)C(=O)N)N(C)C                                                                                                            :      1.8645:      0.7700:      1.0609:     -0.2909:      0.0004:    YES   
*:     87374-78-5:O=C(Oc1cc(OCC#C)c(cc1Cl)Cl)N2CCCCC2                                                                                                     :      7.7312:      4.2500:      3.8278:      0.4222:      0.0007:    YES   
*:     87418-35-7:FC1CC(OC1(CO))n3cnc2c(ncnc23)N                                                                                                          :     -0.7669:      0.0800:     -0.1801:      0.2601:      0.0005:    YES   
*:     87469-43-0:O=C2Nc1c(ncn1CCOCC)C(=N)N2C                                                                                                             :     -1.6039:     -0.4000:     -0.5748:      0.1748:      0.0004:    YES   
*:     87469-54-3:O=C1Nc2ncn(c2(C(=N)N1C))CCOc3ccc(cc3)Br                                                                                                 :      1.4238:      1.2500:      0.8531:      0.3969:      0.0008:    YES   
*:     87653-22-3:O=C(NC)NCCCCN1N=C(C=CC1(=O))c2ccccc2                                                                                                    :      2.0561:      1.2300:      1.1513:      0.0787:      0.0006:    YES   
*:     87653-23-4:O=C(NCC)NCCCCN1N=C(C=CC1(=O))c2ccccc2                                                                                                   :      2.6751:      1.8300:      1.4432:      0.3868:      0.0006:    YES   
*:     87653-35-8:O=C1C=CC(=NN1CCCCNC(=O)N(C)C)c2ccccc2                                                                                                   :      2.6751:      1.5800:      1.4432:      0.1368:      0.0006:    YES   
*:     87666-26-0:O=C(N)NCCCN1N=C(C=CC1(=O))c2ccccc2                                                                                                      :      0.8182:      0.6900:      0.5675:      0.1225:      0.0006:    YES   
*:     87666-27-1:O=C(NC)NCCCN1N=C(C=CC1(=O))c2ccccc2                                                                                                     :      1.4371:      1.1600:      0.8594:      0.3006:      0.0006:    YES   
*:     87666-28-2:O=C(NCC)NCCCN1N=C(C=CC1(=O))c2ccccc2                                                                                                    :      2.0561:      1.6800:      1.1513:      0.5287:      0.0006:    YES   
*:     87666-30-6:O=C1C=CC(=NN1CCCNC(=O)N(C)C)c2ccccc2                                                                                                    :      2.0561:      1.6100:      1.1513:      0.4587:      0.0006:    YES   
*:     87743-55-3:O=C(OC)Nc1cccc(c1)C(=O)C                                                                                                                :      2.2691:      1.6300:      1.2518:      0.3782:      0.0004:    YES   
*:     87789-49-9:Fc1nc(ncc1)N2CCNCC2                                                                                                                     :      1.0962:      0.9700:      0.6986:      0.2714:      0.0003:    YES   
*:     87885-53-8:O=C(OC)c1nc(cnc1[N+](=O)[O-])NCC(O)CO                                                                                                   :     -1.0093:     -0.1000:     -0.2944:      0.1944:      0.0005:    YES   
*:     88058-85-9:Oc1ccc2c(c1)C3OCCN(CCC)C3(CC2)                                                                                                          :      4.6539:      2.4400:      2.3765:      0.0635:      0.0006:    YES   
*:     88203-03-6:O=C(N)c1ccccc1(NC(=O)C(Cl)Cl)                                                                                                           :      3.8979:      1.6800:      2.0199:     -0.3399:      0.0005:    YES   
*:     88203-04-7:N#CCNc1ccccc1(C(=O)C)                                                                                                                   :      3.7172:      1.5800:      1.9347:     -0.3547:      0.0004:    YES   
*:     88203-07-0:O=C(N)CNc1ccccc1(OC)                                                                                                                    :      1.5006:      0.7800:      0.8893:     -0.1093:      0.0003:    YES   
*:     88695-06-1:O=C1Nc3cc(c(cc3(C(=NC1)c2ccccc2(F)))Cl)Cl                                                                                               :      7.3310:      3.6300:      3.6391:     -0.0091:      0.0009:    YES   
*:     88793-46-8:O=[N+]([O-])c1nc(c(nc1(N))NCC(O)CO)Cl                                                                                                   :      0.1569:     -0.2200:      0.2556:     -0.4756:      0.0005:    YES   
*:     88837-70-1:O=[N+]([O-])C(C)C(c1ccccc1)c2ccccc2                                                                                                     :      9.2406:      3.9100:      4.5397:     -0.6297:      0.0006:    YES   
*:     89075-54-7:n1ccc2[nH]c(nc2(c1))c3c(OC)cccc3(OC)                                                                                                    :      3.6975:      1.6600:      1.9254:     -0.2654:      0.0007:    YES   
*:     89083-18-1:O=C(Nc1nc(NCC(O)CO)c(nc1[N+](=O)[O-])Cl)C                                                                                               :      0.1118:      0.0000:      0.2343:     -0.2343:      0.0006:    YES   
*:     89083-22-7:O=C(Nc1nc(c(nc1[N+](=O)[O-])Cl)N2CCN(C)CC2)C                                                                                            :      1.4271:      0.5000:      0.8547:     -0.3547:      0.0006:    YES   
*:     89145-29-9:O=C(OCC)NC2=NCC(c1cccc(F)c1)N2C                                                                                                         :      2.2244:      1.8400:      1.2307:      0.6093:      0.0005:    YES   
*:     89246-38-8:N#Cc1ccc(cc1)CC(=O)Nc2ccccc2                                                                                                            :      6.5690:      2.8200:      3.2797:     -0.4597:      0.0006:    YES   
*:     89246-40-2:N#Cc1cccc(c1)NC(=O)Cc2ccccc2                                                                                                            :      6.5690:      2.7500:      3.2797:     -0.5297:      0.0006:    YES   
*:     89690-74-4:O=C(Nc1nc(NC(O)CC(O)CO)c(nc1[N+](=O)[O-])Cl)C                                                                                           :     -0.0828:     -0.6600:      0.1425:     -0.8025:      0.0006:    YES   
*:     89770-35-4:n2c(nc(c1ccccc1)c3ccccc23)NC                                                                                                            :      5.8797:      3.5800:      2.9546:      0.6254:      0.0007:    YES   
*:     89770-36-5:n1nc(OCCCC)ccc1                                                                                                                         :      2.9978:      1.8000:      1.5954:      0.2046:      0.0002:    YES   
*:     89811-25-6:O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCC(C)C                                                                                                    :      4.4912:      2.2300:      2.2997:     -0.0697:      0.0007:    YES   
*:     89843-47-0:O=[N+]([O-])c1ccc2[nH]cnc2(c1)                                                                                                          :      2.0485:      1.5000:      1.1477:      0.3523:      0.0005:    YES   
*:     89892-78-4:C1(=C(C)SSC1=S)CCC                                                                                                                      :      6.6359:      3.3900:      3.3112:      0.0788:      0.0002:    YES   
*:     89894-13-3:O=C(O)COc1ccc(c(c1)[N+](=O)[O-])Cl                                                                                                      :      3.1630:      1.8500:      1.6733:      0.1767:      0.0006:    YES   
*:     90147-19-6:O=C(OCCCC)C=Cc1oc(cc1)[N+](=O)[O-]                                                                                                      :      4.4967:      2.8300:      2.3023:      0.5277:      0.0007:    YES   
*:     90147-31-2:O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCCC                                                                                                       :      3.6677:      1.8600:      1.9114:     -0.0514:      0.0006:    YES   
*:     90467-88-2:N#CN=[N+]([O-])C(C)(C)C                                                                                                                 :      2.1574:      1.4000:      1.1991:      0.2009:      0.0004:    YES   
*:     90875-63-1:O=C(Nc1cc(ccc1S(=O)(=O)N)Cl)C(C)C                                                                                                       :      3.1895:      1.8700:      1.6859:      0.1841:      0.0005:    YES   
*:     91182-09-1:O=C(C=Cc1oc(cc1)[N+](=O)[O-])NCCCC                                                                                                      :      4.2867:      2.3600:      2.2033:      0.1567:      0.0007:    YES   
*:     91445-76-0:O=C(O)CCC1=NS(=O)(=O)c2cc(ccc2(N1))Br                                                                                                   :      1.2318:      0.9300:      0.7626:      0.1674:      0.0006:    YES   
*:     91551-85-8:O=C(O)CCC1=NS(=O)(=O)c2cc(ccc2(N1))Cl                                                                                                   :      1.1759:      0.6900:      0.7362:     -0.0462:      0.0006:    YES   
*:     91937-67-6:N#CC(C#N)=Cc1oc(cc1)Cl                                                                                                                  :      5.2585:      2.1700:      2.6616:     -0.4916:      0.0007:    YES   
*:     92598-84-0:O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccccc2)CC)c3ccccc3                                                                                         :      9.1854:      4.3700:      4.5137:     -0.1437:      0.0010:    YES   
*:     92598-90-8:O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccc(cc2)Cl)CC)c3ccccc3                                                                                     :     10.5166:      4.9000:      5.1415:     -0.2415:      0.0011:    YES   
*:     92622-09-8:O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccccc2)CC)c3cccc(c3)Cl                                                                                     :     10.5166:      5.0800:      5.1415:     -0.0615:      0.0011:    YES   
*:     92712-47-5:n1nc(n[nH]1)CCCCCCC                                                                                                                     :      2.1424:      2.0100:      1.1920:      0.8180:      0.0002:    YES   
*:     92936-20-4:O(C)C(c1ccccc1)C(NC)C                                                                                                                   :      5.4541:      1.9600:      2.7539:     -0.7939:      0.0003:    YES   
*:     93371-55-2:O=C(O)C(c1ccc(cc1)c2ccccc2)C(O)(C)C                                                                                                     :      8.2608:      3.2500:      4.0776:     -0.8276:      0.0006:    YES   
*:     93414-41-6:O=Cc2ccc(OCCOC(=O)c1ccccc1Cl)c(OC)c2                                                                                                    :      6.6774:      3.2100:      3.3308:     -0.1208:      0.0007:    YES   
*:     93414-43-8:O=Cc2ccc(OCCOC(=O)c1ccc(cc1)Cl)c(OC)c2                                                                                                  :      6.8819:      3.7100:      3.4273:      0.2827:      0.0007:    YES   
*:     93414-50-7:ON=Cc1ccc(OCCO)c(OC)c1                                                                                                                  :      1.3115:      0.8200:      0.8001:      0.0199:      0.0004:    YES   
*:     93414-59-6:O=C(NCCN(CC)CC)c1cc(F)c(N)cc1(OC)                                                                                                       :      4.2479:      2.2800:      2.1850:      0.0950:      0.0005:    YES   
*:     93414-62-1:O=C(NCC1CN(CC)CC1)c2cc(ccc2(OC))S(=O)(=O)N                                                                                              :      2.3854:      0.6400:      1.3066:     -0.6666:      0.0006:    YES   
*:     93414-64-3:O=C(NCC1CN(CC)CC1)c2cc(c(N)cc2(OC))S(=O)(=O)N                                                                                           :      1.3618:      0.6600:      0.8239:     -0.1639:      0.0006:    YES   
*:     93450-23-8:O=C(OCCN1CCCCC1)Nc2cccc(c2)COCCCC                                                                                                       :      5.9415:      3.7300:      2.9838:      0.7462:      0.0006:    YES   
*:     94339-59-0:O(c1ccc(c(c1)Cl)Cl)c2cc(c(c(c2)Cl)Cl)Cl                                                                                                 :     13.3048:      6.8300:      6.4565:      0.3735:      0.0009:    YES   
*:     94339-60-3:O(c1cc(c(c(c1)Cl)Cl)Cl)c2ccc(c(c2Cl)Cl)Cl                                                                                               :     14.4315:      6.9900:      6.9878:      0.0022:      0.0009:    YES   
*:     94361-06-5:OC(c1ccc(cc1)Cl)(Cn2ncnc2)C(C)C3CC3                                                                                                     :      6.5098:      2.9000:      3.2518:     -0.3518:      0.0007:    YES   
