This file contains prediction for the invisible validation set

Data taken from file #ValidationSet311.txt

The average of DefectSMILES =     2.67105
Substance falls into domain of applicability if DefectSMILES <      5.34211

Rm2(x,y) calculation for validation set from input file
n           =     311
r2          =    0.5420
r02         =    0.4621
rr02        =    0.5123
(r2-r02)/r2 =    0.1474 should be < 0.1
(r2-rr02)/r2=    0.0549 should be < 0.1
k           =    0.8749 should be 0.85 <  k < 1.15
kk          =    0.9881 should be 0.85 < kk < 1.15
Rm2(test)   =    0.3888 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =     311
r2          =    0.5420
r02         =    0.5123
rr02        =    0.4621
(r2-r02)/r2 =    0.0549 should be < 0.1
(r2-rr02)/r2=    0.1474 should be < 0.1
k           =    0.9881 should be 0.85 <  k < 1.15
kk          =    0.8749 should be 0.85 < kk < 1.15
R*m2(test)  =    0.4486 should be > 0.5

Average Rm2 = 0.4187 should be larger 0.5
Delta Rm2 = 0.0597 should be lower 0.2

IIC(validation)             =   0.6785
CII(validation)             =   0.7899
RMSE(validation)            =   1.0290
MAE(validation)             =   0.8297
CCC(validation)             =   0.7299
Y-randomization(validation) =   0.0033
q2(validation)              =   0.5362
CCCP                        =   0.2806

The number of active (not blocked) attributes      =162

Set:        CAS  :SMILES                                                                                                                                                                                                                                                                                                                                                                                                                              :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
-:        51-03-6:CCCc1cc2OCOc2cc1COCCOCCOCCCC                                                                                                                                                                                                                                                                                                                                                                                                        :      6.6000:      1.7400:      1.8849:     -0.1449:      1.0723:    YES   
+:        68-12-2:CN(C)C=O                                                                                                                                                                                                                                                                                                                                                                                                                            :     -0.7634:     -1.9900:     -0.0152:     -1.9748:      0.0146:    YES   
-:        76-06-2:ClC(Cl)(Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                                             :      7.8514:      4.5000:      2.2078:      2.2922:      0.0404:    YES   
*:        79-09-4:CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                                                            :     -0.1650:      0.0400:      0.1392:     -0.0992:      0.0095:    YES   
+:        94-11-1:Clc1cc(Cl)ccc1OCC(=O)OC(C)C                                                                                                                                                                                                                                                                                                                                                                                                         :      6.0957:      2.5800:      1.7548:      0.8252:      1.0541:    YES   
*:        98-01-1:O=Cc1ccco1                                                                                                                                                                                                                                                                                                                                                                                                                          :      2.5171:      1.5000:      0.8313:      0.6687:      2.0239:    YES   
#:      2439-01-2:Cc1ccc2nc3SC(=O)Sc3nc2c1                                                                                                                                                                                                                                                                                                                                                                                                            :      6.8266:      3.2600:      1.9434:      1.3166:      3.0921:    YES   
-:      4299-07-4:O=C1c2ccccc2SN1CCCC                                                                                                                                                                                                                                                                                                                                                                                                                 :      6.2105:      3.0900:      1.7844:      1.3056:      1.0666:    YES   
-:      7673-09-8:ClNc1nc(NCl)nc(NCl)n1                                                                                                                                                                                                                                                                                                                                                                                                               :      3.4095:      2.0600:      1.0616:      0.9984:      3.0925:    YES   
*:       100-02-7:O=[N+]([O-])c1ccc(O)cc1                                                                                                                                                                                                                                                                                                                                                                                                             :      5.9602:      1.4900:      1.7198:     -0.2298:      0.0478:    YES   
#:       101-21-3:Clc1cc(NC(=O)OC(C)C)ccc1                                                                                                                                                                                                                                                                                                                                                                                                            :      3.6111:      1.5700:      1.1136:      0.4564:      0.0508:    YES   
*:     10222-01-2:BrC(Br)(C#N)C(N)=O                                                                                                                                                                                                                                                                                                                                                                                                                  :      8.7046:      2.0200:      2.4280:     -0.4080:      3.0634:    YES   
-:    102851-06-9:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :     17.9368:      5.7400:      4.8103:      0.9297:      1.1926:    YES   
-:    103361-09-7:O=C4C=1CCCCC=1C(=O)N4c2cc3c(cc2F)OCC(=O)N3CC#C                                                                                                                                                                                                                                                                                                                                                                                      :     10.3199:      2.1900:      2.8448:     -0.6548:      8.1439:          No
+:    104040-78-0:O=S(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c2ncccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                                    :      5.8719:      0.5500:      1.6970:     -1.1470:      0.1806:    YES   
-:     10453-86-8:O=C(OCc2cc(Cc1ccccc1)oc2)C3C(/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                                       :     17.5842:      5.6200:      4.7193:      0.9007:      7.1130:          No
-:       104-55-2:O=C\C=C\c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                                                    :      5.5750:      1.9000:      1.6204:      0.2796:      1.0588:    YES   
*:    104653-34-1:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C=5C(=O)c6ccccc6SC=5O                                                                                                                                                                                                                                                                                                                                                                         :     22.1667:      4.0200:      5.9018:     -1.8818:     13.1639:          No
#:    105512-06-9:O=C(OCC#C)[C@@H](C)Oc1ccc(cc1)Oc2ncc(Cl)cc2F                                                                                                                                                                                                                                                                                                                                                                                        :      9.1327:      2.9500:      2.5384:      0.4116:      2.1177:    YES   
-:    105726-67-8:CC(C)CCC(C)(CC)C(=O)NC                                                                                                                                                                                                                                                                                                                                                                                                              :      2.3933:      0.4100:      0.7994:     -0.3894:      0.0309:    YES   
+:     10605-21-7:O=C(OC)Nc1nc2ccccc2n1                                                                                                                                                                                                                                                                                                                                                                                                               :      0.5442:      2.1600:      0.3222:      1.8378:      0.0831:    YES   
*:      1071-83-6:OC(=O)CNCP(=O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                                  :     -4.0233:      0.1000:     -0.8564:      0.9564:      3.0222:    YES   
*:    107534-96-3:OC(Cn1cncn1)(CCc2ccc(Cl)cc2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                                :      5.4293:      1.8400:      1.5828:      0.2572:      1.1170:    YES   
-:       108-62-3:CC1OC(C)OC(C)OC(C)O1                                                                                                                                                                                                                                                                                                                                                                                                                :      1.3289:      0.4100:      0.5247:     -0.1147:      2.0317:    YES   
+:    110488-70-5:O=C(\C=C(/c1ccc(Cl)cc1)c2ccc(OC)c(OC)c2)N3CCOCC3                                                                                                                                                                                                                                                                                                                                                                                    :     12.7702:      1.8000:      3.4771:     -1.6771:      4.1276:    YES   
*:      1114-71-2:O=C(SCCC)N(CCCC)CC                                                                                                                                                                                                                                                                                                                                                                                                                  :      4.6952:      1.4400:      1.3934:      0.0466:      0.0358:    YES   
-:    111988-49-9:Clc2ncc(CN1CCS\C1=N\C#N)cc2                                                                                                                                                                                                                                                                                                                                                                                                         :      5.9371:      0.9200:      1.7138:     -0.7938:      2.1139:    YES   
*:       112-05-0:O=C(O)CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                                      :      0.2145:      0.2400:      0.2371:      0.0029:      0.0194:    YES   
+:       112-12-9:CC(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                                     :      2.3111:      1.7500:      0.7782:      0.9718:      0.0193:    YES   
#:    112143-82-5:CC(C)(C)c1nc(SCC(=O)OCC)n(n1)C(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                                             :     11.5995:      2.7700:      3.1750:     -0.4050:      0.1139:    YES   
*:    112281-77-3:FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl                                                                                                                                                                                                                                                                                                                                                                                             :      5.9889:      1.9800:      1.7272:      0.2528:      3.1531:    YES   
*:      1134-23-2:CCN(C(=O)SCC)C1CCCCC1                                                                                                                                                                                                                                                                                                                                                                                                               :      4.7677:      1.4900:      1.4121:      0.0779:      0.0561:    YES   
+:       113-48-4:CCC(CCCC)CN2C(=O)[C@@H]3[C@H]1C[C@H](C=C1)[C@@H]3C2=O                                                                                                                                                                                                                                                                                                                                                                               :      7.9900:      3.2100:      2.2436:      0.9664:      9.0703:          No
+:       114-26-1:CC(C)Oc1ccccc1OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                                              :      5.0747:      1.7500:      1.4913:      0.2587:      1.0496:    YES   
#:    114369-43-6:Clc3ccc(CCC(Cn1cncn1)(C#N)c2ccccc2)cc3                                                                                                                                                                                                                                                                                                                                                                                              :     10.5526:      2.3500:      2.9048:     -0.5548:      1.1575:    YES   
-:       115-29-7:ClC2=C(Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                         :     19.7694:      5.6900:      5.2832:      0.4068:      4.1181:    YES   
#:       115-32-2:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                           :     10.9439:      3.4800:      3.0058:      0.4742:      0.1009:    YES   
+:       116-06-3:CC(C)(\C=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                                              :      3.8478:      2.5300:      1.1747:      1.3553:      3.0497:    YES   
