This file contains prediction for the invisible validation set

Data taken from file #ValidationSet231.txt

The average of DefectSMILES =     0.05049
Substance falls into domain of applicability if DefectSMILES <      0.10098

Rm2(x,y) calculation for validation set from input file
n           =     231
r2          =    0.4534
r02         =    0.4534
rr02        =    0.4529
(r2-r02)/r2 =    0.0000 should be < 0.1
(r2-rr02)/r2=    0.0011 should be < 0.1
k           =    0.4857 should be 0.85 <  k < 1.15
kk          =    0.9340 should be 0.85 < kk < 1.15
Rm2(test)   =    0.4517 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =     231
r2          =    0.4534
r02         =    0.4529
rr02        =    0.4534
(r2-r02)/r2 =    0.0011 should be < 0.1
(r2-rr02)/r2=    0.0000 should be < 0.1
k           =    0.9340 should be 0.85 <  k < 1.15
kk          =    0.4857 should be 0.85 < kk < 1.15
R*m2(test)  =    0.4433 should be > 0.5

Average Rm2 = 0.4475 should be larger 0.5
Delta Rm2 = 0.0084 should be lower 0.2

IIC(validation)             =   0.6481
CII(validation)             =   0.7704
RMSE(validation)            =   0.4576
MAE(validation)             =   0.3507
CCC(validation)             =   0.6388
Y-randomization(validation) =   0.0053
q2(validation)              =   0.4447
q2_five_fold(validation)    =   0.4443

The number of active (not blocked) attributes      =24

Set:        CAS  :SMILES                                                                                    :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
-:              1:O(C(=O)c1ccc(N)cc1)CCC                                                                    :    -2.28719:      0.5500:     -0.2020:      0.7520:      0.0261:    YES   
+:              2:CCCO                                                                                      :    -0.01427:     -0.1450:      0.2378:     -0.3828:      0.0021:    YES   
*:              3:ClC1=C(NC2NCC=N2)C(=CC=C1)Cl                                                              :    -0.65329:      0.1100:      0.1142:     -0.0042:      0.0610:    YES   
+:              4:ClCCCl                                                                                    :     0.91273:     -0.1400:      0.4172:     -0.5572:      0.0321:    YES   
*:              5:Oc1ccccc1C(=O)NCC(O)=O                                                                    :    -3.93587:     -0.4400:     -0.5210:      0.0810:      0.0306:    YES   
#:              6:OCC(CC)C                                                                                  :    -0.04070:      0.0380:      0.2327:     -0.1947:      0.0036:    YES   
+:              7:S(C(N)=N)C                                                                                :    -2.74536:     -0.6020:     -0.2906:     -0.3114:      0.0123:    YES   
#:              8:O(CC(O)CNC(C)(C)C)c1c2CCC(=O)Nc2ccc1                                                      :    -2.80618:     -0.4000:     -0.3024:     -0.0976:      0.0379:    YES   
-:              9:CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2                                                         :    -3.12562:      0.0820:     -0.3642:      0.4462:      0.0350:    YES   
+:             10:O(C(c1ccccc1)c1ccccc1)CCN(C)C                                                             :    -0.21701:      1.2600:      0.1986:      1.0614:      0.0371:    YES   
-:             11:CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O                                                          :    -2.73784:     -1.1650:     -0.2892:     -0.8758:      0.0265:    YES   
#:             12:O1C(C=CC1N1C=C(C)C(=O)NC1=O)CO                                                            :    -3.41258:     -0.4820:     -0.4198:     -0.0622:      0.0342:    YES   
#:             13:Fc1cc2onc(c2cc1)C1CCN(CC1)CCC=1C(=O)N2C(=NC=1C)C(O)CCC2                                   :    -0.94803:     -0.6700:      0.0571:     -0.7271:      0.0840:    YES   
*:             14:FCCCn1ccnc1[N+](=O)[O-]                                                                   :    -2.84156:     -0.2400:     -0.3093:      0.0693:      0.0814:    YES   
#:             15:O(C(=O)C)CCCC                                                                             :    -1.48738:      0.2770:     -0.0472:      0.3242:      0.0090:    YES   
*:             16:o1nc(c2c1cccc2)-c1ccccc1C(N)CC=C                                                          :    -1.32172:      0.0000:     -0.0152:      0.0152:      0.0641:    YES   
#:             17:O1C(CO)C(N[NH+]=[N-])CC1N1C=C(C)C(=O)NC1=O                                                :    -4.38113:     -0.7200:     -0.6072:     -0.1128:      0.0366:    YES   