*:     94452-21-8:O=C1NC=C(F)C(=O)N1C(=O)CCC                                                                                                              :     -0.9473:      0.6700:     -0.2652:      0.9352:      0.0004:    YES   
*:     94497-46-8:O=C(Nc1ccc(c(c1)Cl)Cl)COC                                                                                                               :      5.1865:      2.7700:      2.6277:      0.1423:      0.0005:    YES   
*:     94641-11-9:O=S(=O)(N)c2nc1ccc(N)cc1s2                                                                                                              :      0.5584:      0.5200:      0.4450:      0.0750:      0.0005:    YES   
*:     94723-89-4:O=C(C=Cc1ccc(cc1)CC)C                                                                                                                   :      6.5667:      3.2600:      3.2786:     -0.0186:      0.0004:    YES   
*:     94789-37-4:N#Cc1nccc(n1)OC                                                                                                                         :      1.1114:      0.8600:      0.7058:      0.1542:      0.0003:    YES   
*:     95384-52-4:O=C(Nc1cccc(c1)I)Cc2ccccc2                                                                                                              :      6.9891:      3.9100:      3.4778:      0.4322:      0.0007:    YES   
*:     95384-58-0:O=C(Nc1ccccc1(O))Cc2ccccc2                                                                                                              :      5.5804:      2.4000:      2.8135:     -0.4135:      0.0005:    YES   
*:     95384-60-4:O=C(Nc1ccccc1(OC))Cc2ccccc2                                                                                                             :      6.1994:      2.6800:      3.1054:     -0.4254:      0.0005:    YES   
*:     95440-71-4:O=C1C=CC4(C(=C1)CCC3C4(C(=O)CC2(C)(C3(CCC2(OC(=O)C)(C(=O)CO)))))(C)                                                                     :      5.8995:      2.4300:      2.9640:     -0.5340:      0.0013:    YES   
*:     95549-92-1:O=C(N3CCN(c1nc(N)c2cc(OC)c(OC)cc2(n1))CC3)C(OC)C                                                                                        :      1.4781:      1.1400:      0.8787:      0.2613:      0.0008:    YES   
*:     95853-68-2:FC(F)(F)C(C)CCO                                                                                                                         :      3.4917:      1.3700:      1.8284:     -0.4584:      0.0002:    YES   
*:     96027-93-9:O=C(OCCNC(=O)C(F)(F)F)c1ccccc1                                                                                                          :      3.8940:      2.2500:      2.0181:      0.2319:      0.0005:    YES   
*:     96258-80-9:O=C(OCC)Cn1cnc(c1I)[N+](=O)[O-]                                                                                                         :      1.1218:      0.5700:      0.7107:     -0.1407:      0.0006:    YES   
*:     96327-60-5:O=C(O)C3c2ccc(C(=O)c1c(F)c(F)c(F)c(F)c1(F))n2CC3                                                                                        :      6.3894:      3.2400:      3.1950:      0.0450:      0.0008:    YES   
*:     96860-23-0:n1ccccc1C(=NNC(NNC(N(C)C)=S)=S)C                                                                                                        :      2.0158:      1.2500:      1.1323:      0.1177:      0.0005:    YES   
*:     97141-32-7:O=C(Nc1cc(ccc1S(=O)(=O)N)C)C(CC)CC                                                                                                      :      3.9197:      2.1300:      2.0302:      0.0998:      0.0005:    YES   
*:     97183-45-4:N(NC(=Nc1ccccc1)N)=C(CCC)CCC                                                                                                            :      4.1148:      2.3300:      2.1223:      0.2077:      0.0005:    YES   
*:     97183-49-8:N=C(N)NN=C(c1ccccc1)c2cccs2                                                                                                             :      3.0226:      1.9600:      1.6071:      0.3529:      0.0006:    YES   
*:     97871-47-1:O=C(C=C(c1ccccc1)Cl)NC(C)CC                                                                                                             :      7.2887:      3.5200:      3.6191:     -0.0991:      0.0005:    YES   
*:     97871-49-3:O=C(NC(C)CC)C(F)=Cc1ccccc1                                                                                                              :      6.4292:      3.1000:      3.2138:     -0.1138:      0.0004:    YES   
*:     97871-50-6:O=C(C=Cc1ccccc1)NC(C)CC                                                                                                                 :      5.9576:      2.8500:      2.9913:     -0.1413:      0.0004:    YES   
*:     97871-55-1:O=C(NC(C)CC)C(OCC)=Cc1ccccc1                                                                                                            :      6.3819:      3.2000:      3.1915:      0.0085:      0.0005:    YES   
*:     97871-57-3:O=C(NC(C)CC)C(=Cc1ccccc1)CCCC                                                                                                           :      8.6379:      4.0700:      4.2554:     -0.1854:      0.0005:    YES   
*:     97871-63-1:O=C(C=C(c1ccc(cc1)Cl)CC)NC(C)CC                                                                                                         :      8.7311:      4.3800:      4.2994:      0.0806:      0.0005:    YES   
*:     97871-69-7:O=C(C=C(N)c1ccc(cc1)Cl)NC(C)CC                                                                                                          :      6.2651:      2.9400:      3.1364:     -0.1964:      0.0005:    YES   
*:     97886-45-8:O=C(c1c(nc(c(C(=O)SC)c1CC(C)C)C(F)(F)F)C(F)F)SC                                                                                         :     11.2192:      4.7500:      5.4728:     -0.7228:      0.0006:    YES   
*:     98154-94-0:O=C(OCCc2c[nH]c1ccccc12)N(C)C                                                                                                           :      3.6348:      2.5400:      1.8958:      0.6442:      0.0005:    YES   
*:     98154-97-3:O=C(OCCCc1cnccc1)N(C)C                                                                                                                  :      3.2573:      1.4400:      1.7178:     -0.2778:      0.0004:    YES   
*:     98204-10-5:O=C2NC=Nc1c2(cnn1COC(=O)C(N(CC)CC)C)                                                                                                    :     -0.6210:      0.7200:     -0.1113:      0.8313:      0.0005:    YES   
*:     98369-49-4:O=C(OCc1ccccc1)c2ccccc2SC3NC(=O)C3                                                                                                      :      5.5048:      2.6200:      2.7778:     -0.1578:      0.0008:    YES   
*:     98417-00-6:O=C(c1c(no[n+]1([O-]))C)C                                                                                                               :      3.1473:      0.9800:      1.6660:     -0.6860:      0.0008:    YES   
*:     98730-04-2:O=C(N1c2ccccc2(OCC1C))C(Cl)Cl                                                                                                           :      5.6938:      2.7000:      2.8669:     -0.1669:      0.0006:    YES   
*:     98736-47-1:O=NN(C)Cc1cccc(c1)Br                                                                                                                    :      3.0823:      1.6500:      1.6353:      0.0147:      0.0004:    YES   
*:     98736-48-2:O=NN(C)Cc1cccc(c1)C(F)(F)F                                                                                                              :      3.7291:      1.9900:      1.9403:      0.0497:      0.0004:    YES   
*:     99414-56-9:O=C(O)CC(C)CC(=O)c1ccc(OC)c(c1)Cl                                                                                                       :      5.8716:      2.6000:      2.9508:     -0.3508:      0.0005:    YES   
*:     99481-58-0:O=C(c1ccc(cc1)Br)C(=NO)SCCC                                                                                                             :      5.9665:      3.3800:      2.9956:      0.3844:      0.0005:    YES   
*:     99877-05-1:O=C(OC1CCCCC1)C(N)Cc2ccc(O)c(O)c2                                                                                                       :      4.0847:      1.7900:      2.1080:     -0.3180:      0.0005:    YES   
*:     99877-10-8:O=C(OCCc1ccc(OC)cc1)C(N)Cc2ccc(O)c(O)c2                                                                                                 :      5.6156:      1.6900:      2.8300:     -1.1400:      0.0006:    YES   
*:     99877-11-9:O=C(OCCOc1ccccc1)C(N)Cc2ccc(O)c(O)c2                                                                                                    :      4.7921:      1.5100:      2.4417:     -0.9317:      0.0006:    YES   
*:    100134-47-2:O=C(NCCC)c1cc2ccccc2([nH]1)                                                                                                             :      4.0339:      2.8000:      2.0841:      0.7159:      0.0005:    YES   
*:    100199-27-7:OC3(c1ccc(cc1)Cl)(CCCCCC3(n2ncnc2))                                                                                                     :      6.5098:      3.2800:      3.2518:      0.0282:      0.0007:    YES   
*:    100668-10-8:O=C(C=Cc1ccc(O)c(O)c1)NCc2ccccc2                                                                                                        :      5.7398:      2.4800:      2.8886:     -0.4086:      0.0006:    YES   
*:    100853-66-5:O=P(NN=Cc1ccccc1)(N2CC2)N3CC3                                                                                                           :     -0.3142:      0.4800:      0.0334:      0.4466:      0.0006:    YES   
*:    100853-73-4:O=[N+]([O-])c3ccc(C=NN(C)P(=O)(N1CC1)N2CC2)cc3                                                                                          :      0.2258:      0.5100:      0.2881:      0.2219:      0.0008:    YES   
*:    100853-79-0:O=P(NN=C(C)C)(N1CC1)N2CC2                                                                                                               :     -1.5458:      0.4500:     -0.5474:      0.9974:      0.0003:    YES   
*:    100853-80-3:O=P(N(N=C(C)C)C)(N1CC1)N2CC2                                                                                                            :     -0.7224:      0.5100:     -0.1591:      0.6691:      0.0004:    YES   
*:    101063-93-8:O=C(O)CCC1=NS(=O)(=O)c2cc(cc(c2(N1))Cl)Cl                                                                                               :      2.5070:      1.0400:      1.3640:     -0.3240:      0.0007:    YES   
*:    101063-94-9:O=C(O)CCC1=NS(=O)(=O)c2cc(c(cc2(N1))Cl)Cl                                                                                               :      2.5070:      1.5000:      1.3640:      0.1360:      0.0007:    YES   
*:    101063-96-1:O=C(O)CCC1=NS(=O)(=O)c2ccc(cc2(N1))C                                                                                                    :      0.6682:      0.1600:      0.4967:     -0.3367:      0.0005:    YES   
*:    101063-98-3:O=C(O)CCC1=NS(=O)(=O)c2ccc(cc2(N1))C(F)(F)F                                                                                             :      1.8787:      1.3000:      1.0676:      0.2324:      0.0006:    YES   
*:    101063-99-4:O=C(O)CCCC1=NS(=O)(=O)c2ccc(cc2(N1))Cl                                                                                                  :      1.7948:      0.8300:      1.0281:     -0.1981:      0.0006:    YES   
*:    101064-04-4:O=C(O)CCCC1=NS(=O)(=O)c2cc(cc(c2(N1))Br)Br                                                                                              :      3.2379:      1.5100:      1.7087:     -0.1987:      0.0007:    YES   
*:    101064-06-6:O=C(O)CCCC1=NS(=O)(=O)c2ccc(OC)cc2(N1)                                                                                                  :      0.2691:      0.1200:      0.3085:     -0.1885:      0.0005:    YES   
*:    101126-53-8:O=C2CCCCC2(Oc1cc(c(OCCN(C)C)cc1C)C(C)C)                                                                                                 :      8.4020:      3.6300:      4.1442:     -0.5142:      0.0006:    YES   
*:    101126-55-0:O=C(Oc1ccc(OCCN(C)C)cc1C)C                                                                                                              :      4.3909:      1.6400:      2.2525:     -0.6125:      0.0004:    YES   
*:    101250-97-9:O=[N+]([O-])N=C(NC)NC                                                                                                                   :     -2.3757:     -0.7000:     -0.9388:      0.2388:      0.0003:    YES   
*:    101347-40-4:O=P(OCCOCCOCC)(N1CC1)N2CC2                                                                                                              :     -0.2265:      0.1000:      0.0748:      0.0252:      0.0004:    YES   
*:    101820-66-0:O=C(N)c2ccccc2(NCCOc1ccccc1C)                                                                                                           :      5.5903:      2.9400:      2.8181:      0.1219:      0.0006:    YES   
*:    101820-68-2:O=C(N)c1cc(ccc1(NCCO))Cl                                                                                                                :      2.8317:      1.2600:      1.5171:     -0.2571:      0.0004:    YES   
*:    101870-22-8:n1ccccc1OCCC                                                                                                                            :      3.5026:      2.3800:      1.8335:      0.5465:      0.0002:    YES   