*:    116255-48-2:BrC2CC(Cn1cncn1)(OC2)c3ccc(Cl)cc3Cl                                                                                                                                                                                                                                                                                                                                                                                                 :      9.9653:      2.3500:      2.7533:     -0.4033:      3.1485:    YES   
+:    117337-19-6:O=C(OC)CSc3cc(/N=C1/SC(=O)N2CCCCN12)c(F)cc3Cl                                                                                                                                                                                                                                                                                                                                                                                       :      8.3605:      3.9700:      2.3392:      1.6308:      8.1292:          No
#:    117718-60-2:CC(C)Cc1c(c(nc(C(F)F)c1C(=O)OC)C(F)(F)F)C2=NCCS2                                                                                                                                                                                                                                                                                                                                                                                    :     11.0227:      2.0700:      3.0261:     -0.9561:      2.1653:    YES   
-:       118-52-5:O=C1N(Cl)C(=O)N(Cl)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                                           :      2.4799:      2.3400:      0.8217:      1.5183:      0.0600:    YES   
+:    119168-77-3:Clc2c(C(=O)NCc1ccc(cc1)C(C)(C)C)n(C)nc2CC                                                                                                                                                                                                                                                                                                                                                                                           :     10.3634:      4.2700:      2.8560:      1.4140:      0.1161:    YES   
-:      1192-52-5:O=C1SSC(Cl)=C1Cl                                                                                                                                                                                                                                                                                                                                                                                                                    :      8.4520:      4.1300:      2.3628:      1.7672:      2.0474:    YES   
#:    119446-68-3:Clc1ccc(cc1)Oc2ccc(c(Cl)c2)[C@@]4(Cn3ncnc3)OC[C@@H](C)O4                                                                                                                                                                                                                                                                                                                                                                            :      7.1061:      2.5800:      2.0155:      0.5645:     11.1375:          No
+:    120068-37-3:FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                                :     17.5202:      3.2500:      4.7028:     -1.4528:      2.2117:    YES   
-:    120116-88-3:N#Cc2nc(Cl)c(c1ccc(C)cc1)n2S(=O)(=O)N(C)C                                                                                                                                                                                                                                                                                                                                                                                           :     10.0331:      4.9900:      2.7708:      2.2192:      1.1214:    YES   
#:       120-32-1:Oc2ccc(Cl)cc2Cc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                                              :      8.8715:      2.4800:      2.4710:      0.0090:      0.0708:    YES   
-:       120-36-5:Clc1cc(Cl)ccc1OC(C)C(=O)O                                                                                                                                                                                                                                                                                                                                                                                                           :      5.5829:      2.6700:      1.6224:      1.0476:      1.0508:    YES   
*:       120-51-4:O=C(OCc1ccccc1)c2ccccc2                                                                                                                                                                                                                                                                                                                                                                                                             :      6.8225:      2.1800:      1.9423:      0.2377:      0.0645:    YES   
+:    120928-09-8:CC(C)(C)c1ccc(cc1)CCOc3ncnc2ccccc23                                                                                                                                                                                                                                                                                                                                                                                                 :     10.2028:      4.4300:      2.8146:      1.6154:      2.1170:    YES   
+:       120-94-5:CN1CCCC1                                                                                                                                                                                                                                                                                                                                                                                                                            :     -0.3168:     -1.5500:      0.1001:     -1.6501:      0.0251:    YES   
+:    121552-61-2:Cc2cc(nc(Nc1ccccc1)n2)C3CC3                                                                                                                                                                                                                                                                                                                                                                                                         :     15.0252:      1.9700:      4.0590:     -2.0890:      0.1108:    YES   
#:       121-75-5:CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                                                    :      8.0748:      3.2900:      2.2655:      1.0245:      3.0513:    YES   
#:       122-39-4:c1ccccc1Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                                                   :      5.1129:      1.8900:      1.5012:      0.3888:      0.0571:    YES   
+:    122453-73-0:CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                                          :     12.3631:      4.7400:      3.3720:      1.3680:      3.1632:    YES   
+:    122454-29-9:Brc1c(C#N)c(nc1C(F)(F)F)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                                                :     12.6255:      5.4300:      3.4397:      1.9903:      1.1563:    YES   
#:    124495-18-7:Fc1ccc(cc1)Oc2ccnc3cc(Cl)cc(Cl)c23                                                                                                                                                                                                                                                                                                                                                                                                  :      8.1512:      3.0600:      2.2852:      0.7748:      2.1217:    YES   
#:    125225-28-7:Clc1ccc(cc1)CC3CCC(C(C)C)C3(O)Cn2cncn2                                                                                                                                                                                                                                                                                                                                                                                              :     10.6293:      2.3400:      2.9246:     -0.5846:      2.1117:    YES   
+:       126-11-4:O=[N+]([O-])C(CO)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                                             :      4.1847:     -0.4400:      1.2616:     -1.7016:      0.0337:    YES   
#:    126833-17-8:O=C(Nc1ccc(O)c(Cl)c1Cl)C2(C)CCCCC2                                                                                                                                                                                                                                                                                                                                                                                                  :      6.3918:      2.3500:      1.8312:      0.5188:      0.0857:    YES   
#:    128639-02-1:O=C(OCC)C(Cl)Cc1cc(c(F)cc1Cl)N2N=C(C)N(C2=O)C(F)F                                                                                                                                                                                                                                                                                                                                                                                   :      8.5472:      2.4100:      2.3873:      0.0227:      3.1320:    YES   
-:    131807-57-3:CC2(OC(=O)N(Nc1ccccc1)C2=O)c4ccc(Oc3ccccc3)cc4                                                                                                                                                                                                                                                                                                                                                                                      :     10.4662:      4.4900:      2.8825:      1.6075:      7.1372:          No
#:    131860-33-8:O=C(OC)\C(=C\OC)c3ccccc3Oc2cc(Oc1ccccc1C#N)ncn2                                                                                                                                                                                                                                                                                                                                                                                     :     17.1875:      2.9300:      4.6169:     -1.6869:      3.1845:    YES   
*:     13194-48-4:CCCSP(=O)(SCCC)OCC                                                                                                                                                                                                                                                                                                                                                                                                                  :      5.6127:      2.3200:      1.6301:      0.6899:      3.0331:    YES   
+:       132-66-1:O=C(O)c1ccccc1C(=O)Nc3cccc2ccccc23                                                                                                                                                                                                                                                                                                                                                                                                  :      9.2131:      0.5800:      2.5592:     -1.9792:      1.1090:    YES   
+:       133-07-3:ClC(Cl)(Cl)SN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                                                     :     13.4657:      4.3000:      3.6565:      0.6435:      2.0879:    YES   
*:       134-20-3:Nc1ccccc1C(=O)OC                                                                                                                                                                                                                                                                                                                                                                                                                    :      3.0884:      0.7700:      0.9787:     -0.2087:      0.0477:    YES   
*:    134605-64-4:O=C(OCC=C)C(C)(C)OC(=O)c1cc(ccc1Cl)N2C(=O)C=C(N(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                     :     10.2826:      2.0900:      2.8352:     -0.7452:      2.1549:    YES   
+:       134-62-3:Cc1cccc(c1)C(=O)N(CC)CC                                                                                                                                                                                                                                                                                                                                                                                                             :      5.2763:      0.4300:      1.5433:     -1.1133:      0.0518:    YES   
-:    135158-54-2:O=C(SC)c1cccc2nnsc12                                                                                                                                                                                                                                                                                                                                                                                                                :      5.7311:      2.3800:      1.6607:      0.7193:      5.0570:    YES   
-:    135590-91-9:O=C(OCC)C2(C)CC(=NN2c1ccc(Cl)cc1Cl)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                                         :      9.3972:      1.9500:      2.6067:     -0.6567:      2.0882:    YES   
-:       136-45-8:O=C(OCCC)c1cnc(cc1)C(=O)OCCC                                                                                                                                                                                                                                                                                                                                                                                                        :      1.4412:      2.4000:      0.5537:      1.8463:      0.0681:    YES   
#:     13684-56-5:O=C(Oc1cccc(c1)NC(=O)OCC)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                                  :      3.5487:      2.2500:      1.0975:      1.1525:      0.0933:    YES   
*:     13684-63-4:O=C(Oc1cccc(c1)NC(=O)OC)Nc2cc(C)ccc2                                                                                                                                                                                                                                                                                                                                                                                                :      3.1065:      2.3300:      0.9834:      1.3466:      0.0972:    YES   
#:       137-26-8:CN(C)C(=S)SSC(=S)N(C)C                                                                                                                                                                                                                                                                                                                                                                                                              :     13.4223:      3.2700:      3.6453:     -0.3753:      1.0541:    YES   
+:    138261-41-3:[O-][N+](=O)/N=C2\NCCN2Cc1cnc(Cl)cc1                                                                                                                                                                                                                                                                                                                                                                                                :      3.2055:      0.0500:      1.0090:     -0.9590:      5.0927:    YES   
+:       138-86-3:CC1=CCC(CC1)C(C)=C                                                                                                                                                                                                                                                                                                                                                                                                                  :      5.7719:      0.2300:      1.6712:     -1.4412:      0.0475:    YES   