+:             18:O(C(=O)C)CCC(C)C                                                                          :    -1.75441:      0.5540:     -0.0989:      0.6529:      0.0102:    YES   
+:             19:O=C1NC(=O)NC(=O)C1(CCC)CC                                                                 :    -3.14588:      0.0860:     -0.3682:      0.4542:      0.0251:    YES   
+:             20:O(C(C)(C)C)C                                                                              :    -1.05598:      0.3600:      0.0363:      0.3237:      0.0056:    YES   
+:             21:O(C(=O)C)CCCCC                                                                            :    -1.24677:      0.4000:     -0.0007:      0.4007:      0.0092:    YES   
*:             22:C(C(F)(F)F)(F)Br                                                                          :     1.72693:      0.2700:      0.5748:     -0.3048:      0.0515:    YES   
-:             23:C(Cl)(Cl)Cl                                                                               :    -0.12738:      0.2520:      0.2159:      0.0361:      0.0499:    YES   
#:             24:Cl\C=C\Cl                                                                                 :     0.98386:      0.0400:      0.4310:     -0.3910:      0.0825:    YES   
-:             25:CN1C=NC2=C1C(=O)N(C(=O)N2)C                                                               :    -4.00673:      0.0600:     -0.5347:      0.5947:      0.0343:    YES   
+:             26:Clc1cc2NC(=O)N(c2cc1)C1CCN(CC1)CCCN1c2c(NC1=O)cccc2                                       :    -1.60106:     -0.8500:     -0.0692:     -0.7808:      0.0835:    YES   
*:             27:c1c(C)c(ccc1C)C                                                                           :     0.35647:      0.1600:      0.3096:     -0.1496:      0.0177:    YES   
#:             28:FC1CC(OC1CO)N1C=C(C)C(=O)NC1=O                                                            :    -2.05712:     -0.5900:     -0.1575:     -0.4325:      0.0402:    YES   
*:             29:FC(F)(F)C(OCF)C(F)(F)F                                                                    :     4.07150:      0.3000:      1.0284:     -0.7284:      0.0685:    YES   
*:             30:CC(C)CC1=CC=C(C=C1)C(C)C(=O)O                                                             :    -1.47677:     -0.1800:     -0.0452:     -0.1348:      0.0252:    YES   
+:             31:O(C(C)(c1ccccc1)c1ncccc1)CCN(C)C                                                          :    -1.51276:      0.6400:     -0.0521:      0.6921:      0.0482:    YES   
-:             32:s1cc(nc1NC(N)=N)C                                                                         :    -3.68955:     -0.0400:     -0.4734:      0.4334:      0.0391:    YES   
#:             33:O=C(Nc1c(cccc1C)C)CN(CC)CC                                                                :    -1.04960:      0.3400:      0.0375:      0.3025:      0.0269:    YES   
+:             34:S(Cc1ncccc1)CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-]                                          :    -4.87022:     -0.1200:     -0.7018:      0.5818:      0.1179:          No
*:             35:S(Cc1oc(cc1)CN(C)C)CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-]                                   :    -4.58841:     -0.7300:     -0.6473:     -0.0827:      0.1088:          No
#:             36:Ic1ccc(N2CCN(CC2)CCCCCC)cc1                                                               :     3.92315:      1.0100:      0.9997:      0.0103:      0.0420:    YES   
+:             37:s1ccnc1CCN                                                                                :    -1.30891:     -0.4200:     -0.0127:     -0.4073:      0.0315:    YES   
#:             38:CN1C2=C(C(=O)N(C1=O)C)NC=N2                                                               :    -4.00673:     -0.3410:     -0.5347:      0.1937:      0.0343:    YES   
-:             39:Oc1c2NC(=O)Cc2c(cc1)CCN(CCC)CCC                                                           :    -1.05483:     -0.4300:      0.0365:     -0.4665:      0.0343:    YES   
-:             40:OC(COCF)C[N]1C=CN=C1[N+]([O-])=O                                                          :    -3.13087:     -0.0100:     -0.3652:      0.3552:      0.0648:    YES   
+:             41:CCC(C)CC                                                                                  :     0.93598:      1.0100:      0.4217:      0.5883:      0.0023:    YES   
*:             42:s1cc(nc1N=C(N)N)CSCCNC(NC)=NC#N                                                           :    -6.29184:     -0.8200:     -0.9769:      0.1569:      0.0639:    YES   