*:    101903-30-4:O=C(OCCCC=C)C(N(C(=O)n1cncc1)Cc2occc2)CC                                                                                                :      5.4724:      3.0000:      2.7625:      0.2375:      0.0007:    YES   
*:    102273-19-8:O=C(OCOc2ccccc2(C(=O)NCN1CCOCC1))C                                                                                                      :      1.3691:      0.2700:      0.8273:     -0.5573:      0.0005:    YES   
*:    102361-46-6:O=S(c3ccc(c1nc2n(c1)CCNC2(OC))c(OC)c3)C                                                                                                 :      3.6455:      1.4900:      1.9009:     -0.4109:      0.0007:    YES   
*:    102361-56-8:O=C(N)c3ccc(c1nc2NCCCn2(c1))c(OC)c3                                                                                                     :      1.7342:      0.7000:      0.9995:     -0.2995:      0.0007:    YES   
*:    102408-26-4:n1cccc3c1ccc2c3(nc(NC)n2C)                                                                                                              :      3.0697:      1.8200:      1.6294:      0.1906:      0.0006:    YES   
*:    102417-86-7:c1ccc(c(c1)C2=CCN(C)CC2)C                                                                                                               :      6.7145:      3.1000:      3.3483:     -0.2483:      0.0004:    YES   
*:    102587-48-4:O=C(Nc1cccc(c1)Cc2ccccc2)N(C)C                                                                                                          :      6.8128:      2.8300:      3.3947:     -0.5647:      0.0006:    YES   
*:    103426-94-4:c2c1c(c(c(cc1Cl)Cl)Cl)c(c(c2Cl)Cl)Cl                                                                                                    :     13.8446:      7.5000:      6.7111:      0.7889:      0.0009:    YES   
*:    103499-09-8:ON=C(c1nc(no1)C(C)(C)C)SCCN(CC)CC                                                                                                       :      5.1222:      2.0200:      2.5973:     -0.5773:      0.0005:    YES   
*:    103839-45-8:O=C(OCCCl)N1C=C(F)C(=O)NC1(=O)                                                                                                          :     -1.2531:      0.0200:     -0.4094:      0.4294:      0.0004:    YES   
*:    103910-47-0:O=C(O)C(O)(c1ccc(cc1)CC(C)C)CC                                                                                                          :      6.6470:      3.3700:      3.3165:      0.0535:      0.0004:    YES   
*:    103951-40-2:O=C(N)c1ccccc1(OCOC(=O)C(C)(C)C)                                                                                                        :      3.5169:      2.0000:      1.8403:      0.1597:      0.0005:    YES   
*:    103981-95-9:O=C(NC1CC(N(O)C1(C)(C))(C)C)NP(=O)(N2CC2)N3CC3                                                                                          :     -1.6011:     -0.6000:     -0.5735:     -0.0265:      0.0006:    YES   
*:    103981-98-2:O=C(NC23(CC1CC(CC(C1)C2)C3))NP(=O)(N4CC4(C)C)N5CC5(C)C                                                                                  :      3.3920:      1.9800:      1.7814:      0.1986:      0.0017:    YES   
*:    103981-99-3:O=C(NC1CC(C)(C)N(=O)C1(C)(C))NP(=O)(N2CC2)N3CC3                                                                                         :     -1.8661:     -0.4800:     -0.6985:      0.2185:      0.0007:    YES   
*:    104438-04-2:O=C(OCCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N)C                                                                                                  :      0.7635:      0.1700:      0.5417:     -0.3717:      0.0006:    YES   
*:    104958-86-3:O=[N+]([O-])c1ncn(n1)CC(O)COC                                                                                                           :     -0.3321:     -0.4900:      0.0250:     -0.5150:      0.0004:    YES   
*:    104958-88-5:O=[N+]([O-])c1ncn(n1)CC(O)COCC                                                                                                          :      0.2869:     -0.0700:      0.3169:     -0.3869:      0.0004:    YES   
*:    105412-27-9:O=C(OCCCCC(=O)N)c1ccccc1                                                                                                                :      3.3025:      1.3900:      1.7391:     -0.3491:      0.0004:    YES   
*:    105456-59-5:O=S(=O)(c1ccc(N)cc1)c2ccc(OC)cc2(OC)                                                                                                    :      4.7707:      1.6400:      2.4316:     -0.7916:      0.0006:    YES   
*:    105456-60-8:O=S(=O)(c1ccc(N)cc1)c2ccc(O)cc2(O)                                                                                                      :      3.5327:      1.2900:      1.8477:     -0.5577:      0.0005:    YES   
*:    105801-49-8:O=C(NC1c2ccccc2(OC1))CN3CCOCC3                                                                                                          :      1.3194:      0.8100:      0.8038:      0.0062:      0.0006:    YES   
*:    105801-50-1:O=C(NC1c2cc(ccc2(OC1))Cl)CN(CC)CC                                                                                                       :      5.4004:      2.8800:      2.7286:      0.1514:      0.0005:    YES   
*:    105801-52-3:O=C(NC1c2cc(ccc2(OC1))Cl)CN3CCCC3                                                                                                       :      3.6686:      2.4700:      1.9118:      0.5582:      0.0007:    YES   
*:    105801-53-4:O=C(NC1c2cc(ccc2(OC1))Cl)CN3CCCCC3                                                                                                      :      4.2875:      3.0100:      2.2037:      0.8063:      0.0007:    YES   
*:    105801-54-5:O=C(NC1c2cc(ccc2(OC1))Cl)CN3CCOCC3                                                                                                      :      2.6505:      1.5500:      1.4316:      0.1184:      0.0007:    YES   
*:    105801-55-6:O=C(NC1c2cc(ccc2(OC1))C)CN(CC)CC                                                                                                        :      4.8927:      2.6900:      2.4891:      0.2009:      0.0005:    YES   
*:    105801-58-9:O=C(NC1c2cc(ccc2(OC1))C)CN3CCCCC3                                                                                                       :      3.7798:      2.7800:      1.9643:      0.8157:      0.0006:    YES   
*:    105801-59-0:O=C(NC1c2cc(ccc2(OC1))C)CN3CCOCC3                                                                                                       :      2.1428:      1.3800:      1.1922:      0.1878:      0.0006:    YES   
*:    105801-65-8:O=C(NC1c2ccccc2(OC1))CN(CC)CC                                                                                                           :      4.0693:      2.2000:      2.1008:      0.0992:      0.0005:    YES   
*:    105801-67-0:O=C(NC1c2ccccc2(OC1))CN3CCCC3                                                                                                           :      2.3374:      1.7600:      1.2840:      0.4760:      0.0006:    YES   
*:    105951-32-4:O=C2c1c(cc(s1)S(=O)(=O)N)SCC2                                                                                                           :      1.9700:      0.9100:      1.1107:     -0.2007:      0.0005:    YES   
*:    105951-39-1:O=C2c1c(cc(s1)S(=O)(=O)N)S(=O)(=O)CC2                                                                                                   :     -0.1870:     -0.2000:      0.0934:     -0.2934:      0.0005:    YES   
*:    105983-46-8:O=[N+]([O-])c1[nH]c(nc1C)Br                                                                                                             :      1.7798:      0.8600:      1.0210:     -0.1610:      0.0004:    YES   
*:    106231-37-2:O=C(ON=C1CSCCS1)NC                                                                                                                      :      0.4423:      0.4900:      0.3902:      0.0998:      0.0003:    YES   
*:    106231-46-3:O=C(ON=C1C(C)SCS1)NC                                                                                                                    :      0.6468:      0.9100:      0.4866:      0.4234:      0.0003:    YES   
*:    106231-47-4:O=C(ON=C1C(C)(C)SCS1)NC                                                                                                                 :      1.4703:      1.3100:      0.8750:      0.4350:      0.0003:    YES   
*:    106231-50-9:O=C(OCC(=O)NC)c1ccccc1                                                                                                                  :      2.0646:      0.9900:      1.1553:     -0.1653:      0.0004:    YES   
*:    106231-52-1:O=C(OCC(=O)NC(C)(C)C)c1ccccc1                                                                                                           :      4.3305:      2.2600:      2.2239:      0.0361:      0.0004:    YES   
*:    106231-54-3:O=C(OCC(=O)N(C)C)c1ccccc1                                                                                                               :      2.8880:      1.0700:      1.5437:     -0.4737:      0.0004:    YES   
*:    106231-67-8:O=C(OCC(=O)N1CCCCC1)c2ccccc2                                                                                                            :      3.8098:      1.9500:      1.9784:     -0.0284:      0.0005:    YES   
*:    106319-38-4:O=S(=O)(N)c1cc2c(s1)SCCC2(O)                                                                                                            :      2.2350:      0.6800:      1.2357:     -0.5557:      0.0004:    YES   
*:    106319-42-0:O=S(=O)(N)c1cc2c(s1)S(=O)(=O)CC(O)C2                                                                                                    :      0.0779:     -0.4400:      0.2184:     -0.6584:      0.0005:    YES   
*:    106319-44-2:O=S(=O)(N)c2cc1c(C(O)CCS1)s2                                                                                                            :      2.2350:      0.4800:      1.2357:     -0.7557:      0.0004:    YES   
*:    106325-08-0:Fc1ccc(cc1)C3(OC3(c2ccccc2Cl))(Cn4ncnc4)                                                                                                :      7.8774:      3.4400:      3.8968:     -0.4568:      0.0013:    YES   
*:    106848-84-4:O=C(OCC(Cc1cncn1C)C(C(=O)OCc2ccccc2)CC)CCC                                                                                              :      8.3683:      3.7800:      4.1283:     -0.3483:      0.0007:    YES   
*:    106848-86-6:O=C(OCc1ccc(cc1)C)C(CC)C(COC(=O)C(C)(C)C)Cc2cncn2C                                                                                      :     10.2197:      4.5500:      5.0015:     -0.4515:      0.0007:    YES   
*:    107036-57-7:O=C1N=C(N)C(=CN1C2OC(CO)CC2)Br                                                                                                          :     -1.1066:     -0.5000:     -0.3403:     -0.1597:      0.0004:    YES   
*:    107085-84-7:O=C(O)CCCCCC(=O)OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(O)CC23(C)))                                                                   :      6.8142:      3.2600:      3.3953:     -0.1353:      0.0014:    YES   
*:    107115-74-2:O=C(O)C3c2cc(c(C(=O)c1ccc(F)cc1)n2CC3)C                                                                                                 :      5.3262:      2.9700:      2.6936:      0.2764:      0.0007:    YES   
*:    107534-96-3:OC(Cn1ncnc1)(CCc2ccc(cc2)Cl)C(C)(C)C                                                                                                    :      8.8606:      3.7000:      4.3605:     -0.6605:      0.0006:    YES   
*:    108611-20-7:N#Cc1cc(c(nc1(NCCN))C)c2ccncc2                                                                                                          :      4.7909:      1.9100:      2.4411:     -0.5311:      0.0006:    YES   
*:    108611-24-1:N#Cc2cc(c1ccccc1)c(nc2(NCC(O)C))C                                                                                                       :      7.1526:      2.7200:      3.5550:     -0.8350:      0.0006:    YES   
*:    108635-80-9:N#Cc1cc(c(nc1Cl)C)c2ccc(OC)cc2                                                                                                          :      8.0650:      3.3800:      3.9852:     -0.6052:      0.0006:    YES   
*:    108966-60-5:O=[N+]([O-])c1cc(ccc1S(=O)(=O)CCCO)S(=O)(=O)N                                                                                           :      0.7609:     -0.0500:      0.5404:     -0.5904:      0.0006:    YES   
*:    108966-61-6:O=S(=O)(N)c1ccc(c(N)c1)S(=O)(=O)CCCO                                                                                                    :      0.2252:     -0.4800:      0.2878:     -0.7678:      0.0005:    YES   
*:    108966-67-2:O=C(OC)c1cc(ccc1S(=O)(=O)CCCO)S(=O)(=O)N                                                                                                :      0.3901:     -0.3000:      0.3656:     -0.6656:      0.0006:    YES   
*:    109232-73-7:O=C(OC(C)C)N1C=C(F)C(=O)NC1(=O)                                                                                                         :     -1.5563:      0.2000:     -0.5524:      0.7524:      0.0004:    YES   
*:    109777-62-0:O=C1NC(=O)C(C(=O)N1)(C)C(C)(C)C                                                                                                         :      0.2830:      0.8000:      0.3151:      0.4849:      0.0003:    YES   
*:    109828-22-0:O(c1ccc(c(c1)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl                                                                                               :     14.4315:      7.0700:      6.9878:      0.0822:      0.0009:    YES   