+:    141112-29-0:O=C(c2cnoc2C1CC1)c3ccc(cc3S(C)(=O)=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                                       :      8.5729:      0.3500:      2.3940:     -2.0440:      4.1658:    YES   
#:    142459-58-3:O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C                                                                                                                                                                                                                                                                                                                                                                                         :      7.9901:      2.0200:      2.2436:     -0.2236:      4.1580:    YES   
*:    143390-89-0:O=C(OC)/C(=N\OC)c2ccccc2COc1ccccc1C                                                                                                                                                                                                                                                                                                                                                                                                 :     10.6128:      3.2200:      2.9203:      0.2997:      4.0949:    YES   
*:     14433-76-2:CN(C)C(=O)CCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                                 :      1.5336:      0.9800:      0.5775:      0.4025:      0.0271:    YES   
-:       148-79-8:n1c3ccccc3nc1c2cscn2                                                                                                                                                                                                                                                                                                                                                                                                                :      3.5654:      2.5600:      1.1018:      1.4582:      4.0933:    YES   
#:    149877-41-8:COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2                                                                                                                                                                                                                                                                                                                                                                                                   :      6.3667:      2.6000:      1.8247:      0.7753:      1.0821:    YES   
-:    156052-68-5:Clc1cc(cc(Cl)c1C)C(=O)NC(C)(CC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                             :      8.4727:      3.3300:      2.3681:      0.9619:      0.0836:    YES   
+:      1563-66-2:CNC(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                                         :      3.9588:      2.7200:      1.2033:      1.5167:      1.0640:    YES   
#:      1596-84-5:O=C(NN(C)C)CCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                                                 :     -0.2607:      0.0300:      0.1145:     -0.0845:      1.0310:    YES   
#:     15972-60-8:ClCC(=O)N(COC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                                        :      8.1800:      2.1800:      2.2926:     -0.1126:      0.0674:    YES   
-:     16079-88-2:O=C1N(Cl)C(=O)N(Br)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                                           :      4.1787:      2.5100:      1.2601:      1.2499:      2.0692:    YES   
#:      1610-18-0:COc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                                          :      4.9085:      1.0500:      1.4484:     -0.3984:      0.0977:    YES   
*:    161326-34-7:CSC2=N[C@](C)(C(=O)N2Nc1ccccc1)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                                             :     10.8786:      2.6200:      2.9890:     -0.3690:      4.1104:    YES   
+:    163269-30-5:O=S3CCON=C3c1cc2ccccc2s1                                                                                                                                                                                                                                                                                                                                                                                                            :     11.7977:      3.7600:      3.2261:      0.5339:      5.0709:    YES   
#:    163515-14-8:Cc1csc(C)c1N(C(C)COC)C(=O)CCl                                                                                                                                                                                                                                                                                                                                                                                                       :      6.9537:      1.6400:      1.9762:     -0.3362:      3.0554:    YES   
#:    163520-33-0:CCOC(=O)C=1CC(ON=1)(c2ccccc2)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                                               :     10.8504:      2.9400:      2.9817:     -0.0417:      1.1209:    YES   
-:      1646-88-4:CC(C)(/C=N/OC(=O)NC)S(C)(=O)=O                                                                                                                                                                                                                                                                                                                                                                                                      :      3.6102:      0.7200:      1.1134:     -0.3934:      4.0491:    YES   
-:     16672-87-0:ClCCP(=O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                                       :      0.0099:      0.0800:      0.1843:     -0.1043:      3.0169:    YES   
*:     16752-77-5:C\C(=N\OC(=O)NC)SC                                                                                                                                                                                                                                                                                                                                                                                                                  :      4.1994:      1.6800:      1.2654:      0.4146:      2.0475:    YES   
+:      1689-84-5:Brc1cc(cc(Br)c1O)C#N                                                                                                                                                                                                                                                                                                                                                                                                                :     10.0964:      2.1200:      2.7871:     -0.6671:      4.0751:    YES   
#:    173584-44-6:FC(F)(F)Oc1ccc(cc1)N(C(=O)OC)C(=O)N2N=C3c4ccc(Cl)cc4CC3(OC2)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                 :     14.4413:      2.9100:      3.9083:     -0.9983:     10.1743:          No
+:    175013-18-0:O=C(OC)N(OC)c3ccccc3COc1ccn(n1)c2ccc(Cl)cc2                                                                                                                                                                                                                                                                                                                                                                                         :     13.9262:      4.8000:      3.7754:      1.0246:      0.1570:    YES   
-:    178928-70-6:S=C3N=CNN3CC(O)(Cc1ccccc1Cl)C2(Cl)CC2                                                                                                                                                                                                                                                                                                                                                                                               :     16.1096:      2.2700:      4.3388:     -2.0688:      3.0983:    YES   
*:    179101-81-6:Cl\C(Cl)=C\COc2cc(Cl)c(OCCCOc1ccc(cn1)C(F)(F)F)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                                              :     13.6875:      2.9900:      3.7138:     -0.7238:      1.1917:    YES   
#:    183675-82-3:O=C(Nc1ccsc1C(C)CC(C)C)c2cn(C)nc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                                           :      7.6794:      2.9700:      2.1634:      0.8066:      3.1482:    YES   
+:      1861-32-1:Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl                                                                                                                                                                                                                                                                                                                                                                                              :      6.4161:      1.7000:      1.8374:     -0.1374:      0.0772:    YES   
+:      1861-40-1:CC(C)N(CCC(=O)OCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                    :     11.8818:      3.6200:      3.2478:      0.3722:      1.1087:    YES   
*:    188425-85-6:O=C(Nc2ccccc2c1ccc(Cl)cc1)c3cccnc3Cl                                                                                                                                                                                                                                                                                                                                                                                                :      8.3396:      2.1000:      2.3338:     -0.2338:      1.1309:    YES   
*:    188489-07-8:O=C(OCC)COc1cc(c(F)cc1Cl)N2N=CC(=C(C)C2=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                                  :     11.0990:      2.0400:      3.0458:     -1.0058:      3.1445:    YES   
*:      1897-45-6:Clc1c(C#N)c(Cl)c(C#N)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                                      :     11.9250:      3.7500:      3.2590:      0.4910:      0.0904:    YES   
-:     19044-88-3:O=S(N)(=O)c1cc(c(c(c1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                           :     11.4491:      2.0300:      3.1362:     -1.1062:      0.1155:    YES   
+:      1912-24-9:Clc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                                             :      2.5046:      1.6100:      0.8281:      0.7819:      0.0899:    YES   
+:      1918-16-7:CC(C)N(C(=O)CCl)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                                            :      7.9991:      3.1000:      2.2459:      0.8541:      0.0540:    YES   
-:      1928-43-4:Clc1cc(Cl)ccc1OCC(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                                                    :      7.0194:      0.5400:      1.9931:     -1.4531:      1.0609:    YES   
*:      1929-73-3:Clc1cc(Cl)ccc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                                                       :      6.0330:      2.1900:      1.7386:      0.4514:      1.0585:    YES   
#:      1929-77-7:O=C(SCCC)N(CCC)CCC                                                                                                                                                                                                                                                                                                                                                                                                                  :      4.6952:      1.7600:      1.3934:      0.3666:      0.0358:    YES   
+:      1929-82-4:ClC(Cl)(Cl)c1cccc(Cl)n1                                                                                                                                                                                                                                                                                                                                                                                                             :     10.7196:      1.7600:      2.9479:     -1.1879:      0.0678:    YES   
+:     19666-30-9:O=C2OC(=NN2c1cc(OC(C)C)c(Cl)cc1Cl)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                          :      8.9253:      2.5200:      2.4849:      0.0351:      3.0845:    YES   
*:      1982-49-6:O=C(N[C@H]1CCCC[C@H]1C)Nc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                                    :      1.6042:      1.4600:      0.5957:      0.8643:      2.0764:    YES   
-:     20018-09-1:Cc1ccc(cc1)S(=O)(=O)C(I)I                                                                                                                                                                                                                                                                                                                                                                                                           :      7.8878:      3.5100:      2.2172:      1.2928:      5.0526:    YES   
*:      2008-41-5:CC(C)CN(CC(C)C)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                                             :      5.9107:      1.7100:      1.7070:      0.0030:      0.0382:    YES   
*:      2032-59-9:O=C(Oc1cc(C)c(cc1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                                          :      2.9056:      1.3900:      0.9316:      0.4584:      0.0647:    YES   
*:      2032-65-7:Cc1cc(cc(C)c1SC)OC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                                            :      4.4856:      1.6800:      1.3393:      0.3407:      1.0567:    YES   
*:    203313-25-1:O=C(OCC)OC2=C(C(=O)NC12CCC(CC1)OC)c3cc(C)ccc3C                                                                                                                                                                                                                                                                                                                                                                                      :      7.6093:      2.1700:      2.1453:      0.0247:      2.1199:    YES   
-:     21087-64-9:O=C1C(=NN=C(SC)N1N)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                                         :      5.2375:      0.4500:      1.5333:     -1.0833:      1.0661:    YES   
#:      2164-17-2:O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C                                                                                                                                                                                                                                                                                                                                                                                                       :      5.0045:      0.9500:      1.4732:     -0.5232:      0.1022:    YES   
*:      2212-67-1:O=C(SCC)N1CCCCCC1                                                                                                                                                                                                                                                                                                                                                                                                                   :      4.3935:      0.9700:      1.3155:     -0.3455:      0.0473:    YES   
#:      2224-44-4:[O-][N+](=O)C(CC)CN1CCOCC1                                                                                                                                                                                                                                                                                                                                                                                                          :      5.2164:      2.4000:      1.5279:      0.8721:      0.0519:    YES   