-:             43:CCC1(C(=O)NC(=O)NC1=O)CCC(C)C                                                             :    -3.17231:      0.0400:     -0.3733:      0.4133:      0.0265:    YES   
-:             44:C=COCC(F)(F)F                                                                             :     1.50322:      0.1300:      0.5315:     -0.4015:      0.0332:    YES   
#:             45:CC1=CC=CC=C1                                                                              :     1.02588:      0.3600:      0.4391:     -0.0791:      0.0142:    YES   
*:             46:[O-][n+]1ccc(cc1)\C=[N+](\[O-])/C(C)(C)C                                                  :    -3.84854:     -0.3800:     -0.5041:      0.1241:      1.1195:          No
*:             47:C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3                                            :    -1.19559:      0.1400:      0.0092:      0.1308:      0.0871:    YES   
*:             48:O(CC(O)CNC(C)C)c1cc(ccc1)C                                                                :    -1.62946:      0.2800:     -0.0747:      0.3547:      0.0251:    YES   
-:             49:CC1CCCC1                                                                                  :     2.11595:      0.9300:      0.6500:      0.2800:      0.0059:    YES   
-:             50:CCCC(C)C1(C(=O)NC(=O)NC1=O)CC                                                             :    -3.17231:      0.1250:     -0.3733:      0.4983:      0.0265:    YES   
+:             51:Cl\C=C/Cl                                                                                 :    -0.60469:     -0.1300:      0.1236:     -0.2536:      1.0586:          No
+:             52:Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C                                            :    -4.94888:     -1.2600:     -0.7170:     -0.5430:      0.0851:    YES   
#:             53:OCCCCC                                                                                    :     0.46694:      0.2030:      0.3309:     -0.1279:      0.0026:    YES   
+:             54:ClC(Cl)(Cl)CCl                                                                            :     0.32898:      0.3300:      0.3043:      0.0257:      0.0659:    YES   
#:             55:O(C(C)(C)C)CC                                                                             :    -0.81538:      0.2200:      0.0828:      0.1372:      0.0058:    YES   
-:             56:ClCCN(CCCl)c1ccc(cc1)CCCC(O)=O                                                            :    -0.89325:     -1.7000:      0.0677:     -1.7677:      0.0587:    YES   
#:             57:O(C(CC)(C)C)C                                                                             :    -0.81538:      0.1700:      0.0828:      0.0872:      0.0058:    YES   
#:             58:O(C(=O)C)CC                                                                               :    -1.96858:      0.0030:     -0.1403:      0.1433:      0.0086:    YES   
*:             59:CN1N(C2=CC=CC=C2)C(=O)C(=C1C)F                                                            :    -0.91807:     -0.0500:      0.0629:     -0.1129:      0.0421:    YES   
*:             60:CC1=CC(=O)N(N1C)C2=CC=CC=C2                                                               :    -1.32234:     -0.1140:     -0.0153:     -0.0987:      0.0324:    YES   
+:             61:O=C(NCCCOC1=CC=CC(=C1)CN2CCCCC2)C3=CC=CC=C3                                               :     0.49038:     -0.2400:      0.3355:     -0.5755:      0.0567:    YES   
-:             62:OC1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(O)=O)C)=CC3=O)C)C                       :     0.49996:     -1.3980:      0.3373:     -1.7353:      0.0661:    YES   
*:             63:BrCCC                                                                                     :     0.35046:      0.2700:      0.3084:     -0.0384:      0.0127:    YES   
+:             64:OC(=O)c1ccc(cc1)-c1ccccc1                                                                 :    -2.26825:     -1.2600:     -0.1983:     -1.0617:      0.0462:    YES   
#:             65:O=C(NC(CC)c1ccccc1)c1c2c(nc(-c3ccccc3)c1C)cccc2                                           :    -2.07305:      0.3000:     -0.1606:      0.4606:      0.0968:    YES   
+:             66:n1ccccc1CCN(C)C                                                                           :    -0.38491:     -0.0600:      0.1661:     -0.2261:      0.0282:    YES   
-:             67:CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3                                               :    -1.18262:     -0.5200:      0.0117:     -0.5317:      0.0598:    YES   