*:    109881-25-6:OCC1OC(C=C1)n3cnc2c(nc(nc23)N)N                                                                                                         :     -2.5271:     -0.4800:     -1.0103:      0.5303:      0.0005:    YES   
*:    110143-05-0:FC3CC(OC3(n2cnc1c(ncnc12)N))CO                                                                                                          :     -0.7669:     -0.1600:     -0.1801:      0.0201:      0.0005:    YES   
*:    110192-33-1:FC(F)(F)c1cccc2c1CC3CCC2C3(N)                                                                                                           :      6.2536:      3.5300:      3.1309:      0.3991:      0.0006:    YES   
*:    110267-95-3:FC(F)(F)c1ccc2c(c1)CC3CCC2C3(N)                                                                                                         :      6.4581:      3.5400:      3.2274:      0.3126:      0.0006:    YES   
*:    110747-15-4:OC(COc1ccccc1C)CNCC(O)COc2ccccc2C                                                                                                       :      7.5230:      3.6700:      3.7296:     -0.0596:      0.0006:    YES   
*:    111075-87-7:O=C(NNC(=O)C)Nc1ccc(cc1)C(C)(C)C                                                                                                        :      3.0969:      2.0800:      1.6421:      0.4379:      0.0005:    YES   
*:    111075-88-8:O=C(NNC(=O)C)Nc1cccc(F)c1                                                                                                               :      0.4792:      0.7300:      0.4076:      0.3224:      0.0004:    YES   
*:    111075-94-6:O=C(NNC(=O)C)Nc1cccc(c1)C(F)(F)F                                                                                                        :      2.0415:      1.5900:      1.1444:      0.4456:      0.0005:    YES   
*:    111075-98-0:O=C(NNC(=O)C)Nc1ccc(cc1)N(C)C                                                                                                           :      0.4264:      0.1100:      0.3827:     -0.2727:      0.0004:    YES   
*:    111075-99-1:O=C(NNC(=O)C)Nc1ccc(O)cc1                                                                                                               :     -0.8060:     -0.7900:     -0.1985:     -0.5915:      0.0004:    YES   
*:    111076-02-9:N#Cc1ccc(cc1)NC(=O)NNC(=O)C                                                                                                             :      0.1825:      0.3800:      0.2677:      0.1123:      0.0005:    YES   
*:    111226-62-1:n1ccn(c1)C(OC(COc2ccccc2)C(C)(C)C)=S                                                                                                    :      8.0380:      4.2700:      3.9725:      0.2975:      0.0005:    YES   
*:    111226-68-7:n1ccn(c1)C(OC(COc2ccc(cc2)C(C)C)C(C)(C)C)=S                                                                                             :     10.3038:      5.2100:      5.0411:      0.1689:      0.0006:    YES   
*:    111227-09-9:O=C(OC(COc1ccc(cc1)c2ccccc2)C(C)(C)C)n3cncc3                                                                                            :      8.8161:      4.5600:      4.3395:      0.2205:      0.0009:    YES   
*:    111227-18-0:O=C(OC(COc1ccc(cc1)SC)C(C)(C)C)n2cncc2                                                                                                  :      7.6389:      4.0300:      3.7843:      0.2457:      0.0006:    YES   
*:    111436-12-5:N=4c1ccccc1N(c2ccc(cc2)Cl)C5=CC(=NCC3CCNCC3)C(=CC=45)Nc6ccc(cc6)Cl                                                                      :      9.1702:      6.4400:      4.5065:      1.9335:      0.0029:    YES   
*:    112226-22-9:O=C(NN(C(=O)c1ccc(c(c1)Cl)Cl)C(C)(C)C)c2ccccc2                                                                                          :      9.8390:      4.2500:      4.8219:     -0.5719:      0.0008:    YES   
*:    112226-82-1:O=C(NN(C(=O)c1cccc(c1)[N+](=O)[O-])C(C)(C)C)c2ccccc2                                                                                    :      6.8933:      2.7300:      3.4326:     -0.7026:      0.0008:    YES   
*:    112427-09-5:O=C(NN(C(=O)c1cccc(c1)Br)C(C)(C)C)c2ccccc2                                                                                              :      8.5638:      3.4900:      4.2205:     -0.7305:      0.0007:    YES   
*:    112427-73-3:O=C(NN(C(=O)c1ccc(cc1)I)C(C)(C)C)c2ccccc2                                                                                               :      7.7718:      3.7800:      3.8470:     -0.0670:      0.0009:    YES   
*:    112960-12-0:Oc1ccc2OCC3N(CCOC3(c2(c1)))CCC                                                                                                          :      3.0169:      1.9700:      1.6044:      0.3656:      0.0006:    YES   
*:    113270-69-2:n1cccc2nc([nH]c12)c3ccc(cc3)CC                                                                                                          :      5.3246:      3.4200:      2.6928:      0.7272:      0.0007:    YES   
*:    113464-17-8:O(c1ccc(cc1)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl                                                                                                   :     13.1003:      6.6100:      6.3600:      0.2500:      0.0009:    YES   
*:    113588-97-9:O=C(Nc1nnn[nH]1)c2c(OC(C)C)c(c(Br)s2)Br                                                                                                 :      2.7657:      1.8500:      1.4860:      0.3640:      0.0006:    YES   
*:    113932-80-2:O=C(OC)Nc1ccccc1C(F)(F)F                                                                                                                :      3.7346:      2.0900:      1.9429:      0.1471:      0.0004:    YES   
*:    114260-70-7:O=C(O)CSC1=NS(=O)(=O)c2ccc(cc2(N1))Cl                                                                                                   :      1.4348:      0.8200:      0.8583:     -0.0383:      0.0006:    YES   
*:    114260-72-9:O=C(O)CSC1=NS(=O)(=O)c2cc(cc(c2(N1))Cl)Cl                                                                                               :      2.7659:      1.0900:      1.4861:     -0.3961:      0.0007:    YES   
*:    114260-76-3:O=C(O)CSC1=NS(=O)(=O)c2ccc(cc2(N1))C                                                                                                    :      0.9271:      0.7000:      0.6188:      0.0812:      0.0005:    YES   
*:    114260-77-4:O=C(O)CSC1=NS(=O)(=O)c2ccc(OC)cc2(N1)                                                                                                   :     -0.0910:      0.3700:      0.1387:      0.2313:      0.0005:    YES   
*:    114282-93-8:O=C(O)CSC1=NS(=O)(=O)c2ccccc2(N1)                                                                                                       :      0.1036:      0.1800:      0.2305:     -0.0505:      0.0005:    YES   
*:    114895-04-4:N#CN=[N+]([O-])c1cccc(F)c1                                                                                                              :      3.7362:      1.8500:      1.9437:     -0.0937:      0.0005:    YES   
*:    114895-07-7:N#CN=[N+]([O-])c1ccc(F)cc1                                                                                                              :      3.7362:      1.8000:      1.9437:     -0.1437:      0.0005:    YES   
*:    115054-71-2:O=C(N)C(n2nnc1ccccc12)C                                                                                                                 :      1.1321:      0.3500:      0.7155:     -0.3655:      0.0004:    YES   
*:    115054-77-8:O=C(N)C(n2nnc1ccccc12)(C)C                                                                                                              :      1.9556:      0.7600:      1.1039:     -0.3439:      0.0004:    YES   
*:    115054-78-9:O=C(OCC)C(n2nnc1ccccc12)CC                                                                                                              :      3.1990:      2.3400:      1.6903:      0.6497:      0.0004:    YES   
*:    115054-81-4:O=C(N)C(n2nnc1ccccc12)CCCC                                                                                                              :      2.9890:      1.8800:      1.5913:      0.2887:      0.0004:    YES   
*:    115054-85-8:O=C(N)C(n1nc2ccccc2(n1))(C)C                                                                                                            :      2.1601:      1.1600:      1.2003:     -0.0403:      0.0004:    YES   
*:    115054-88-1:O=C(N)C(n1nc2ccccc2(n1))C                                                                                                               :      1.3366:      0.8600:      0.8120:      0.0480:      0.0004:    YES   
*:    115054-90-5:O=C(N)C(n1nc2ccccc2(n1))CCCC                                                                                                            :      3.1935:      2.2800:      1.6877:      0.5923:      0.0004:    YES   
*:    115054-92-7:O=C(OCC)CCC(n2nnc1ccccc12)C                                                                                                             :      3.8180:      2.6400:      1.9823:      0.6577:      0.0004:    YES   
*:    115054-97-2:O=C(N)CCC(n1nc2ccccc2(n1))C                                                                                                             :      2.5745:      1.3500:      1.3958:     -0.0458:      0.0004:    YES   
*:    115178-66-0:O=C(OCC(=O)N1CCC1)c2ccccc2                                                                                                              :      2.5719:      1.2000:      1.3946:     -0.1946:      0.0004:    YES   
*:    115178-68-2:O=C(OCC(=O)N1CCCCCC1)c2ccccc2                                                                                                           :      4.4288:      2.3000:      2.2703:      0.0297:      0.0005:    YES   
*:    115178-70-6:O=C(OCC(=O)N1C(C)CCCC1C)c2ccccc2                                                                                                        :      5.2522:      2.9000:      2.6587:      0.2413:      0.0005:    YES   
*:    115178-74-0:O=C(OCC(=O)N1CCC1(C(=O)O))c2ccccc2                                                                                                      :      1.2988:      0.7900:      0.7941:     -0.0041:      0.0005:    YES   
*:    115178-76-2:O=C(OCC(=O)N1CCCC1(C(=O)OC))c2ccccc2                                                                                                    :      2.5367:      1.4200:      1.3780:      0.0420:      0.0005:    YES   
*:    115178-77-3:O=C(OCCC(=O)N(C)C)c1ccccc1                                                                                                              :      3.5070:      1.2800:      1.8356:     -0.5556:      0.0004:    YES   
*:    115178-80-8:O=C(OCC(=O)N(C(=O)C)C)c1ccccc1                                                                                                          :      2.4285:      1.5800:      1.3269:      0.2531:      0.0005:    YES   
*:    115193-27-6:O=C(OCC(=O)NC(C)C)c1ccccc1                                                                                                              :      3.5070:      1.7300:      1.8356:     -0.1056:      0.0004:    YES   
*:    115193-28-7:O=C(OCC(=O)NCCCC)c1ccccc1                                                                                                               :      3.9215:      2.3600:      2.0311:      0.3289:      0.0004:    YES   
*:    115193-29-8:O=C(OCC(=O)NCCCCCC)c1ccccc1                                                                                                             :      5.1594:      2.8100:      2.6149:      0.1951:      0.0005:    YES   
*:    115193-30-1:O=C(OCC(=O)NC(C(=O)N)C)c1ccccc1                                                                                                         :      1.2004:      0.4200:      0.7477:     -0.3277:      0.0005:    YES   
*:    115201-42-8:n1cnn(c1)Cc2ccc(OC)cc2                                                                                                                  :      3.4067:      1.1000:      1.7883:     -0.6883:      0.0004:    YES   
*:    115201-43-9:n1cnn(c1)Cc2ccc(cc2)CCCC                                                                                                                :      6.2816:      2.8100:      3.1441:     -0.3341:      0.0004:    YES   
*:    115249-86-0:O=C1NC(=O)N(C=C1Br)C2OC(CO)C(F)C2                                                                                                       :     -0.4249:     -0.0400:     -0.0188:     -0.0212:      0.0005:    YES   
*:    116005-03-9:Oc1ccc2OCCC(c2(c1))N(CCC)CCC                                                                                                            :      6.1813:      3.1700:      3.0968:      0.0732:      0.0004:    YES   
*:    116167-27-2:O=C(O)C1CC(=O)N(CCCCCC)C1                                                                                                               :      2.4005:      1.6000:      1.3137:      0.2863:      0.0003:    YES   
*:    116383-85-8:O=C(OC)c1c([nH]c(c1(C(=O)OC))C)c2nccc(c2)Cl                                                                                             :      4.5786:      2.6300:      2.3410:      0.2890:      0.0007:    YES   
*:    116407-52-4:O=C1C(O)=CC=CN1CCCC                                                                                                                     :      1.5066:      1.1800:      0.8922:      0.2878:      0.0003:    YES   