-:      2227-17-0:ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl                                                                                                                                                                                                                                                                                                                                                                              :     22.7675:      3.9800:      6.0568:     -2.0768:      1.1209:    YES   
-:     22781-23-3:CNC(=O)Oc1cccc2OC(C)(C)Oc12                                                                                                                                                                                                                                                                                                                                                                                                         :      3.3529:      2.1600:      1.0470:      1.1130:      2.0609:    YES   
+:     23031-36-9:O=C2CC(OC(=O)C1C(/C=C(\C)C)C1(C)C)C(C)=C2CC#C                                                                                                                                                                                                                                                                                                                                                                                       :     13.0400:      4.4000:      3.5467:      0.8533:      3.1155:    YES   
#:      2303-17-5:Cl/C(Cl)=C(/Cl)CSC(=O)N(C(C)C)C(C)C                                                                                                                                                                                                                                                                                                                                                                                                 :     10.9448:      2.4000:      3.0060:     -0.6060:      4.0589:    YES   
+:      2310-17-0:CCOP(=S)(OCC)SCN1c2ccc(Cl)cc2OC1=O                                                                                                                                                                                                                                                                                                                                                                                                  :     10.0712:      2.7700:      2.7806:     -0.0106:      4.0911:    YES   
*:     23103-98-2:Cc1nc(nc(OC(=O)N(C)C)c1C)N(C)C                                                                                                                                                                                                                                                                                                                                                                                                      :      2.8844:      0.4800:      0.9261:     -0.4461:      0.0964:    YES   
*:     23135-22-0:O=C(C(=N\OC(=O)NC)\SC)N(C)C                                                                                                                                                                                                                                                                                                                                                                                                         :      3.8520:      1.7200:      1.1758:      0.5442:      4.0538:    YES   
#:     23564-05-8:S=C(Nc1ccccc1NC(=S)NC(=O)OC)NC(=O)OC                                                                                                                                                                                                                                                                                                                                                                                                :      6.2626:      1.4900:      1.7978:     -0.3078:      0.0885:    YES   
+:    239110-15-7:Clc2cccc(Cl)c2C(=O)NCc1ncc(cc1Cl)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                                           :      9.0600:      3.0400:      2.5197:      0.5203:      0.1436:    YES   
+:     23950-58-5:Clc1cc(cc(Cl)c1)C(=O)NC(C)(C)C#C                                                                                                                                                                                                                                                                                                                                                                                                    :      8.0883:      1.3800:      2.2689:     -0.8889:      0.0760:    YES   
-:    240494-70-6:C\C=C\C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C                                                                                                                                                                                                                                                                                                                                                                                     :     10.2686:      5.4800:      2.8315:      2.6485:      1.1660:    YES   
+:     25168-15-4:Clc1cc(OCC(=O)OCCCCCC(C)C)c(Cl)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                                :      8.3881:      1.3400:      2.3463:     -1.0063:      0.0698:    YES   
#:     25168-26-7:Clc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C                                                                                                                                                                                                                                                                                                                                                                                                    :      7.0194:      1.1800:      1.9931:     -0.8131:      1.0609:    YES   
-:      2527-66-4:O=C1c2ccccc2SN1C                                                                                                                                                                                                                                                                                                                                                                                                                    :      5.6563:      2.8400:      1.6414:      1.1986:      1.0625:    YES   
#:     25311-71-1:S=P(Oc1ccccc1C(=O)OC(C)C)(NC(C)C)OCC                                                                                                                                                                                                                                                                                                                                                                                                :      8.7282:      2.2800:      2.4341:     -0.1541:      3.0773:    YES   
-:      2536-31-4:O=C(OC)C3(O)c1ccccc1c2ccc(Cl)cc23                                                                                                                                                                                                                                                                                                                                                                                                   :     11.0072:      1.9900:      3.0221:     -1.0321:      2.0840:    YES   
+:      2593-15-9:ClC(Cl)(Cl)c1nc(OCC)sn1                                                                                                                                                                                                                                                                                                                                                                                                             :      4.7496:      2.5100:      1.4074:      1.1026:      3.0690:    YES   
+:     26002-80-2:C/C(C)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                                      :     19.0055:      4.3200:      5.0860:     -0.7660:      5.1122:    YES   
+:     26225-79-6:CS(=O)(=O)Oc1cc2c(cc1)OC(OCC)C2(C)C                                                                                                                                                                                                                                                                                                                                                                                                 :      7.3186:      1.4000:      2.0703:     -0.6703:      0.0829:    YES   
#:      2634-33-5:O=C2NSc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                                                     :      6.8816:      1.9800:      1.9575:      0.0225:      3.0480:    YES   
-:     26530-20-1:O=C1C=CSN1CCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                                  :      6.0815:      3.5100:      1.7511:      1.7589:      0.0633:    YES   
#:      2665-13-6:CC2CCOB(OC(C)CCOB1OCCC(C)O1)O2                                                                                                                                                                                                                                                                                                                                                                                                      :      1.7726:      0.6100:      0.6392:     -0.0292:      9.0424:          No
#:      2675-77-6:COc1cc(Cl)c(cc1Cl)OC                                                                                                                                                                                                                                                                                                                                                                                                                :      7.0933:      1.7500:      2.0122:     -0.2622:      0.0535:    YES   
#:     27314-13-2:FC(F)(F)c1cc(ccc1)N2N=CC(NC)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                                              :      6.0293:      1.5700:      1.7376:     -0.1676:      4.1075:    YES   
-:     28159-98-0:CSc2nc(NC1CC1)nc(NC(C)(C)C)n2                                                                                                                                                                                                                                                                                                                                                                                                       :      2.5753:      2.4800:      0.8464:      1.6336:      1.1092:    YES   
+:     28249-77-6:Clc1ccc(CSC(=O)N(CC)CC)cc1                                                                                                                                                                                                                                                                                                                                                                                                          :      8.1776:      2.3500:      2.2920:      0.0580:      0.0625:    YES   
+:    283594-90-1:CC(C)(C)CC(=O)OC2=C(C(=O)OC12CCCC1)c3c(C)cc(C)cc3C                                                                                                                                                                                                                                                                                                                                                                                  :     10.1395:      4.3400:      2.7982:      1.5418:      2.1214:    YES   
-:     28434-01-7:O=C(OCc2cc(Cc1ccccc1)oc2)[C@@H]3[C@@H](/C=C(\C)C)C3(C)C                                                                                                                                                                                                                                                                                                                                                                             :     14.1043:      5.7400:      3.8213:      1.9187:     11.1033:          No
-:      2921-88-2:Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                                    :      8.8097:      4.1100:      2.4551:      1.6549:      4.0792:    YES   
+:      2939-80-2:ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O                                                                                                                                                                                                                                                                                                                                                                                       :     13.8482:      2.8400:      3.7552:     -0.9152:      2.1062:    YES   
*:     29450-45-1:Clc1cc(C)c(OCC(=O)OCC(CC)CCCC)cc1                                                                                                                                                                                                                                                                                                                                                                                                   :      5.4625:      1.9900:      1.5914:      0.3986:      0.0618:    YES   
*:       298-04-4:CCSCCSP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                                                 :      9.4255:      1.9600:      2.6140:     -0.6540:      3.0417:    YES   
#:       301-12-2:O=S(CCSP(=O)(OC)OC)CC                                                                                                                                                                                                                                                                                                                                                                                                               :      5.5617:      2.5300:      1.6170:      0.9130:      3.0371:    YES   
-:     30560-19-1:O=C(C)NP(=O)(OC)SC                                                                                                                                                                                                                                                                                                                                                                                                                  :      2.5038:     -0.6000:      0.8279:     -1.4279:      3.0330:    YES   
*:     31218-83-4:COP(=S)(NCC)OC(\C)=C/C(=O)OC(C)C                                                                                                                                                                                                                                                                                                                                                                                                    :      6.1089:      2.0300:      1.7582:      0.2718:      6.0566:          No
+:       314-40-9:CC[C@@H](C)N1C(=O)C(Br)=C(C)NC1=O                                                                                                                                                                                                                                                                                                                                                                                                   :      5.8865:      0.8600:      1.7008:     -0.8408:      3.0745:    YES   
#:       315-18-4:O=C(Oc1cc(C)c(c(C)c1)N(C)C)NC                                                                                                                                                                                                                                                                                                                                                                                                       :      2.6482:      1.2000:      0.8651:      0.3349:      0.0700:    YES   
-:      3244-90-4:CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC                                                                                                                                                                                                                                                                                                                                                                                                     :      8.5145:      3.5700:      2.3789:      1.1911:      6.0496:          No