-:             68:N#CC=C                                                                                    :    -0.34722:     -0.4000:      0.1734:     -0.5734:      0.0147:    YES   
*:             69:C(C(F)(F)F)(OC(F)F)Cl                                                                     :     2.22284:      0.3380:      0.6707:     -0.3327:      0.0667:    YES   
*:             70:CC(=O)C                                                                                   :    -0.96547:     -0.1500:      0.0538:     -0.2038:      0.0058:    YES   
*:             71:C=C                                                                                       :     0.03765:      0.3050:      0.2479:      0.0571:      0.0031:    YES   
-:             72:N(C(Cc1ccccc1)C)C                                                                         :     0.13617:      0.9230:      0.2669:      0.6561:      0.0194:    YES   
-:             73:OCC#C                                                                                     :    -0.17883:     -0.2300:      0.2060:     -0.4360:      0.0121:    YES   
#:             74:Ic1cc(ccc1N)-c1sc2cc(O)ccc2n1                                                             :    -0.97993:      0.1760:      0.0510:      0.1250:      0.0846:    YES   
+:             75:Brc1cc(C)c(nc1)CCCCNC=1NC(=O)C(=CN=1)Cc1ccc(nc1)C                                         :    -4.24117:     -1.8800:     -0.5801:     -1.2999:      0.0905:    YES   
+:             76:CCO                                                                                       :    -0.25487:     -0.1600:      0.1913:     -0.3513:      0.0019:    YES   
+:             77:CC(C)O                                                                                    :    -0.52191:     -0.1500:      0.1396:     -0.2896:      0.0032:    YES   
-:             78:CC1=C(N=CN1)CSCCNC(=NC)NC#N                                                               :    -3.04350:     -1.4200:     -0.3483:     -1.0717:      0.0398:    YES   
*:             79:O(C(=O)C)c1ccccc1C(O)=O                                                                   :    -3.98260:     -0.5000:     -0.5301:      0.0301:      0.0301:    YES   
#:             80:c1ccccc1C(C)(C)C                                                                          :     0.59707:      0.4300:      0.3561:      0.0739:      0.0179:    YES   
+:             81:ClCCl                                                                                     :     0.67213:     -0.2840:      0.3707:     -0.6547:      0.0319:    YES   
#:             82:FC(F)(F)c1cc(ncc1)N1CCN(CC1)CCCCN1CCCC1=O                                                 :     2.23654:      0.1600:      0.6734:     -0.5134:      0.0757:    YES   
*:             83:O(CC)c1ccccc1C(=O)N                                                                       :    -2.02015:     -0.0460:     -0.1503:      0.1043:      0.0249:    YES   
-:             84:CCOCC                                                                                     :     0.22633:      0.0000:      0.2844:     -0.2844:      0.0023:    YES   
+:             85:CCCC(C)C                                                                                  :     0.93598:      0.9700:      0.4217:      0.5483:      0.0023:    YES   
*:             86:O1CC1                                                                                     :     0.41746:      0.0100:      0.3214:     -0.3114:      0.0066:    YES   
-:             87:BrC(C)C                                                                                   :    -0.15718:      0.5600:      0.2102:      0.3498:      0.0138:    YES   
#:             88:O=C(CCC)C                                                                                 :    -0.48426:     -0.0100:      0.1469:     -0.1569:      0.0063:    YES   
#:             89:O(CC(O)CNC(C)C)c1c2c([nH]cc2)ccc1                                                         :    -2.57277:     -0.1350:     -0.2573:      0.1223:      0.0518:    YES   
+:             90:ClC(Cl)C                                                                                  :     0.40509:     -0.2800:      0.3190:     -0.5990:      0.0332:    YES   
#:             91:CC1=CC=CC=C1C                                                                             :     1.26648:      0.3900:      0.4857:     -0.0957:      0.0144:    YES   
-:             92:Clc1ccc(cc1)C(F)(F)F                                                                      :     2.31911:      0.1700:      0.6894:     -0.5194:      0.0604:    YES   
*:             93:CC1=CC=C(C=C1)C                                                                           :     0.75885:      0.3470:      0.3874:     -0.0404:      0.0154:    YES   