*:    116482-75-8:O=C(OCC(=O)N(CCC)CCC)c1ccccc1(OC(=O)C)                                                                                                  :      4.7097:      2.0900:      2.4028:     -0.3128:      0.0006:    YES   
*:    116482-80-5:O=C(OCC(=O)N1CCOCC1)c2ccccc2(OC(=O)C)                                                                                                   :      1.5186:      0.3000:      0.8978:     -0.5978:      0.0006:    YES   
*:    117121-41-2:O=C(Nc2ccc(Oc1nnn(n1)C)cc2)N(C)C                                                                                                        :     -0.0138:      0.6300:      0.1751:      0.4549:      0.0004:    YES   
*:    117121-50-3:N#CCCn1nnc(n1)Oc2ccc(cc2)NC(=O)N(C)C                                                                                                    :      0.5757:      0.2800:      0.4531:     -0.1731:      0.0006:    YES   
*:    117491-56-2:O=C(OCN1C(=O)C=C(C1(=O))C)C                                                                                                             :     -0.7999:      0.4500:     -0.1957:      0.6457:      0.0003:    YES   
*:    117505-21-2:N#CN=[N+]([O-])c2cccc1ccccc12                                                                                                           :      5.3348:      3.1700:      2.6976:      0.4724:      0.0006:    YES   
*:    117505-22-3:N#CN=[N+]([O-])c2ccnc1ccccc12                                                                                                           :      4.0066:      2.0700:      2.0712:     -0.0012:      0.0006:    YES   
*:    117509-89-4:O=C(OCN1C(=O)C2CC=CCC2(C1(=O)))C                                                                                                        :      0.3264:      0.9700:      0.3355:      0.6345:      0.0004:    YES   
*:    118198-71-3:Oc1ccc(cc1(O))C(O)CCCCC                                                                                                                 :      5.2650:      2.3200:      2.6647:     -0.3447:      0.0004:    YES   
*:    118247-03-3:O=C(OCC(=O)NCC(=O)OCC)c1ccccc1(OC(=O)C)                                                                                                 :      1.1707:      0.9900:      0.7337:      0.2563:      0.0006:    YES   
*:    118247-08-8:O=C(OCCN(C(=O)C)C)c1ccccc1(OC(=O)C)                                                                                                     :      2.8528:      1.4600:      1.5271:     -0.0671:      0.0005:    YES   
*:    118259-45-3:O=C(Nc2ccc(Oc1nnnn1C(C)(C)C)c(c2)Cl)N(C)C                                                                                               :      3.3787:      2.2500:      1.7751:      0.4749:      0.0006:    YES   
*:    118506-53-9:[O-][n+]1onc(c1(N))C                                                                                                                    :      1.7599:     -0.3200:      1.0116:     -1.3316:      0.0008:    YES   
*:    118709-72-1:O=C1NC(=O)C(C(=O)N1)(C(C)(C)C)Cl                                                                                                        :      0.7907:      0.8200:      0.5545:      0.2655:      0.0004:    YES   
*:    118993-61-6:O=C(c1coc(c1)S(=O)(=O)N)c2ccc(OC)cc2                                                                                                    :      3.3227:      1.5200:      1.7486:     -0.2286:      0.0007:    YES   
*:    119005-20-8:O=C3NC(Oc1ccc(cc1)C(=O)CCc2ccccc2)C3                                                                                                    :      5.4504:      2.4800:      2.7521:     -0.2721:      0.0008:    YES   
*:    119005-22-0:O=C1NC(C1)Sc2ccc3ccccc3(c2)                                                                                                             :      5.1675:      2.6400:      2.6187:      0.0213:      0.0006:    YES   
*:    119005-29-7:O=C(C=Cc1ccccc1)c3ccc(OC2N(C(=O)C2)CC(=O)OCC)cc3                                                                                        :      5.7692:      3.3000:      2.9025:      0.3975:      0.0009:    YES   
*:    119018-06-3:O=C(c1ccc(cc1)C)c2cc(sc2)S(=O)(=O)N                                                                                                     :      4.8791:      2.1600:      2.4827:     -0.3227:      0.0006:    YES   
*:    119168-77-3:O=C(NCc1ccc(cc1)C(C)(C)C)c2c(c(nn2C)CC)Cl                                                                                               :      9.5192:      4.6100:      4.6711:     -0.0611:      0.0006:    YES   
*:    120068-37-3:N#Cc1nn(c(N)c1S(=O)C(F)(F)F)c2c(cc(cc2Cl)C(F)(F)F)Cl                                                                                    :      9.3779:      4.0000:      4.6044:     -0.6044:      0.0008:    YES   
*:    120137-90-8:N#Cc1cc(cnc1(NCC))c2ccncc2                                                                                                              :      5.1956:      2.3300:      2.6320:     -0.3020:      0.0005:    YES   
*:    120137-95-3:N#Cc1cc(cnc1N2CCCC2)c3ccncc3                                                                                                            :      4.7016:      2.9500:      2.3990:      0.5510:      0.0007:    YES   
*:    120137-97-5:N#Cc1cc(cnc1(NCCCOC))c2ccncc2                                                                                                           :      5.4154:      2.0300:      2.7356:     -0.7056:      0.0006:    YES   
*:    120182-07-2:n1ccccc1N2CCN(CC2)CC3OC(=NC3)N                                                                                                          :     -0.4289:      0.4800:     -0.0207:      0.5007:      0.0006:    YES   
*:    120182-09-4:N1=C(OC(C1)CN3CCN(c2cccc(c2)Cl)CC3)N                                                                                                    :      2.4350:      1.8300:      1.3300:      0.5000:      0.0007:    YES   
*:    120182-18-5:N1=C(OC(C1)CN3CCN(c2cccc(c2C)C)CC3)N                                                                                                    :      2.5462:      2.1900:      1.3825:      0.8075:      0.0007:    YES   
*:    120182-20-9:n1cccnc1N2CCN(CC2)CC3OC(=NC3)N                                                                                                          :     -1.7571:      0.2100:     -0.6471:      0.8571:      0.0006:    YES   
*:    120277-90-9:OC(Cn1cncc1)CN2C3CCCCC23                                                                                                                :      1.9063:      1.0700:      1.0807:     -0.0107:      0.0005:    YES   
*:    120277-94-3:OC(Cn1cncc1)CN2C3CCCC(C)C23                                                                                                             :      2.7298:      1.5500:      1.4690:      0.0810:      0.0005:    YES   
*:    120277-97-6:OC(Cn1cncc1)CN2C3COCCC23                                                                                                                :      0.2693:      0.0700:      0.3086:     -0.2386:      0.0005:    YES   
*:    120282-85-1:O=C(OC(C(=O)NC23(CC1CC(CC(C1)C2)C3))c4ccccc4)CC                                                                                         :      6.8082:      3.7200:      3.3925:      0.3275:      0.0012:    YES   
*:    120309-36-6:O=C(Nc1cc(ccc1(OCCCC))[N+](=O)[O-])C                                                                                                    :      4.3021:      2.2600:      2.2106:      0.0494:      0.0005:    YES   
*:    120309-46-8:O=C(NCCC)c1ccc[nH]1                                                                                                                     :      1.7591:      1.2500:      1.0112:      0.2388:      0.0003:    YES   
*:    120503-37-9:OCC3OC(n2cnc1c2(ncnc1I))CC3                                                                                                             :      0.3801:      0.5300:      0.3609:      0.1691:      0.0007:    YES   
*:    121107-43-5:c1cc(cc(c1Cc2ccc(c(c2Cl)C)Cl)Cl)Cl                                                                                                      :     14.0252:      7.2000:      6.7962:      0.4038:      0.0008:    YES   
*:    121107-44-6:c1cc(cc(c1Cc2cc(c(cc2Cl)Cl)C)Cl)Cl                                                                                                      :     14.0252:      7.4300:      6.7962:      0.6338:      0.0008:    YES   
*:    121107-47-9:c1cc(c(c(c1)Cl)Cc2ccc(c(c2Cl)C)Cl)Cl                                                                                                    :     14.2297:      7.2000:      6.8927:      0.3073:      0.0008:    YES   
*:    121107-48-0:c1cc(c(c(c1)Cl)Cc2cc(c(cc2Cl)Cl)C)Cl                                                                                                    :     14.2297:      6.7300:      6.8927:     -0.1627:      0.0008:    YES   
*:    121107-55-9:c1cc(c(cc1Cl)Cc2cc(c(cc2Cl)C)Cl)Cl                                                                                                      :     14.0252:      7.4800:      6.7962:      0.6838:      0.0008:    YES   
*:    121107-83-3:c1cc(c(c(c1)Cl)Cc2cc(c(cc2C)Cl)Cl)Cl                                                                                                    :     14.2297:      7.1500:      6.8927:      0.2573:      0.0008:    YES   
*:    121353-89-7:O=C1NC(=O)N(C=C1C)C2OC(CO)CC2(F)                                                                                                        :     -0.9885:     -0.4400:     -0.2846:     -0.1554:      0.0004:    YES   
*:    121588-32-7:N#Cc2cc3ccccc3(nc2(Nc1c(cc(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]))                                                                      :      7.8221:      3.8800:      3.8707:      0.0093:      0.0012:    YES   
*:    121822-77-3:O=C(NS(=O)(=O)Cc1ccccc1)N(C)C                                                                                                           :      1.8584:      0.5400:      1.0580:     -0.5180:      0.0004:    YES   
*:    121822-80-8:O=C(NC)N(C)S(=O)(=O)c1cnccc1                                                                                                            :     -0.0888:      0.4200:      0.1397:      0.2803:      0.0004:    YES   
*:    122224-99-1:O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(CC(=O)N2CCOCC2)Cc3ccccc3)Cc4n[nH]cc4)CC5CCCCC5                                                       :      5.8686:      2.4900:      2.9494:     -0.4594:      0.0023:    YES   
*:    122568-03-0:O=C1NC(C(=CN1C2OC(CO)CC2)C)=S                                                                                                           :      0.4357:      0.4400:      0.3871:      0.0529:      0.0004:    YES   
*:    122970-35-8:OCC3OC(n2cnc1c2(nc(nc1Cl)N))CC3                                                                                                         :      0.0926:      0.2100:      0.2253:     -0.0153:      0.0006:    YES   
*:    124424-25-5:O=C1C=CN(C(=O)N1)C2OC(CO)CC2(F)                                                                                                         :     -1.6075:     -0.8700:     -0.5765:     -0.2935:      0.0004:    YES   
*:    124497-73-0:OC1(OC(C)CN(C)C1)(c2ccccc2)                                                                                                             :      4.5289:      1.7900:      2.3175:     -0.5275:      0.0004:    YES   
*:    124700-70-5:O=C1C=CN=C(N1)SC                                                                                                                        :     -0.3014:      0.2200:      0.0395:      0.1805:      0.0002:    YES   
*:    124725-22-0:O=C(NCC)c1cccn1C                                                                                                                        :      2.1327:      1.0900:      1.1874:     -0.0974:      0.0003:    YES   
*:    124802-88-6:O=C(O)CCSC1=NS(=O)(=O)c2ccccc2(N1)                                                                                                      :      0.7226:      0.6600:      0.5224:      0.1376:      0.0005:    YES   
*:    124850-88-0:O=C(O)CCSC1=NS(=O)(=O)c2ccc(cc2(N1))C(F)(F)F                                                                                            :      2.7565:      1.9600:      1.4816:      0.4784:      0.0006:    YES   
*:    124897-29-6:O=C(OCOC(=O)C)C1=CN(c2nc(ccc2(C1(=O)))C)CC                                                                                              :      1.9715:      1.2100:      1.1114:      0.0986:      0.0006:    YES   
*:    124897-30-9:O=C(OCOC(=O)CC)C1=CN(c2nc(ccc2(C1(=O)))C)CC                                                                                             :      2.5904:      1.7000:      1.4033:      0.2967:      0.0006:    YES   
*:    125111-05-9:O=C1NC(=O)N(C=C1(F))c2ccc(cc2Cl)Cl                                                                                                      :      3.7884:      1.9600:      1.9683:     -0.0083:      0.0006:    YES   
*:    125116-23-6:OC3(Cn1ncnc1)(C(Cc2ccc(cc2)Cl)CCC3(C)(C))                                                                                               :      8.1567:      3.9300:      4.0285:     -0.0985:      0.0007:    YES   
*:    125225-28-7:OC3(Cn1ncnc1)(C(Cc2ccc(cc2)Cl)CCC3(C(C)C))                                                                                              :      8.7756:      4.2100:      4.3204:     -0.1104:      0.0008:    YES   
*:    125476-98-4:O=C(c1ccccc1C)CCN2CCCCC2                                                                                                                :      6.5253:      3.5400:      3.2591:      0.2809:      0.0004:    YES   