-:       330-54-1:Clc1ccc(NC(=O)N(C)C)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                                           :      5.5598:      2.0800:      1.6165:      0.4635:      0.0581:    YES   
*:       330-55-2:Clc1ccc(NC(=O)N(C)OC)cc1Cl                                                                                                                                                                                                                                                                                                                                                                                                          :      4.7050:      1.9100:      1.3959:      0.5141:      0.0597:    YES   
+:     33245-39-5:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCCl)CCC)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                              :     14.5306:      4.4700:      3.9313:      0.5387:      0.1312:    YES   
#:       333-41-5:Cc1cc(OP(=S)(OCC)OCC)nc(n1)C(C)C                                                                                                                                                                                                                                                                                                                                                                                                    :     10.4383:      2.8800:      2.8753:      0.0047:      3.0884:    YES   
#:     33629-47-9:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1NC(C)CC)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                 :     11.4836:      2.9000:      3.1451:     -0.2451:      0.0902:    YES   
*:      3380-34-5:Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O                                                                                                                                                                                                                                                                                                                                                                                                        :      7.8344:      3.0000:      2.2034:      0.7966:      2.0773:    YES   
#:     33820-53-0:[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)C(C)C                                                                                                                                                                                                                                                                                                                                                                                  :     12.0137:      2.5900:      3.2818:     -0.6918:      0.0902:    YES   
-:      3383-96-8:COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                       :     15.1463:      1.6900:      4.0902:     -2.4002:      7.1108:          No
*:     34014-18-1:CC(C)(C)c1nnc(s1)N(C)C(=O)NC                                                                                                                                                                                                                                                                                                                                                                                                        :      0.2912:      0.2000:      0.2570:     -0.0570:      4.0681:    YES   
*:     34256-82-1:ClCC(=O)N(COCC)c1c(C)cccc1CC                                                                                                                                                                                                                                                                                                                                                                                                        :      8.1800:      2.3500:      2.2926:      0.0574:      0.0674:    YES   
-:     35367-38-5:Clc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)cc2                                                                                                                                                                                                                                                                                                                                                                                                :      3.7748:      0.3500:      1.1559:     -0.8059:      1.1052:    YES   
-:      3547-33-9:OCCSCCCCCCCC                                                                                                                                                                                                                                                                                                                                                                                                                        :      4.6641:      1.8200:      1.3853:      0.4347:      0.0238:    YES   
#:     35554-44-0:Clc2ccc(C(OCC=C)Cn1ccnc1)c(Cl)c2                                                                                                                                                                                                                                                                                                                                                                                                    :      3.3643:      2.1700:      1.0499:      1.1201:      1.0992:    YES   
+:     35691-65-7:N#CCCC(Br)(CBr)C#N                                                                                                                                                                                                                                                                                                                                                                                                                  :     12.1055:      2.1800:      3.3055:     -1.1255:      4.0675:    YES   
*:    361377-29-9:Clc4ccccc4Oc3ncnc(Oc2ccccc2C(=N\OC)\C=1OCCON=1)c3F                                                                                                                                                                                                                                                                                                                                                                                  :     12.4658:      3.0200:      3.3985:     -0.3785:     12.1767:          No
*:     36734-19-7:O=C2CN(C(=O)NC(C)C)C(=O)N2c1cc(Cl)cc(Cl)c1                                                                                                                                                                                                                                                                                                                                                                                          :      3.6165:      1.9000:      1.1150:      0.7850:      1.0933:    YES   
#:      3689-24-5:CCOP(=S)(OCC)OP(=S)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                                         :      7.7756:      2.5100:      2.1882:      0.3218:      6.0442:          No
*:      3691-35-8:Clc1ccc(cc1)C(c2ccccc2)C(=O)C4C(=O)c3ccccc3C4=O                                                                                                                                                                                                                                                                                                                                                                                     :     14.8709:      2.9200:      4.0191:     -1.0991:      5.1257:    YES   
+:    374726-62-2:Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2                                                                                                                                                                                                                                                                                                                                                                                     :     11.2385:      1.9700:      3.0818:     -1.1118:      0.1232:    YES   
+:     37764-25-3:ClC(Cl)C(=O)N(CC=C)CC=C                                                                                                                                                                                                                                                                                                                                                                                                             :      5.4291:      0.1700:      1.5827:     -1.4127:      0.0459:    YES   
-:      3861-41-4:Brc1cc(cc(Br)c1OC(=O)CCC)C#N                                                                                                                                                                                                                                                                                                                                                                                                        :     12.4065:      4.0800:      3.3832:      0.6968:      4.0868:    YES   
#:     38727-55-8:ClCC(=O)N(CC(=O)OCC)c1c(cccc1CC)CC                                                                                                                                                                                                                                                                                                                                                                                                  :      7.8589:      2.0400:      2.2097:     -0.1697:      0.0744:    YES   
+:     39300-45-3:O=C(Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(C)CCCCCC)\C=C\C                                                                                                                                                                                                                                                                                                                                                                          :     13.6669:      4.2000:      3.7084:      0.4916:      1.1278:    YES   
*:     39515-40-7:C/C(C)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                                 :     22.0077:      6.0100:      5.8607:      0.1493:      5.1296:    YES   
#:     40487-42-1:[O-][N+](=O)c1c(C)c(C)cc([N+]([O-])=O)c1NC(CC)CC                                                                                                                                                                                                                                                                                                                                                                                    :      9.8123:      3.3100:      2.7138:      0.5962:      0.0875:    YES   
-:     41198-08-7:Brc1cc(Cl)c(OP(=O)(OCC)SCCC)cc1                                                                                                                                                                                                                                                                                                                                                                                                     :      8.7224:      4.1700:      2.4326:      1.7374:      4.0755:    YES   
+:     42509-83-1:CC(C)n1nc(OP(=S)(OC)OC)nc1Cl                                                                                                                                                                                                                                                                                                                                                                                                        :     10.2194:      4.1800:      2.8189:      1.3611:      3.0931:    YES   
*:     42874-03-3:Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                                    :     10.5190:      2.9500:      2.8962:      0.0538:      1.1365:    YES   
#:     43121-43-3:CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                                                :      6.1443:      1.8600:      1.7673:      0.0927:      0.1086:    YES   
-:      4437-85-8:O=C1OCC(CC)O1                                                                                                                                                                                                                                                                                                                                                                                                                       :      0.5041:     -0.6000:      0.3119:     -0.9119:      2.0247:    YES   
#:      4602-84-0:C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CO                                                                                                                                                                                                                                                                                                                                                                                                     :      9.0907:      2.0900:      2.5276:     -0.4376:      4.0942:    YES   
*:     50471-44-8:O=C1N(C(=O)O[C@@]1(C)C=C)c2cc(Cl)cc(Cl)c2                                                                                                                                                                                                                                                                                                                                                                                           :      2.8356:      2.0000:      0.9135:      1.0865:      2.0848:    YES   
*:       510-15-6:OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                                              :      7.9548:      2.4000:      2.2345:      0.1655:      0.0920:    YES   
#:     51338-27-3:Clc2cc(Cl)ccc2Oc1ccc(OC(C)C(=O)OC)cc1                                                                                                                                                                                                                                                                                                                                                                                               :      7.8958:      2.2800:      2.2193:      0.0607:      1.0882:    YES   
*:     51596-11-3:OC3C(C)=CC4C(=O)OC1CC(OC2(C1)CCC(C)C(CC)O2)CC=C(C)CC(C)C=CC=C5COC3C45O                                                                                                                                                                                                                                                                                                                                                              :     21.4225:      5.0800:      5.7097:     -0.6297:     12.1434:          No
+:     51630-58-1:Clc1ccc(cc1)C(C(C)C)C(=O)OC(C#N)c3cccc(Oc2ccccc2)c3                                                                                                                                                                                                                                                                                                                                                                                 :     17.4455:      6.2100:      4.6835:      1.5265:      0.1491:    YES   
-:     52292-17-8:CC(C)CCCCCCCCCCCCCCCOCCOCCO                                                                                                                                                                                                                                                                                                                                                                                                         :      5.4805:      0.5600:      1.5960:     -1.0360:      0.0386:    YES   
*:     52315-07-8:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                               :     24.2215:      5.6700:      6.4320:     -0.7620:      4.1425:    YES   