-:             94:O(C(C)C)C(=O)C                                                                            :    -2.23562:      0.3990:     -0.1920:      0.5910:      0.0098:    YES   
-:             95:O1CCc2c([nH]c3c2cccc3CC)C1(CC(O)=O)CC                                                     :    -1.27278:     -1.4230:     -0.0057:     -1.4173:      0.0692:    YES   
#:             96:O=C1NC2(CCCC2)C(=O)NC1C                                                                   :    -1.20896:     -0.2600:      0.0067:     -0.2667:      0.0254:    YES   
+:             97:O=C1NC(=O)NC(=O)C1(CCCCCC)CC                                                              :    -2.42407:      0.3640:     -0.2285:      0.5925:      0.0257:    YES   
#:             98:C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3                                                 :    -2.65267:     -0.0550:     -0.2727:      0.2177:      0.0599:    YES   
*:             99:C1=CC=CC=C1                                                                               :     0.78528:      0.3500:      0.3925:     -0.0425:      0.0140:    YES   
+:            100:CCCC(C)CC                                                                                 :     1.17658:      0.9000:      0.4683:      0.4317:      0.0025:    YES   
*:            101:C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl                                                              :    -0.65329:      0.1100:      0.1142:     -0.0042:      0.0610:    YES   
*:            102:O1c2c(OC1)cc1N(OC)C=C(C(O)=O)C(=O)c1c2                                                    :    -5.73072:     -0.9210:     -0.8683:     -0.0527:      0.0502:    YES   
*:            103:O=C1NC(=O)NC(=O)C1(CC)CC                                                                  :    -3.38648:     -0.1370:     -0.4147:      0.2777:      0.0249:    YES   
#:            104:S(CCF)C(N)=N                                                                              :    -1.59285:     -0.2750:     -0.0676:     -0.2074:      0.0213:    YES   
*:            105:CC1=CC(=CC=C1)C                                                                           :     0.75885:      0.2580:      0.3874:     -0.1294:      0.0154:    YES   
#:            106:[O-]\[N+](=C\c1ccccc1)\C(C)(C)C                                                           :    -0.72573:      0.0500:      0.1002:     -0.0502:      0.1271:          No
-:            107:CCC(C)N1CCN(CC1)C2=CC=C(I)C=C2                                                            :     3.06964:      1.3800:      0.8346:      0.5454:      0.0415:    YES   
-:            108:O(CCN(C)C)c1ccc(cc1)C(=C(CC)c1ccccc1)c1ccccc1                                             :    -0.30410:      0.9220:      0.1817:      0.7403:      0.0575:    YES   
#:            109:S=C(NC1CCCCC1)N1CCC(CC1)c1nc[nH]c1                                                        :    -0.31088:     -0.1600:      0.1804:     -0.3404:      0.0631:    YES   
+:            110:CCC(C)(C)C                                                                                :     0.42834:      1.0390:      0.3235:      0.7155:      0.0033:    YES   
*:            111:OC(CC)(C)C                                                                                :    -0.54834:      0.0700:      0.1345:     -0.0645:      0.0046:    YES   
+:            112:Ic1ccc(cc1CN1CCCCC1)CN1CCCCC1                                                             :     6.00700:      0.9800:      1.4030:     -0.4230:      0.0452:    YES   
*:            113:O=C(N(C1CCN(CC1)CCc1ccccc1)c1ccccc1)CC                                                    :     0.75387:      0.5780:      0.3865:      0.1915:      0.0470:    YES   
+:            114:IC=CCN1CCC(CC1)COc1ccc(cc1)C#N                                                            :     3.00163:      1.1320:      0.8214:      0.3106:      0.0552:    YES   
#:            115:BrC(Cl)CC(F)(F)F                                                                          :     1.77903:      0.3500:      0.5848:     -0.2348:      0.0578:    YES   
*:            116:N(Cc1c2c(ccc1)cccc2)(CC=CC#CC(C)(C)C)C                                                    :    -0.07593:      0.0870:      0.2259:     -0.1389:      0.0490:    YES   
-:            117:C1CCCCC1C                                                                                 :     2.35655:      0.9600:      0.6966:      0.2634:      0.0061:    YES   
+:            118:O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(O)cc1                                                       :    -3.59066:     -0.1500:     -0.4542:      0.3042:      0.0517:    YES   