*:    125603-72-7:O=C(OCc1ccccc1)C3C(C=C2C(=O)SCC2)C3(C)(C)                                                                                               :      7.2127:      4.0200:      3.5833:      0.4367:      0.0007:    YES   
*:    126585-48-6:O=S(=O)(OCCC[Se]CCCOS(=O)(=O)C)C                                                                                                        :      0.3571:      0.3800:      0.3500:      0.0300:      1.0003:          No
*:    127836-03-7:O=C(Nc1cc(c(F)c(c1(F))Cl)Cl)C                                                                                                           :      6.5289:      2.9000:      3.2608:     -0.3608:      0.0005:    YES   
*:    127944-50-7:O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(NC(=O)N(C)CC(O)CO)Cc2ccc(OC)cc2)Cc3nc[nH]c3)CC4CCCCC4                                                :      3.5597:      1.4200:      1.8605:     -0.4405:      0.0017:    YES   
*:    127944-52-9:O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(NC(=O)N(C)CCOCOC)Cc2ccc(OC)cc2)Cc3nc[nH]c3)CC4CCCCC4                                                 :      3.9742:      2.3000:      2.0559:      0.2441:      0.0017:    YES   
*:    127944-54-1:O=C1OC(CN1CC)C(O)C(NC(=O)C(NC(=O)C(NC(=O)N(C)CCOCOCCOC)Cc2ccc(OC)cc2)Cc3nc[nH]c3)CC4CCCCC4                                              :      4.1941:      2.0300:      2.1596:     -0.1296:      0.0018:    YES   
*:    128348-32-3:O=S(=O)(N)c1cc(cs1)S(=O)(=O)c2ccc(cc2)C                                                                                                 :      4.0594:      1.6300:      2.0961:     -0.4661:      0.0006:    YES   
*:    128348-34-5:O=S(=O)(N)c1occ(c1)S(=O)(=O)c2ccc(cc2)C                                                                                                 :      3.5211:      1.4900:      1.8422:     -0.3522:      0.0007:    YES   
*:    128348-43-6:O=S(=O)(N)c1cc(cs1)S(=O)(=O)c2cccc(O)c2                                                                                                 :      2.4224:      1.4000:      1.3241:      0.0759:      0.0006:    YES   
*:    128639-02-1:O=C(OCC)C(Cc1cc(c(F)cc1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl                                                                                     :      5.9894:      3.3600:      3.0064:      0.3536:      0.0008:    YES   
*:    128887-24-1:N#Cc1cc(cnc1(OCC))c2ccncc2                                                                                                              :      5.4056:      2.5900:      2.7310:     -0.1410:      0.0005:    YES   
*:    129016-38-2:O=C1C=CC(O)=NN1                                                                                                                         :     -2.8162:     -0.9000:     -1.1466:      0.2466:      0.0002:    YES   
*:    129309-69-9:O=C(O)COc1ccc(c(c1)Br)Cl                                                                                                                :      4.8335:      2.7500:      2.4612:      0.2888:      0.0005:    YES   
*:    130292-50-1:N1=C(OC(C1)COc2cccc(c2)N(C)C)N                                                                                                          :      1.8078:      1.4000:      1.0342:      0.3658:      0.0004:    YES   
*:    130292-52-3:N1=C(OC(C1)COc2ccc(cc2)N3CCOCC3)N                                                                                                       :      0.2958:      0.6000:      0.3211:      0.2789:      0.0006:    YES   
*:    130787-09-6:O=C(Nc1ccc2nn(nc2(c1))C3CCCC3)C(Cl)(Cl)Cl                                                                                               :      6.0741:      4.1200:      3.0463:      1.0737:      0.0008:    YES   
*:    130817-95-7:O=C(OCC(C)C)n1cnc(c1)CC(NC(=O)C2NC(=O)CC2)C(=O)N3CCCC3(C(=O)N)                                                                          :     -0.9864:     -0.4400:     -0.2836:     -0.1564:      0.0009:    YES   
*:    130817-96-8:O=C(OCCCCCC)n1cnc(c1)CC(NC(=O)C2NC(=O)CC2)C(=O)N3CCCC3(C(=O)N)                                                                          :      0.0470:      0.7100:      0.2038:      0.5062:      0.0009:    YES   
*:    130817-97-9:O=C(OCCCCCCCC)n1cnc(c1)CC(NC(=O)C2NC(=O)CC2)C(=O)N3CCCC3(C(=O)N)                                                                        :      1.2849:      1.8200:      0.7876:      1.0324:      0.0010:    YES   
*:    130817-98-0:O=C(OCC(CC)CCCC)n1cnc(c1)CC(NC(=O)C2NC(=O)CC2)C(=O)N3CCCC3(C(=O)N)                                                                      :      1.4894:      1.8200:      0.8841:      0.9359:      0.0010:    YES   
*:    130892-67-0:O(c1cc(c(cc1Cl)Cl)Cl)c2c(cccc2Cl)Cl                                                                                                     :     12.8959:      5.9800:      6.2636:     -0.2836:      0.0009:    YES   
*:    131229-38-4:O=C1c3ccccc3(N=C2N1CN(CC)C2C)                                                                                                           :      1.2435:      1.0200:      0.7680:      0.2520:      0.0006:    YES   
*:    131229-41-9:O=C1c3ccccc3(N=C2N1CN(CCO)C2C)                                                                                                          :      0.2254:      0.4600:      0.2879:      0.1721:      0.0006:    YES   
*:    131229-46-4:O=C1c4ccccc4(N=C3N1CN(c2ccc(cc2)C)C3C)                                                                                                  :      4.4054:      2.1600:      2.2593:     -0.0993:      0.0012:    YES   
*:    131802-71-6:O=C(N)C(O)(c1ccccc1)CC                                                                                                                  :      3.5521:      1.2000:      1.8569:     -0.6569:      0.0003:    YES   
*:    131860-33-8:N#Cc3ccccc3(Oc2ncnc(Oc1ccccc1C(=COC)C(=O)OC)c2)                                                                                         :      5.7433:      2.5000:      2.8903:     -0.3903:      0.0010:    YES   
*:    132133-10-9:N#Cc2cc(C#N)c(nc2(Nc1c(cc(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]))C                                                                      :      7.3425:      2.8000:      3.6445:     -0.8445:      0.0011:    YES   
*:    132194-23-1:OCC3OC(n2cnc1c2(nc(nc1I)N))CC3                                                                                                          :     -0.6434:      0.5200:     -0.1219:      0.6419:      0.0007:    YES   
*:    132194-25-3:OCC3OC(n2cnc1c2(ncnc1Br))CC3                                                                                                            :      1.1721:      0.3500:      0.7344:     -0.3844:      0.0006:    YES   
*:    132296-18-5:Oc1cc(ccc1C2CCCC(O)C2)C(C)(C)CCC                                                                                                        :      9.4707:      4.8200:      4.6482:      0.1718:      0.0005:    YES   
*:    132453-02-2:c1ccc2c(c1)CC3CCCC(C)C23(NCC)                                                                                                           :      7.3090:      3.8000:      3.6287:      0.1713:      0.0006:    YES   
*:    132453-38-4:c1ccc2c(c1)C3(NC)(CCCCC3(CS2))                                                                                                          :      7.1534:      3.8800:      3.5553:      0.3247:      0.0006:    YES   
*:    132453-63-5:O=C(Nc1nc(cnc1)Cl)C                                                                                                                     :      1.5980:      1.1000:      0.9352:      0.1648:      0.0003:    YES   
*:    132483-32-0:O=C(O)C(c1ccc(cc1)c2nccs2)C                                                                                                             :      5.6591:      2.7900:      2.8505:     -0.0605:      0.0005:    YES   
*:    132483-33-1:O=C(O)C(c2ccc(c1nccs1)c(c2)Cl)C                                                                                                         :      6.9902:      3.3900:      3.4784:     -0.0884:      0.0006:    YES   
*:    132483-39-7:O=C(O)C(c2ccc(c1nccs1)c(c2)C(F)(F)F)C                                                                                                   :      7.6930:      3.0600:      3.8098:     -0.7498:      0.0006:    YES   
*:    132483-42-2:O=C(O)C(c1ccc(cc1)c2nc(cs2)C)C                                                                                                          :      6.4825:      3.0300:      3.2389:     -0.2089:      0.0005:    YES   
*:    132483-44-4:O=C(O)C(c1ccc(cc1)c2nc(C=C)cs2)C                                                                                                        :      6.8365:      3.6200:      3.4059:      0.2141:      0.0006:    YES   
*:    132483-45-5:O=C(O)C(c1ccc(cc1)c2nc(cs2)C(F)(F)F)C                                                                                                   :      7.6930:      3.7800:      3.8098:     -0.0298:      0.0006:    YES   
*:    132483-47-7:O=C(O)C(c1ccc(cc1)c2nc(cs2)CC)C                                                                                                         :      7.1015:      3.7500:      3.5308:      0.2192:      0.0006:    YES   
*:    132483-50-2:O=C(O)C(c1ccc(cc1)c2nc(cs2)C(=O)N)C                                                                                                     :      4.1759:      2.1700:      2.1511:      0.0189:      0.0006:    YES   
*:    132483-52-4:O=C(O)C(c1ccc(cc1)c2nc(cs2)C(=O)N(C)C)C                                                                                                 :      5.6183:      2.1500:      2.8313:     -0.6813:      0.0006:    YES   
*:    132483-57-9:O=C(O)C(c1ccc(c(OC)c1)c2nccs2)C                                                                                                         :      5.4645:      2.4700:      2.7588:     -0.2888:      0.0005:    YES   
*:    132483-58-0:O=C(O)C(c2ccc(c1nccs1)c(c2)SC)C                                                                                                         :      7.3603:      3.0200:      3.6529:     -0.6329:      0.0005:    YES   
*:    132483-59-1:O=C(O)C(c1ccc(c(c1)[N+](=O)[O-])c2nccs2)C                                                                                               :      5.3757:      2.0600:      2.7169:     -0.6569:      0.0007:    YES   
*:    132483-60-4:O=C(O)C(c1ccc(c(N)c1)c2nccs2)C                                                                                                          :      4.6355:      2.4500:      2.3678:      0.0822:      0.0005:    YES   
*:    132786-14-2:N1=C(OC(C1)CN3CCN(c2ccc(OC)cc2)CC3)N                                                                                                    :      0.9092:      0.6800:      0.6104:      0.0696:      0.0007:    YES   
*:    132911-42-3:O=C(NC)c1ccc[nH]1                                                                                                                       :      0.5212:      0.4200:      0.4274:     -0.0074:      0.0003:    YES   
*:    134917-53-6:O=C(O)CCSC1=NS(=O)(=O)c2cc(cc(c2(N1))Cl)Cl                                                                                              :      3.3849:      1.7900:      1.7780:      0.0120:      0.0007:    YES   
*:    135832-43-8:O=C(OC)c1cc(ccc1S(=O)(=O)CCO)S(=O)(=O)N                                                                                                 :     -0.2289:     -0.4700:      0.0737:     -0.5437:      0.0005:    YES   
*:    135832-45-0:O=S(=O)(N)c1ccc(c(N)c1)S(=O)(=O)CCO                                                                                                     :     -0.3938:     -0.6000:     -0.0041:     -0.5959:      0.0005:    YES   
*:    136309-10-9:O=C(OCC)c1nc(cnc1)N(C)C                                                                                                                 :      1.5147:      1.2400:      0.8959:      0.3441:      0.0003:    YES   
*:    136309-12-1:O=C(Nc1ncc(nc1)Cl)C                                                                                                                     :      1.5980:      0.5600:      0.9352:     -0.3752:      0.0003:    YES   
*:    136389-76-9:O=[N+]([O-])c3c(nn(c1ccccc1)c3(Nc2ccc(cc2)C))C                                                                                          :      7.1200:      3.4300:      3.5395:     -0.1095:      0.0009:    YES   
*:    136389-77-0:O=[N+]([O-])c3c(nn(c1ccccc1)c3(Nc2cccc(c2)C))C                                                                                          :      7.1200:      3.2500:      3.5395:     -0.2895:      0.0009:    YES   
*:    136389-80-5:O=[N+]([O-])c1ccc(cc1)Nc3c(c(nn3(c2ccccc2))C)[N+](=O)[O-]                                                                               :      6.0131:      2.7800:      3.0175:     -0.2375:      0.0010:    YES   
*:    136944-22-4:O=C(C=Cc1ccc(O)c(O)c1)Nc2ccc(OC)c(OC)c2                                                                                                 :      4.7317:      2.3000:      2.4132:     -0.1132:      0.0006:    YES   
*:    137302-31-9:O=C(NC(C(=O)NC(COC(F)(F)C(=O)NCCN1CCOCC1)CC2CCCCC2)CC=C)C(NS(=O)(=O)N3CCOCC3)Cc4ccccc4                                                  :      5.4133:      3.1700:      2.7346:      0.4354:      0.0017:    YES   
*:    137302-63-7:O=C(NC(C(=O)C(F)(F)C(=O)NCCN1CCOCC1)CC2CCCCC2)C(NC(=O)C(NS(=O)(=O)N3CCOCC3)Cc4ccc(OC)cc4)CC=C                                           :      5.1582:      2.7300:      2.6143:      0.1157:      0.0018:    YES   