*:      5234-68-4:O=C(Nc1ccccc1)C=2SCCOC=2C                                                                                                                                                                                                                                                                                                                                                                                                           :      6.5899:      2.0700:      1.8823:      0.1877:      3.0688:    YES   
+:        52-51-7:[O-][N+](=O)C(Br)(CO)CO                                                                                                                                                                                                                                                                                                                                                                                                             :      6.6972:      1.0000:      1.9100:     -0.9100:      2.0439:    YES   
*:     52645-53-1:Cl\C(Cl)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                                    :     21.2193:      4.8700:      5.6573:     -0.7873:      4.1251:    YES   
#:        52-68-6:OC(C(Cl)(Cl)Cl)P(=O)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                                          :      2.6208:      2.1600:      0.8581:      1.3019:      3.0393:    YES   
*:     52918-63-5:Br\C(Br)=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                               :     27.1499:      5.7400:      7.1876:     -1.4476:      5.1646:    YES   
+:     53042-79-8:CC(=O)OCCCCCC\C=C/CC\C=C\CCCC                                                                                                                                                                                                                                                                                                                                                                                                       :      3.6835:      0.4700:      1.1323:     -0.6623:      2.0800:    YES   
+:     53112-28-0:Cc2cc(C)nc(Nc1ccccc1)n2                                                                                                                                                                                                                                                                                                                                                                                                             :      6.4127:      1.2900:      1.8366:     -0.5466:      0.0892:    YES   
#:       533-74-4:S=C1SCN(C)CN1C                                                                                                                                                                                                                                                                                                                                                                                                                      :      3.2575:      1.0000:      1.0224:     -0.0224:      1.0457:    YES   
#:       542-75-6:Cl\C=C/CCl                                                                                                                                                                                                                                                                                                                                                                                                                          :      4.3038:      1.4500:      1.2924:      0.1576:      3.0249:    YES   
+:      5437-45-6:BrCC(=O)OCc1ccccc1                                                                                                                                                                                                                                                                                                                                                                                                                  :      7.4895:      3.2600:      2.1144:      1.1456:      1.0515:    YES   
+:     55179-31-2:CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)c2ccccc2)n3cncn3                                                                                                                                                                                                                                                                                                                                                                                   :      8.9632:      2.1900:      2.4947:     -0.3047:      4.1337:    YES   
#:     55219-65-3:CC(C)(C)[C@@H](O)[C@H](Oc1ccc(Cl)cc1)n2cncn2                                                                                                                                                                                                                                                                                                                                                                                        :      2.7586:      1.3200:      0.8936:      0.4264:      2.1047:    YES   
+:     55283-68-6:CCOc2nc(nc(NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)n2)NC                                                                                                                                                                                                                                                                                                                                                                                    :      8.6076:      3.9500:      2.4029:      1.5471:      0.1554:    YES   
*:        55-38-9:Cc1cc(ccc1SC)OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                                           :      9.2494:      2.5300:      2.5686:     -0.0386:      4.0579:    YES   
-:     55406-53-6:O=C(NCCCC)OCC#CI                                                                                                                                                                                                                                                                                                                                                                                                                    :      2.5892:      3.5900:      0.8499:      2.7401:      2.0349:    YES   
+:       556-61-6:C\N=C=S                                                                                                                                                                                                                                                                                                                                                                                                                             :      2.9238:      3.1500:      0.9363:      2.2137:      1.0242:    YES   
-:      5598-13-0:Clc1cc(Cl)c(Cl)nc1OP(=S)(OC)OC                                                                                                                                                                                                                                                                                                                                                                                                      :      8.4402:      4.4100:      2.3597:      2.0503:      4.0765:    YES   
*:     56073-10-0:Brc1ccc(cc1)c2ccc(cc2)C4Cc3ccccc3C(C4)C5=C(O)c6ccccc6OC5=O                                                                                                                                                                                                                                                                                                                                                                          :     18.3882:      4.3200:      4.9267:     -0.6067:     14.1561:          No
#:       563-12-2:S=P(SCSP(=S)(OCC)OCC)(OCC)OCC                                                                                                                                                                                                                                                                                                                                                                                                       :     11.3276:      2.8900:      3.1048:     -0.2148:      6.0567:          No
*:     56425-91-3:OC(C(C)C)(c1cncnc1)c2ccc(OC(F)(F)F)cc2                                                                                                                                                                                                                                                                                                                                                                                              :      3.6662:      1.3000:      1.1278:      0.1722:      0.1411:    YES   
+:        56-72-4:CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C                                                                                                                                                                                                                                                                                                                                                                                            :     10.5919:      1.7900:      2.9150:     -1.1250:      3.0910:    YES   
+:     57837-19-1:C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC                                                                                                                                                                                                                                                                                                                                                                                             :      6.2196:      0.3300:      1.7867:     -1.4567:      1.0707:    YES   
-:     57966-95-7:N#C\C(=N\OC)C(=O)NC(=O)NCC                                                                                                                                                                                                                                                                                                                                                                                                          :      3.2212:      0.5100:      1.0130:     -0.5030:      2.0653:    YES   
-:     58842-20-9:O=[N+]([O-])\C=C1\NCCCS1                                                                                                                                                                                                                                                                                                                                                                                                            :      6.0360:      0.1400:      1.7393:     -1.5993:      4.0588:    YES   
+:      5902-51-2:O=C1NC(C)=C(Cl)C(=O)N1C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                                      :      3.8477:      0.6700:      1.1747:     -0.5047:      0.0630:    YES   
-:      5915-41-3:Clc1nc(NCC)nc(NC(C)(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                                          :      2.8407:      1.8300:      0.9148:      0.9152:      0.0941:    YES   
*:        59-50-7:Oc1ccc(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                                                    :      5.4627:      2.1900:      1.5914:      0.5986:      0.0443:    YES   
#:     59669-26-0:CN(SN(C)C(=O)O\N=C(\C)SC)C(=O)O\N=C(\C)SC                                                                                                                                                                                                                                                                                                                                                                                           :     11.3819:      2.0100:      3.1188:     -1.1088:      6.1046:          No
-:     59756-60-4:CN1C=C(C(=O)C(=C1)c2cc(ccc2)C(F)(F)F)c3ccccc3                                                                                                                                                                                                                                                                                                                                                                                       :     12.0800:      1.8100:      3.2990:     -1.4890:      0.1627:    YES   
+:     60168-88-9:O[C@@](c1ccccc1Cl)(c2cncnc2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                                            :      7.6818:      2.0300:      2.1640:     -0.1340:      1.1381:    YES   
*:     60207-90-1:Clc1ccc(c(Cl)c1)C3(Cn2ncnc2)OCC(CCC)O3                                                                                                                                                                                                                                                                                                                                                                                              :      6.9466:      2.6000:      1.9743:      0.6257:      3.1130:    YES   
*:        60-51-5:COP(=S)(OC)SCC(=O)NC                                                                                                                                                                                                                                                                                                                                                                                                                :      6.3457:      1.4900:      1.8193:     -0.3293:      3.0399:    YES   
*:       624-92-0:CSSC                                                                                                                                                                                                                                                                                                                                                                                                                                :      4.1041:      1.9900:      1.2408:      0.7492:      1.0135:    YES   
-:        62-73-7:COP(=O)(OC)O\C=C(\Cl)Cl                                                                                                                                                                                                                                                                                                                                                                                                             :      2.5757:      3.3400:      0.8465:      2.4935:      6.0426:          No
+:     62924-70-3:Clc2cccc(F)c2CN(CC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                     :     14.2677:      4.2400:      3.8635:      0.3765:      0.1754:    YES   
#:      6317-18-6:N#CSCSC#N                                                                                                                                                                                                                                                                                                                                                                                                                           :     11.7697:      2.7300:      3.2189:     -0.4889:      0.0483:    YES   
+:     64359-81-5:ClC=1SN(CCCCCCCC)C(=O)C=1Cl                                                                                                                                                                                                                                                                                                                                                                                                         :     12.9462:      5.0200:      3.5225:      1.4975:      1.0705:    YES   
+:       643-79-8:O=Cc1ccccc1C=O                                                                                                                                                                                                                                                                                                                                                                                                                      :      5.0357:      3.2700:      1.4812:      1.7888:      0.0448:    YES   