-:            119:O(CCCNC(=O)C)c1cc(ccc1)CN1CCCCC1                                                          :    -0.39154:     -0.4600:      0.1648:     -0.6248:      0.0337:    YES   
-:            120:O(C(=O)c1ccc(N)cc1)CC                                                                     :    -2.52779:      0.2700:     -0.2485:      0.5185:      0.0259:    YES   
+:            121:O=C1NC(=O)NC(=O)C1(CCCCCCCC)CC                                                            :    -1.94286:      0.2410:     -0.1354:      0.3764:      0.0261:    YES   
*:            122:[O-][N+](=Cc1ccccc1)C(C)(C)C                                                              :    -1.49776:      0.0500:     -0.0492:      0.0992:      0.0557:    YES   
+:            123:C                                                                                         :     0.24060:      0.0350:      0.2872:     -0.2522:      0.0002:    YES   
-:            124:CN(C)CC1=CC=C(CSCCNC2=C(C=C[NH]2)[N+]([O-])=O)O1                                          :    -4.58205:     -1.1200:     -0.6461:     -0.4739:      0.0747:    YES   
*:            125:O=C1NCNC(=O)C1(CC)c1ccccc1                                                                :    -1.53048:     -0.0700:     -0.0556:     -0.0144:      0.0343:    YES   
#:            126:OC(CC(=O)N)(CC)c1ccccc1                                                                   :    -2.04659:      0.0400:     -0.1554:      0.1954:      0.0263:    YES   
#:            127:O(C(=O)c1ccc(N)cc1)CCN(CC)CC                                                              :    -2.53392:      0.0500:     -0.2497:      0.2997:      0.0292:    YES   
-:            128:O=C1NC(=O)N(c2ncn(c12)C)C                                                                 :    -4.99571:     -0.2900:     -0.7261:      0.4361:      0.0537:    YES   
*:            129:FC(F)(F)c1ccc(OC(CCNC)c2ccccc2)cc1                                                        :     1.58839:      0.3600:      0.5480:     -0.1880:      0.0652:    YES   
#:            130:O(C(=O)C)CCC                                                                              :    -1.72798:      0.1200:     -0.0938:      0.2138:      0.0088:    YES   
-:            131:CCCCC(C)C                                                                                 :     1.17658:      0.8600:      0.4683:      0.3917:      0.0025:    YES   
-:            132:n1ccccc1CCNC                                                                              :    -0.11788:     -0.3000:      0.2178:     -0.5178:      0.0270:    YES   
+:            133:Clc1ccccc1-c1nc(cc2c1cccc2)C(=O)N(C(CC)C)C                                                :    -2.38357:      0.4800:     -0.2206:      0.7006:      0.0874:    YES   
#:            134:BrC(F)CC(F)(F)F                                                                           :     2.47517:      0.2700:      0.7196:     -0.4496:      0.0507:    YES   
#:            135:CCCCC                                                                                     :     1.20302:      0.7500:      0.4734:      0.2766:      0.0010:    YES   
*:            136:N1(CCCCC1)C1(CCCCC1)c1ccccc1                                                              :     3.16505:      0.5000:      0.8530:     -0.3530:      0.0302:    YES   
#:            137:O=C1c2ccc(nc2N(C=C1C(O)=O)CC)C                                                            :    -3.96764:     -0.6580:     -0.5272:     -0.1308:      0.0490:    YES   
+:            138:CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C                                                      :    -3.56626:     -0.0600:     -0.4495:      0.3895:      0.0408:    YES   
+:            139:CCC1=CC=CC=C1                                                                             :     1.26648:      0.2290:      0.4857:     -0.2567:      0.0144:    YES   
-:            140:OC(CCN1CCCCC1)(C1C2CC(C1)C=C2)c1ccccc1                                                    :     2.68984:      0.8450:      0.7611:      0.0839:      0.0418:    YES   
-:            141:Oc1c(cccc1C(C)C)C(C)C                                                                     :    -0.16544:      0.6970:      0.2086:      0.4884:      0.0209:    YES   
#:            142:c1ccccc1C=C                                                                               :     0.68759:      0.4500:      0.3736:      0.0764:      0.0181:    YES   
+:            143:CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O                                                          :    -0.39450:      0.6400:      0.1643:      0.4757:      0.0335:    YES   