*:    138324-57-9:O=C(NCC)c1ccccc1(OCC)                                                                                                                   :      3.9666:      2.4000:      2.0523:      0.3477:      0.0004:    YES   
*:    138568-65-7:O=C(O)C(c1ccc(cc1)c2nc(cs2)CO)C                                                                                                         :      5.4645:      2.2500:      2.7588:     -0.5088:      0.0005:    YES   
*:    138568-67-9:O=C(O)C(c1ccc(cc1)c2ncc(CC)s2)C                                                                                                         :      7.1015:      3.7200:      3.5308:      0.1892:      0.0006:    YES   
*:    138568-70-4:O=C(O)C(c1ccc(c(F)c1)c2nc(cs2)C)C                                                                                                       :      6.9542:      3.5200:      3.4614:      0.0586:      0.0006:    YES   
*:    138568-76-0:O=C(O)C(c1ccc(c(F)c1)c2nc(c(C)s2)C)C                                                                                                    :      7.7776:      3.7400:      3.8497:     -0.1097:      0.0006:    YES   
*:    138568-77-1:O=C(O)C(c1ccc(c(F)c1)c2nc(c(C)s2)CC)C                                                                                                   :      8.3966:      4.4400:      4.1416:      0.2984:      0.0006:    YES   
*:    138568-78-2:O=C(O)C(c2ccc(c1nc(cs1)C)c(c2)Cl)C                                                                                                      :      7.8137:      3.6500:      3.8667:     -0.2167:      0.0006:    YES   
*:    138568-82-8:O=C(O)C(c2ccc(c1ncc(C)s1)c(c2)Cl)C                                                                                                      :      7.8137:      3.6600:      3.8667:     -0.2067:      0.0006:    YES   
*:    138568-83-9:O=C(O)C(c2ccc(c1ncc(CC)s1)c(c2)Cl)C                                                                                                     :      8.4326:      4.3900:      4.1586:      0.2314:      0.0006:    YES   
*:    138848-11-0:O=C2N=C(N=CN1CCOCC1)C=CN2C3OC(CO)C(O)C3                                                                                                 :     -4.2509:     -1.5400:     -1.8232:      0.2832:      0.0007:    YES   
*:    138848-12-1:O=C2N=C(N=CN1CCCC1)C=CN2C3OC(CO)C(O)C3                                                                                                  :     -3.2328:     -1.0200:     -1.3431:      0.3231:      0.0007:    YES   
*:    139326-34-4:O=C(OC(C)C)CSc1ccc(cc1)[N+](=O)[O-]                                                                                                     :      5.7891:      2.7900:      2.9119:     -0.1219:      0.0005:    YES   
*:    139326-39-9:O=C(OC(C)C)CS(=O)c1ccc(cc1)[N+](=O)[O-]                                                                                                 :      4.7106:      1.6400:      2.4032:     -0.7632:      0.0006:    YES   
*:    139326-48-0:O=C(OC(C)C)CS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]                                                                                             :      3.6320:      1.8000:      1.8946:     -0.0946:      0.0006:    YES   
*:    139359-11-8:O=C(OC(C)C)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                         :      5.3012:      2.8100:      2.6818:      0.1282:      0.0007:    YES   
*:    139733-95-2:O=C(NCc1ccccc1)COc3ccc(OCCNCC(O)COc2ccccc2)cc3                                                                                          :      7.8904:      3.2000:      3.9029:     -0.7029:      0.0010:    YES   
*:    139734-21-7:O=C(N1CCCCC1)COc3ccc(OCCNCC(O)COc2ccccc2)cc3                                                                                            :      6.1649:      2.6000:      3.0891:     -0.4891:      0.0009:    YES   
*:    140706-47-4:O=C(Nc1nonc1(N))C                                                                                                                       :     -1.9398:     -0.2300:     -0.7332:      0.5032:      0.0003:    YES   
*:    141018-17-9:O=C2N=C(N=CN1CCOCC1)C=CN2C3OC(CO)CC3                                                                                                    :     -3.4373:     -0.9700:     -1.4395:      0.4695:      0.0007:    YES   
*:    141018-23-7:O=C2N=C(N=CN1CCOCC1)C=CN2C3OC(CO)C(F)C3                                                                                                 :     -2.9657:     -0.6800:     -1.2171:      0.5371:      0.0007:    YES   
*:    141043-80-3:O=C1N=C(N=CN(C(C)C)C(C)C)C=CN1C2OC(CO)CC2                                                                                               :      0.9595:      0.7200:      0.6341:      0.0859:      0.0005:    YES   
*:    142312-63-8:O=C(Nc1ccc2nn(nc2(c1))C)CCl                                                                                                             :      2.4633:      1.2200:      1.3433:     -0.1233:      0.0004:    YES   
*:    142312-66-1:O=C(Nc1ccc2nn(nc2(c1))C)c3ccc(cc3)Cl                                                                                                    :      4.7228:      3.1300:      2.4090:      0.7210:      0.0008:    YES   
*:    142472-21-7:O=C(NCC)c1cocc1                                                                                                                         :      2.3592:      0.7200:      1.2942:     -0.5742:      0.0004:    YES   
*:    142708-13-2:O=C(NC(CC1CCCCC1)C(O)CC(C(=O)NCCCNc2nc(n[nH]2)N)C(C)C)C(OC(C(=O)N3CCC(OCOC)CC3)Cc4ccccc4)CCCC                                           :      9.4843:      4.3000:      4.6546:     -0.3546:      0.0018:    YES   
*:    142978-29-8:O=[N+]([O-])c2cnc(Nc1c(cc(cc1Cl)[N+](=O)[O-])[N+](=O)[O-])c(c2)Cl                                                                       :      6.5140:      2.6000:      3.2538:     -0.6538:      0.0011:    YES   
*:    142978-30-1:O=[N+]([O-])c2cc(c(Nc1ncc(cc1Cl)C(F)(F)F)c(c2)Cl)[N+](=O)[O-]                                                                           :      8.8313:      3.7400:      4.3467:     -0.6067:      0.0010:    YES   
*:    143121-07-7:O=C(Oc1cc(OCC#C)c(cc1Cl)Cl)N(CC)CC                                                                                                      :      8.0473:      3.9500:      3.9769:     -0.0269:      0.0007:    YES   
*:    143121-08-8:O=C(Oc1cc(O)c(cc1Cl)Cl)N2CCCC2                                                                                                          :      4.6757:      2.9800:      2.3868:      0.5932:      0.0006:    YES   
*:    143121-10-2:O=C(Oc1cc(OCC#C)c(cc1Cl)Cl)N2CCC(F)(F)C2                                                                                                :      8.0555:      3.4200:      3.9808:     -0.5608:      0.0007:    YES   
*:    143359-96-0:O=C(Nc2ccccc2(Oc1ccccc1))C                                                                                                              :      5.5804:      2.3700:      2.8135:     -0.4435:      0.0005:    YES   
*:    143360-00-3:O=C(Nc1ccc(cc1C)CCCC)C                                                                                                                  :      6.2225:      3.1000:      3.1163:     -0.0163:      0.0004:    YES   
*:    143360-01-4:O=C(Nc1ccc(cc1(OC))Br)C                                                                                                                 :      4.1158:      2.0200:      2.1227:     -0.1027:      0.0004:    YES   
*:    143360-02-5:O=C(Nc1ccc(c(c1)C)CCCC)C                                                                                                                :      6.4270:      3.6400:      3.2127:      0.4273:      0.0004:    YES   
*:    143360-03-6:O=C(Nc1ccc(OC)c(c1)CCC)C                                                                                                                :      4.7900:      2.7200:      2.4407:      0.2793:      0.0004:    YES   
*:    143360-08-1:O=C(Nc1cc(cc(c1Cl)C(F)(F)F)Cl)C                                                                                                         :      7.4150:      3.2700:      3.6787:     -0.4087:      0.0005:    YES   
*:    143360-10-5:O=C(Nc1cc(cc(c1Br)C(F)(F)F)Cl)C                                                                                                         :      7.4709:      3.2600:      3.7051:     -0.4451:      0.0005:    YES   
*:    143360-15-0:O=C(Nc1cc(c(F)cc1(F))C(F)(F)F)C                                                                                                         :      5.9005:      2.3400:      2.9644:     -0.6244:      0.0004:    YES   
*:    143360-16-1:O=C(Nc1cc(c(cc1(F))Cl)C(F)(F)F)C                                                                                                        :      6.7600:      3.0200:      3.3698:     -0.3498:      0.0005:    YES   
*:    143360-17-2:O=C(Nc1cc(OCC=C)c(cc1(F))Cl)C                                                                                                           :      5.5044:      2.7600:      2.7776:     -0.0176:      0.0005:    YES   
*:    143360-18-3:O=C(Nc1cc(c(cc1(F))Br)C(F)(F)F)C                                                                                                        :      6.8159:      3.1700:      3.3962:     -0.2262:      0.0005:    YES   
*:    143360-19-4:O=C(Nc1cc(c(cc1Cl)Cl)C(F)(F)F)C                                                                                                         :      7.4150:      3.2400:      3.6787:     -0.4387:      0.0005:    YES   
*:    143390-89-0:O=C(OC)C(=NOC)c1ccccc1COc2ccccc2C                                                                                                       :      5.7552:      3.4000:      2.8959:      0.5041:      0.0006:    YES   
*:    143502-46-9:O=C(OCC)C(Oc2cc(Oc1ccc(cc1Cl)C(F)(F)F)ccc2[N+](=O)[O-])C                                                                                :      9.5065:      4.5300:      4.6651:     -0.1351:      0.0009:    YES   
*:    143509-51-7:O=S(=O)(N)c1cc(cs1)S(=O)(=O)c2ccc(cc2)CN3CCOCC3                                                                                         :      2.7618:      0.9800:      1.4841:     -0.5041:      0.0009:    YES   
*:    144106-11-6:O=C(OC(COc1ccccc1(OCC=C))CNC(C)C)CCC                                                                                                    :      7.0262:      3.9500:      3.4953:      0.4547:      0.0006:    YES   
*:    144106-14-9:O=C(OC(COc1ccccc1(OCC=C))CNC(C)C)C(C)C                                                                                                  :      7.2307:      3.7700:      3.5918:      0.1782:      0.0006:    YES   
*:    144881-35-6:N1=C(OC(C1)CN3CCN(c2ccc(cc2)Cl)CC3)N                                                                                                    :      2.4350:      1.7100:      1.3300:      0.3800:      0.0007:    YES   
*:    144881-42-5:N1=C(OC(C1)CN3CCN(c2ccccc2Cl)CC3)N                                                                                                      :      2.2305:      1.8700:      1.2335:      0.6365:      0.0007:    YES   
*:    145253-87-8:O=C(NCCN2CCN(c1ccccc1(OC))CC2)c3ccc[nH]3                                                                                                :      3.1131:      1.6000:      1.6498:     -0.0498:      0.0008:    YES   
*:    145348-19-2:O=C(OC)C1(CC1)S(=O)(=O)c2ccc(cc2)C                                                                                                      :      4.0083:      1.7700:      2.0720:     -0.3020:      0.0005:    YES   
*:    145348-23-8:O=C(OC(C)C)C1(CC1)S(=O)(=O)c2ccc(cc2)Cl                                                                                                 :      5.9584:      2.6400:      2.9917:     -0.3517:      0.0006:    YES   
*:    145348-25-0:O=C(OC)C1(CC1)S(=O)(=O)c2ccc(cc2)Br                                                                                                     :      4.5719:      2.3200:      2.3378:     -0.0178:      0.0005:    YES   
*:    145348-26-1:O=C(OC)C1(CC1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]                                                                                           :      2.9014:      1.3300:      1.5500:     -0.2200:      0.0006:    YES   
*:    145348-27-2:O=C(OC(C)C)C1(CC1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]                                                                                       :      4.3438:      2.0500:      2.2303:     -0.1803:      0.0007:    YES   
*:    145409-22-9:O=S(c1nonc1C)c2ccccc2                                                                                                                   :      4.0415:      1.7600:      2.0877:     -0.3277:      0.0005:    YES   
*:    145409-24-1:[O-][n+]1onc(c1Cc2ccccc2)C                                                                                                              :      6.8731:      2.2200:      3.4231:     -1.2031:      0.0010:    YES   
*:    146252-77-9:C1=C(CCC)SSC1=S                                                                                                                         :      5.8124:      2.8300:      2.9229:     -0.0929:      0.0002:    YES   
*:    147064-42-4:O(c1ccc2c(c1)C3(NC)(CCCCC3(C2)))C                                                                                                       :      6.0810:      3.5400:      3.0495:      0.4905:      0.0006:    YES   
*:    147064-47-9:c1ccc2c(c1)CC3(NC)(CC=CCC23)                                                                                                            :      5.8061:      3.2800:      2.9199:      0.3601:      0.0006:    YES   