#:     64700-56-7:Clc1cc(Cl)c(Cl)nc1OCC(=O)OCCOCCCC                                                                                                                                                                                                                                                                                                                                                                                                   :      6.3187:      2.7400:      1.8123:      0.9277:      1.0784:    YES   
#:     66332-96-5:CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                                              :      8.8190:      1.7800:      2.4575:     -0.6775:      0.1226:    YES   
#:     66841-25-6:BrC(Br)(Br)[C@@H](Br)[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                        :     25.8874:      5.6200:      6.8619:     -1.2419:     14.1728:          No
#:     67485-29-4:CC3(C)CN/C(=N\N=C(/C=C/c1ccc(cc1)C(F)(F)F)\C=C\c2ccc(cc2)C(F)(F)F)NC3                                                                                                                                                                                                                                                                                                                                                               :     18.0355:      3.4900:      4.8357:     -1.3457:     11.2296:          No
#:     67564-91-4:CC2CN(CC(C)Cc1ccc(cc1)C(C)(C)C)CC(C)O2                                                                                                                                                                                                                                                                                                                                                                                              :      8.0580:      1.9400:      2.2611:     -0.3211:      1.0755:    YES   
*:     68085-85-8:Cl\C(=C/C3C(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                         :     25.9378:      5.9200:      6.8749:     -0.9549:      4.1793:    YES   
*:     68157-60-8:Clc2cc(NC(=O)Nc1ccccc1)ccn2                                                                                                                                                                                                                                                                                                                                                                                                         :      1.5296:      1.4300:      0.5765:      0.8535:      0.0854:    YES   
#:     68359-37-5:Cl\C(Cl)=C/C3C(C(=O)OC(C#N)c2ccc(F)c(Oc1ccccc1)c2)C3(C)C                                                                                                                                                                                                                                                                                                                                                                            :     24.1241:      6.1600:      6.4069:     -0.2469:      4.1592:    YES   
#:     68694-11-1:FC(F)(F)c2cc(Cl)ccc2\N=C(/COCCC)n1ccnc1                                                                                                                                                                                                                                                                                                                                                                                             :      7.6992:      2.7800:      2.1685:      0.6115:      5.1386:    YES   
-:     69409-94-5:Clc3cc(ccc3NC(C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                        :     17.9368:      5.2400:      4.8103:      0.4297:      1.1926:    YES   
*:     69806-50-4:O=C(OCCCC)C(C)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                                        :      9.0224:      2.4300:      2.5100:     -0.0800:      0.1428:    YES   
*:     71283-80-2:O=C(OCC)[C@@H](C)Oc1ccc(cc1)Oc2nc3ccc(Cl)cc3o2                                                                                                                                                                                                                                                                                                                                                                                      :      8.4052:      2.8000:      2.3507:      0.4493:      2.1233:    YES   
+:      7166-19-0:Br/C(=C/c1ccccc1)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                                       :     11.6396:      3.9300:      3.1853:      0.7447:      4.0674:    YES   
-:     71751-41-2:C[C@H]4C=CC=C6CO[C@@H]7[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H]5C[C@]1(C=C[C@H](C)[C@H](O1)C(C)C)O[C@H](CC=C(C)[C@H]4O[C@@H]3O[C@@H](C)[C@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@@H](OC)C3)C5)[C@]67OCO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@@H]2[C@@H](OC)C[C@@H](O[C@H]2C)O[C@@H]3C(C)=CC[C@@H]6C[C@H](OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OCC(=CC=C[C@@H]3C)[C@@]45O)C[C@@]7(O6)C=C[C@H](C)[C@H](O7)[C@@H](C)CC                       :     17.9613:      5.3800:      4.8166:      0.5634:     99.2760:          No
#:      7212-44-4:C/C(C)=C\CCC(\C)=C\CCC(C)(O)C=C                                                                                                                                                                                                                                                                                                                                                                                                     :      5.8691:      2.0900:      1.6963:      0.3937:      3.0758:    YES   
+:     72490-01-8:O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2                                                                                                                                                                                                                                                                                                                                                                                                     :      6.5162:      2.6600:      1.8633:      0.7967:      0.0872:    YES   
*:      7287-19-6:CSc1nc(NC(C)C)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                                          :      5.3827:      1.9200:      1.5708:      0.3492:      1.0956:    YES   
-:     72963-72-5:O=C2CN(CC#C)C(=O)N2COC(=O)C1C(/C=C(\C)C)C1(C)C                                                                                                                                                                                                                                                                                                                                                                                      :      9.0044:      3.9000:      2.5053:      1.3947:      4.1182:    YES   
*:       732-11-6:COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O                                                                                                                                                                                                                                                                                                                                                                                                    :     11.3610:      3.1400:      3.1134:      0.0266:      5.0816:    YES   
-:     74051-80-2:CCC\C(NOCC)=C1/C(=O)CC(CC(C)SCC)CC1=O                                                                                                                                                                                                                                                                                                                                                                                               :      9.8909:      0.2800:      2.7341:     -2.4541:      3.0908:    YES   
+:       741-58-2:O=S(=O)(NCCSP(=S)(OC(C)C)OC(C)C)c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                            :     14.5683:      2.5600:      3.9410:     -1.3810:      3.0856:    YES   
#:       759-94-4:CCCN(CCC)C(=O)SCC                                                                                                                                                                                                                                                                                                                                                                                                                   :      3.7552:      0.9800:      1.1508:     -0.1708:      0.0309:    YES   
*:     76578-14-8:O=C(OCC)C(C)Oc1ccc(cc1)Oc2cnc3cc(Cl)ccc3n2                                                                                                                                                                                                                                                                                                                                                                                          :      8.3304:      2.6300:      2.3314:      0.2986:      1.1389:    YES   
*:      7664-38-2:O=P(O)(O)O                                                                                                                                                                                                                                                                                                                                                                                                                          :     -4.4975:      0.0500:     -0.9788:      1.0288:      3.0094:    YES   
+:     76674-21-0:OC(Cn1cncn1)(c2ccccc2F)c3ccc(F)cc3                                                                                                                                                                                                                                                                                                                                                                                                  :      7.2361:      0.6900:      2.0490:     -1.3590:      2.1552:    YES   
+:     76738-62-0:OC(C(Cc1ccc(Cl)cc1)n2cncn2)C(C)(C)C                                                                                                                                                                                                                                                                                                                                                                                                 :      7.4436:      1.0200:      2.1026:     -1.0826:      0.1081:    YES   
#:      7696-12-0:C\C(C)=C/C3C(C(=O)OCN2C(=O)C=1CCCCC=1C2=O)C3(C)C                                                                                                                                                                                                                                                                                                                                                                                    :     14.8534:      4.9500:      4.0146:      0.9354:      5.1253:    YES   
-:      7747-35-5:CCC12COCN2COC1                                                                                                                                                                                                                                                                                                                                                                                                                      :      0.8315:     -0.1900:      0.3964:     -0.5864:      2.0409:    YES   
*:      7779-27-3:CCN1CN(CN(CC)C1)CC                                                                                                                                                                                                                                                                                                                                                                                                                  :     -1.7157:      0.6900:     -0.2609:      0.9509:      0.0442:    YES   
#:        78-48-8:CCCCSP(=O)(SCCCC)SCCCC                                                                                                                                                                                                                                                                                                                                                                                                              :      9.9822:      2.2700:      2.7576:     -0.4876:      3.0447:    YES   
#:        78-70-6:CC(O)(C=C)CC\C=C(\C)C                                                                                                                                                                                                                                                                                                                                                                                                               :      2.4958:      0.7300:      0.8258:     -0.0958:      1.0519:    YES   
#:     79622-59-6:[O-][N+](=O)c2cc(c(Cl)c(c2Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                               :     14.7873:      3.6300:      3.9975:     -0.3675:      1.2195:    YES   
-:     80844-07-1:CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3                                                                                                                                                                                                                                                                                                                                                                                          :     15.7182:      5.0600:      4.2378:      0.8222:      0.1321:    YES   
-:     81335-77-5:C[C@@]1(N=C(NC1=O)c2ncc(CC)cc2C(=O)O)C(C)C                                                                                                                                                                                                                                                                                                                                                                                          :      0.6041:     -0.0800:      0.3377:     -0.4177:      1.1021:    YES   
*:     82633-79-2:CN2SC=1CCCC=1C2=O                                                                                                                                                                                                                                                                                                                                                                                                                   :      3.9505:      2.2400:      1.2012:      1.0388:      3.0615:    YES   
#:        82-68-8:Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                              :      9.8976:      2.9700:      2.7358:      0.2342:      0.0830:    YES   
+:       834-12-8:CSc1nc(NCC)nc(NC(C)C)n1                                                                                                                                                                                                                                                                                                                                                                                                             :      4.3050:      1.8000:      1.2927:      0.5073:      1.0920:    YES   
-:        83-79-4:C=C(C)[C@@H]2Oc3ccc1C(=O)[C@H]4c5cc(OC)c(OC)cc5OC[C@H]4Oc1c3C2                                                                                                                                                                                                                                                                                                                                                                      :     11.8849:      5.1500:      3.2486:      1.9014:     16.1249:          No
-:     85264-33-1:Cc1cc(C)nn1CO                                                                                                                                                                                                                                                                                                                                                                                                                       :      5.2468:      0.0100:      1.5357:     -1.5257:      1.0533:    YES   
*:    858954-83-3:O=C(OC)c1nc(nc(N)c1Cl)C2CC2                                                                                                                                                                                                                                                                                                                                                                                                         :      4.6596:      1.2100:      1.3842:     -0.1742:      0.0965:    YES   
-:     86209-51-0:O=C(Nc1nc(cc(OC(F)F)n1)OC(F)F)NS(=O)(=O)c2ccccc2C(=O)OC                                                                                                                                                                                                                                                                                                                                                                             :     10.2046:      0.3500:      2.8150:     -2.4650:      0.2046:    YES   
#:    865363-39-9:Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC                                                                                                                                                                                                                                                                                                                                                                                             :      6.7815:      1.6400:      1.9317:     -0.2917:      2.0622:    YES   
-:        86-87-3:O=C(O)Cc2cccc1ccccc12                                                                                                                                                                                                                                                                                                                                                                                                               :      5.4592:      0.8200:      1.5905:     -0.7705:      1.0539:    YES   
+:     87392-12-9:Clc3ccc(/N=C(/SCc1ccc(Cl)cc1)Cn2cncn2)c(Cl)c3                                                                                                                                                                                                                                                                                                                                                                                       :      8.7538:      1.3800:      2.4407:     -1.0607:      5.1554:    YES   
*:    874967-67-6:FC(F)c4nn(C)cc4C(=O)Nc3ccccc3C2CC2C1CC1                                                                                                                                                                                                                                                                                                                                                                                             :     12.1552:      2.5200:      3.3184:     -0.7984:      7.1526:          No
#:     87674-68-8:Cc1csc(C)c1N(C(=O)CCl)[C@@H](C)COC                                                                                                                                                                                                                                                                                                                                                                                                  :      5.5476:      2.0300:      1.6133:      0.4167:      4.0556:    YES   
-:        87-86-5:Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl                                                                                                                                                                                                                                                                                                                                                                                                         :      4.9938:      3.5500:      1.4704:      2.0796:      0.0634:    YES   
+:        87-90-1:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O                                                                                                                                                                                                                                                                                                                                                                                                        :      3.1176:      2.8000:      0.9863:      1.8137:      1.0708:    YES   
#:        88-04-0:Oc1cc(C)c(Cl)c(C)c1                                                                                                                                                                                                                                                                                                                                                                                                                 :      5.2053:      2.3100:      1.5250:      0.7850:      0.0496:    YES   
*:        88-30-2:O=[N+]([O-])c1ccc(O)cc1C(F)(F)F                                                                                                                                                                                                                                                                                                                                                                                                     :      8.3558:      2.0300:      2.3380:     -0.3080:      0.0957:    YES   
#:        90-43-7:Oc2ccccc2c1ccccc1                                                                                                                                                                                                                                                                                                                                                                                                                   :      7.5447:      1.6300:      2.1287:     -0.4987:      0.0568:    YES   
+:     90982-32-4:O=C(Nc1nc(cc(Cl)n1)OC)NS(=O)(=O)c2ccccc2C(=O)OCC                                                                                                                                                                                                                                                                                                                                                                                    :      8.3677:      1.6900:      2.3410:     -0.6510:      0.1520:    YES   
#:        91-20-3:c1cccc2ccccc12                                                                                                                                                                                                                                                                                                                                                                                                                      :      5.9672:      1.8100:      1.7216:      0.0884:      1.0408:    YES   
-:     91465-08-6:Cl\C(=C/[C@@H]3[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C)C(F)(F)F                                                                                                                                                                                                                                                                                                                                                           :     21.3875:      6.2700:      5.7007:      0.5693:      8.1680:          No
-:        91-53-2:CCOc1ccc2NC(C)(C)C=C(C)c2c1                                                                                                                                                                                                                                                                                                                                                                                                         :      4.4759:      1.0800:      1.3368:     -0.2568:      1.0632:    YES   
*:        92-52-4:c1cc(ccc1)c2ccccc2                                                                                                                                                                                                                                                                                                                                                                                                                  :      5.7575:      1.9200:      1.6675:      0.2525:      0.0544:    YES   
+:     94361-06-5:OC(Cn1cncn1)(C(C)C2CC2)c3ccc(Cl)cc3                                                                                                                                                                                                                                                                                                                                                                                                 :      8.4425:      1.1900:      2.3603:     -1.1703:      1.1374:    YES   
-:       944-22-9:S=P(Sc1ccccc1)(CC)OCC                                                                                                                                                                                                                                                                                                                                                                                                               :      9.4041:      3.6900:      2.6085:      1.0815:      4.0471:    YES   
+:        94-74-6:Clc1cc(C)c(OCC(=O)O)cc1                                                                                                                                                                                                                                                                                                                                                                                                             :      1.9608:      0.3500:      0.6878:     -0.3378:      0.0476:    YES   
-:        94-75-7:Clc1cc(Cl)ccc1OCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                                              :      4.5051:     -0.2100:      1.3443:     -1.5543:      1.0471:    YES   
-:        94-80-4:Clc1cc(Cl)ccc1OCC(=O)OCCCC                                                                                                                                                                                                                                                                                                                                                                                                          :      5.3874:      2.8400:      1.5720:      1.2680:      1.0532:    YES   
*:        94-82-6:Clc1cc(Cl)ccc1OCCCC(=O)O                                                                                                                                                                                                                                                                                                                                                                                                            :      4.8746:      1.2400:      1.4397:     -0.1997:      1.0499:    YES   
+:       950-37-8:O=C1SC(=NN1CSP(=S)(OC)OC)OC                                                                                                                                                                                                                                                                                                                                                                                                         :      7.9970:      4.4800:      2.2454:      2.2346:      5.0666:    YES   
*:    950782-86-2:CC(F)c3nc(N)nc(NC1C(C)Cc2ccc(C)cc12)n3                                                                                                                                                                                                                                                                                                                                                                                              :      9.3298:      2.7200:      2.5893:      0.1307:      3.1481:    YES   
-:     95266-40-3:O=C(OCC)C1CC(=O)/C(C(=O)C1)=C(/O)C2CC2                                                                                                                                                                                                                                                                                                                                                                                              :      5.0682:      0.5800:      1.4896:     -0.9096:      4.0816:    YES   
-:     95465-99-9:CC[C@H](C)SP(=O)(S[C@@H](C)CC)OCC                                                                                                                                                                                                                                                                                                                                                                                                   :      7.2594:      3.3100:      2.0550:      1.2550:      5.0353:    YES   
#:     96182-53-5:CC(C)(C)c1ncc(OP(=S)(OCC)OC(C)C)cn1                                                                                                                                                                                                                                                                                                                                                                                                 :      6.6666:      2.1600:      1.9021:      0.2579:      3.0919:    YES   
-:     96489-71-3:CC(C)(C)N2N=CC(SCc1ccc(cc1)C(C)(C)C)=C(Cl)C2=O                                                                                                                                                                                                                                                                                                                                                                                      :     12.8724:      5.2000:      3.5034:      1.6966:      3.0959:    YES   
#:     97886-45-8:FC(F)(F)c1nc(c(c(CC(C)C)c1C(=O)SC)C(=O)SC)C(F)F                                                                                                                                                                                                                                                                                                                                                                                     :     14.0911:      2.9400:      3.8179:     -0.8779:      1.1584:    YES   
-:     98886-44-3:CC(CC)SP(=O)(OCC)N1CCSC1=O                                                                                                                                                                                                                                                                                                                                                                                                          :      6.9289:      0.4100:      1.9698:     -1.5598:      3.0678:    YES   
*:        99-30-9:Clc1cc(cc(Cl)c1N)[N+]([O-])=O                                                                                                                                                                                                                                                                                                                                                                                                       :      6.6585:      2.5700:      1.9000:      0.6700:      0.0644:    YES   

The number of outliers is 26