*:    147085-68-5:c1ccc2c(c1)CC3CCCCC23(NC)                                                                                                               :      5.8666:      3.3800:      2.9484:      0.4316:      0.0005:    YES   
*:    147085-73-2:c1ccc2c(c1)CC3CCCCCC23(NC)                                                                                                              :      6.4855:      3.7700:      3.2403:      0.5297:      0.0006:    YES   
*:    147085-78-7:O(c1ccc2c(c1)CC3CCCCC23(NC))C                                                                                                           :      5.6720:      3.5100:      2.8566:      0.6534:      0.0006:    YES   
*:    147102-63-4:O(c1ccc(cc1Cl)Cl)c2cccc(c2Cl)Cl                                                                                                         :     11.5647:      5.8800:      5.6358:      0.2442:      0.0008:    YES   
*:    148727-67-7:NC23(c1ccccc1C(C)CC3(CC=CC2))                                                                                                           :      6.4250:      3.4000:      3.2118:      0.1882:      0.0006:    YES   
*:    149151-30-4:O=C(OC)n2cc(c1ccccc12)CC(NC(=O)CC3NC(=O)C5N(C3(=O))C4CCC5(CC4))C(=O)NC(C(=O)N(C)Cc6ccccc6)Cc7ccccc7                                     :      7.2726:      4.0500:      3.6115:      0.4385:      0.0032:    YES   
*:    149151-32-6:O=C(OC(C)(C)C)n2cc(c1ccccc12)CC(NC(=O)CC3NC(=O)C5N(C3(=O))C4CCC5(CC4))C(=O)NC(C(=O)N(C)Cc6ccccc6)Cc7ccccc7                              :      9.5385:      5.3300:      4.6802:      0.6498:      0.0032:    YES   
*:    149589-40-2:O=C(c2cccc(Oc1ccccc1)c2)N(C)CCC                                                                                                         :      7.6418:      3.4400:      3.7857:     -0.3457:      0.0006:    YES   
*:    149589-41-3:O=C(c2cccc(Oc1ccccc1)c2)N(C)CCCC                                                                                                        :      8.2607:      3.8900:      4.0776:     -0.1876:      0.0006:    YES   
*:    149589-42-4:O=C(c2cccc(Oc1ccccc1)c2)N(C)CCCCC                                                                                                       :      8.8797:      4.4300:      4.3695:      0.0605:      0.0006:    YES   
*:    149589-43-5:O=C(c2cccc(Oc1ccccc1)c2)N(C)CCCCCC                                                                                                      :      9.4987:      5.0100:      4.6614:      0.3486:      0.0006:    YES   
*:    150079-41-7:O=C(NCC)c1ccsc1                                                                                                                         :      2.8975:      1.1800:      1.5481:     -0.3681:      0.0003:    YES   
*:    150224-24-1:c2cc(c1c(cc(c(c1Cl)Cl)Cl)c2Cl)Cl                                                                                                        :     12.5135:      6.8000:      6.0833:      0.7167:      0.0008:    YES   
*:    150900-05-3:O=C2N(OCc1ccc(OC)cc1)C(=O)C3(C2)(CCCC3)                                                                                                 :      3.1158:      2.2300:      1.6511:      0.5789:      0.0007:    YES   
*:    150900-10-0:O=C1N(OC)C(=O)C2(C1)(CCCC2)                                                                                                             :      0.6364:      1.1500:      0.4817:      0.6683:      0.0003:    YES   
*:    151360-55-3:O=C(Oc1c(cccc1CC)CC)C                                                                                                                   :      5.8136:      3.4000:      2.9234:      0.4766:      0.0004:    YES   
*:    155999-92-1:O(c1ccc(cc1Cl)Cl)c2cc(ccc2Cl)Cl                                                                                                         :     11.5647:      5.7800:      5.6358:      0.1442:      0.0008:    YES   
*:    155999-97-6:O(c1ccc(c(c1)Cl)Cl)c2c(c(cc(c2Cl)Cl)Cl)Cl                                                                                               :     14.4315:      6.7800:      6.9878:     -0.2078:      0.0009:    YES   
*:    156242-70-5:n1c(nc(nc1C)C(Cl)(Cl)Cl)NCc2ccccc2                                                                                                      :      8.3048:      3.8600:      4.0983:     -0.2383:      0.0007:    YES   
*:    156741-79-6:O=C(NCCC)c1cocc1                                                                                                                        :      2.9781:      1.2000:      1.5862:     -0.3862:      0.0004:    YES   
*:    156741-80-9:O=C(NCC)c1ccc[nH]1                                                                                                                      :      1.1401:      0.8000:      0.7193:      0.0807:      0.0003:    YES   
*:    156741-81-0:O=C(NCCC)c1cccn1C                                                                                                                       :      2.7517:      1.6300:      1.4794:      0.1506:      0.0003:    YES   
*:    157683-71-1:O(c1ccc(cc1)Cl)c2cccc(c2Cl)Cl                                                                                                           :     10.4381:      5.6300:      5.1044:      0.5256:      0.0007:    YES   
*:    157683-73-3:O(c1ccc(cc1Cl)Cl)c2cc(cc(c2Cl)Cl)Cl                                                                                                     :     12.8959:      6.5400:      6.2636:      0.2764:      0.0009:    YES   
*:    159553-69-2:O(c1ccc(c(c1)Cl)Cl)c2c(ccc(c2Cl)Cl)Cl                                                                                                   :     13.1003:      6.3100:      6.3600:     -0.0500:      0.0009:    YES   
*:    160282-04-2:O(c1cc(cc(c1)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl                                                                                                   :     13.1003:      6.6600:      6.3600:      0.3000:      0.0009:    YES   
*:    160282-05-3:O(c1ccc(cc1)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl                                                                                                   :     13.1003:      6.4700:      6.3600:      0.1100:      0.0009:    YES   
*:    160282-10-0:O(c1cccc(c1Cl)Cl)c2ccc(c(c2Cl)Cl)Cl                                                                                                     :     12.8959:      6.3000:      6.2636:      0.0364:      0.0009:    YES   
*:    160790-03-4:O=C(OC(C)C)C1(CCC1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]                                                                                      :      4.9628:      2.3600:      2.5222:     -0.1622:      0.0007:    YES   
*:    160790-08-9:O=C(OC)C1(CCCCC1)S(=O)(=O)c2ccc(cc2)Br                                                                                                  :      6.4288:      2.9400:      3.2136:     -0.2736:      0.0006:    YES   
*:    160790-09-0:O=C(OC)C1(CCC1)S(=O)(=O)c2ccc(cc2)Cl                                                                                                    :      5.1349:      2.2800:      2.6034:     -0.3234:      0.0006:    YES   
*:    160790-19-2:O=C(OC)C1(CCCCC1)S(=O)(=O)c2ccccc2                                                                                                      :      5.0417:      2.3000:      2.5594:     -0.2594:      0.0005:    YES   
*:    161316-24-1:O=C(NC(CC1CCCCC1)C(O)CC(C(=O)NCCNc2noc(n2)N)C(C)C)C(OC(C(=O)N3CCC(OCOC)CC3)Cc4ccccc4)CCCC                                               :     10.0844:      4.5000:      4.9376:     -0.4376:      0.0019:    YES   
*:    161316-36-5:O=C(NC(CC1CCCCC1)C(O)CC(C(=O)NCCNc2nc(n[nH]2)N)C(C)C)C(OC(C(=O)N3CCC(OCOC)CC3)Cc4ccccc4)CCCC                                            :      8.8653:      4.0000:      4.3627:     -0.3627:      0.0018:    YES   
*:    162853-26-1:O(c1ccccc1Cl)c2cc(c(cc2Cl)Cl)Cl                                                                                                         :     11.5647:      5.9700:      5.6358:      0.3342:      0.0008:    YES   
*:    162853-27-2:O(c1ccc(c(c1)Cl)Cl)c2cccc(c2Cl)Cl                                                                                                       :     11.7692:      5.9900:      5.7322:      0.2578:      0.0008:    YES   
*:    164584-59-2:C1(=C(CCC)SSC1=S)C                                                                                                                      :      6.6359:      3.4200:      3.3112:      0.1088:      0.0002:    YES   
*:    164584-61-6:O=C1C=C(CC)SS1                                                                                                                          :      3.2976:      1.6900:      1.7368:     -0.0468:      0.0002:    YES   
*:    164584-62-7:O=C1C=C(CCC)SS1                                                                                                                         :      3.9165:      2.2400:      2.0287:      0.2113:      0.0002:    YES   
*:    164584-63-8:O=C1C(=C(CC)SS1)CC                                                                                                                      :      4.7400:      2.7800:      2.4171:      0.3629:      0.0002:    YES   
*:    169137-05-7:N1=C(OC(C1)COc2ccccc2Cl)N                                                                                                               :      2.5156:      1.7700:      1.3680:      0.4020:      0.0005:    YES   
*:    169137-06-8:O=[N+]([O-])c2ccc(OCC1OC(=NC1)N)cc2                                                                                                     :      0.9010:      1.1700:      0.6065:      0.5635:      0.0005:    YES   
*:    169137-08-0:N1=C(OC(C1)COc2ccccc2(OCC))N                                                                                                            :      1.8133:      1.2400:      1.0368:      0.2032:      0.0004:    YES   
*:    169137-09-1:N1=C(OC(C1)COc2ccccc2(OC))N                                                                                                             :      1.1943:      0.8500:      0.7449:      0.1051:      0.0004:    YES   
*:    174655-01-7:n1cc(c(c2c1nc(nc2(N))N)C)CNc3cc(ccc3C)C                                                                                                 :      4.5657:      2.2900:      2.3349:     -0.0449:      0.0007:    YES   
*:    175601-23-7:n1cc(c(c2c1nc(nc2(N))N)C)CNc3ccccc3                                                                                                     :      3.1232:      2.0200:      1.6546:      0.3654:      0.0007:    YES   
*:    175601-32-8:O=C(c1cccc(c1)NCc3cnc2nc(nc(N)c2c3C)N)C                                                                                                 :      3.0781:      1.4600:      1.6333:     -0.1733:      0.0008:    YES   
*:    175601-33-9:n1cc(c(c2c1nc(nc2(N))N)C)CNc3ccccc3C                                                                                                    :      3.7422:      1.9800:      1.9465:      0.0335:      0.0007:    YES   
*:    184951-42-6:O(c1ccccc1N3CCN(CCNC(C2CCCCC2)=S)CC3)C                                                                                                  :      6.9235:      3.7000:      3.4469:      0.2531:      0.0007:    YES   
*:    185391-33-7:O=C(NCc1ccc(F)cc1)C(=O)c3c[nH]c2ccccc23                                                                                                 :      5.2775:      2.8800:      2.6706:      0.2094:      0.0009:    YES   
*:    204708-08-7:O=C(C=Cc1cccc(c1)Cl)C(F)(F)F                                                                                                            :      7.6659:      3.5800:      3.7970:     -0.2170:      0.0005:    YES   
*:    204708-09-8:O=C(C=Cc1ccc(cc1)Cl)C(F)(F)F                                                                                                            :      7.6659:      3.6300:      3.7970:     -0.1670:      0.0005:    YES   
*:    204708-11-2:O=C(C=Cc1cccc(OC)c1)C(F)(F)F                                                                                                            :      6.1402:      3.0500:      3.0774:     -0.0274:      0.0004:    YES   
*:    204708-12-3:O=C(C=Cc1cccc(c1)[N+](=O)[O-])C(F)(F)F                                                                                                  :      6.0514:      2.6600:      3.0356:     -0.3756:      0.0006:    YES   
*:    212485-59-1:O=C(c1ccc(cc1)C)N(N=CC)c2ccccc2                                                                                                         :      6.5478:      3.6000:      3.2697:      0.3303:      0.0006:    YES   
*:    212485-70-6:O=C(c1ccc(cc1)C)N(NC(Nc2ccccc2)=S)c3ccccc3                                                                                              :      8.4571:      4.0800:      4.1702:     -0.0902:      0.0009:    YES   
*:    212485-74-0:O=C(c1ccc(cc1)[N+](=O)[O-])N(NC(Nc2ccccc2)=S)c3ccccc3                                                                                   :      7.3503:      3.8700:      3.6482:      0.2218:      0.0011:    YES   
*:    212485-89-7:O=C(c1ccc(cc1)[N+](=O)[O-])N(NC(Nc2ccccc2)=S)C                                                                                          :      5.2952:      2.6800:      2.6790:      0.0010:      0.0008:    YES   
*:      3511-16-8:O=C(O)C4N3C(=O)C(N1C(=O)C(NC1(C)C)c2ccccc2)C3SC4(C)(C)                                                                                  :      3.1179:      0.9500:      1.6521:     -0.7021:      0.0012:    YES   

The number of outliers is 2