-:            144:Oc1ccccc1C(O)=O                                                                           :    -2.26890:     -1.1200:     -0.1985:     -0.9215:      0.0235:    YES   
#:            145:N1CCCc2c1cccc2                                                                            :     1.16049:      0.6600:      0.4652:      0.1948:      0.0226:    YES   
#:            146:CN(C)CC1=CC=NC(=C1)C2=CC(=CC=C2)NC3=C(C=C[NH]3)[N+]([O-])=O                               :    -3.99112:     -0.2800:     -0.5317:      0.2517:      0.0981:    YES   
#:            147:Brc1cccnc1CSCCNc1[nH]ccc1[N+](=O)[O-]                                                     :    -4.69416:     -0.6700:     -0.6678:     -0.0022:      0.1119:          No
#:            148:C=COC=C                                                                                   :    -0.66078:      0.1300:      0.1127:      0.0173:      0.0077:    YES   
#:            149:S(Cc1ncccc1)CCNc1[nH]ccc1[N+](=O)[O-]                                                     :    -4.83044:     -0.6600:     -0.6941:      0.0341:      0.1008:    YES   
-:            150:CCN1CN(C2=CC=C(Br)C=C2)C3(CCN(CCCC(=O)C4=CC=C(F)C=C4)CC3)C1=O                             :    -2.29750:     -0.4300:     -0.2040:     -0.2260:      0.1125:          No
#:            151:CN(C)CC1=CC=C(O1)C2=CC=CC(=C2)NC3=C(C=C[NH]3)[N+]([O-])=O                                 :    -4.06334:     -0.2700:     -0.5457:      0.2757:      0.0952:    YES   
#:            152:OC1(CCC2C3C(C4=C(CC3C)CC(=O)CC4)CCC12C)C#C                                                :     1.09430:      0.4000:      0.4523:     -0.0523:      0.0783:    YES   
-:            153:Brc4ccc(N3C2(CCN(CCCC(c1ccc(F)cc1)=O)CC2)C(N(C3)C)=O)cc4                                  :    -3.31642:     -0.5500:     -0.4012:     -0.1488:      0.1154:          No
*:            154:s1ccnc1NCCCOc1cc(ccc1)CN1CCCCC1                                                           :    -0.00704:      0.4400:      0.2392:      0.2008:      0.0566:    YES   
*:            155:o1c2c(nc1NCCCOc1cc(ccc1)CN1CCCCC1)cccc2                                                   :     0.67793:      0.2200:      0.3718:     -0.1518:      0.0619:    YES   
-:            156:O(C(=O)C)CC(C)C                                                                           :    -1.99501:      0.4500:     -0.1455:      0.5955:      0.0100:    YES   
+:            157:Fc1ccc(cc1)C(=O)CCCN1CCC2(N(CN(C)C2=O)c2ccccc2)CC1                                        :    -0.68187:      0.4600:      0.1086:      0.3514:      0.0702:    YES   
+:            158:s1cc(nc1N=C(N)N)-c1cc(N)ccc1                                                              :    -5.12650:     -1.1500:     -0.7514:     -0.3986:      0.0646:    YES   
-:            159:CC(=O)NC1=CC(=CC=C1)C2=CSC(=N2)N=C(N)N                                                    :    -5.21276:     -1.5700:     -0.7681:     -0.8019:      0.0486:    YES   
#:            160:OC                                                                                        :    -0.49548:      0.0200:      0.1447:     -0.1247:      0.0017:    YES   
*:            161:CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C                                                        :    -2.31732:      0.0000:     -0.2078:      0.2078:      0.0363:    YES   
*:            162:CCCCCC                                                                                    :     1.44362:      0.7700:      0.5199:      0.2501:      0.0013:    YES   
-:            163:C1C(C)C(CCC1C)C                                                                           :     1.82248:      1.0200:      0.5933:      0.4267:      0.0086:    YES   
+:            164:CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2                                                     :    -1.29082:      0.4930:     -0.0092:      0.5022:      0.0388:    YES   
+:            165:O=C1N(C)C(=O)N(C2=NC=NC12)C                                                               :    -4.00673:     -0.2990:     -0.5347:      0.2357:      0.0343:    YES   
-:            166:O(C(=O)Nc1ccccc1)c1cc2c(N(C3N(CCC23C)C)C)cc1                                              :    -1.57300:      1.0000:     -0.0638:      1.0638:      0.0676:    YES   
+:            167:S=C1NC(=O)C(C(CCC)C)(CC)C(=O)N1                                                           :    -3.78979:     -0.1420:     -0.4928:      0.3508:      0.0303:    YES   
-:            168:C1CCCCC1                                                                                  :     2.11595:      1.0150:      0.6500:      0.3650:      0.0059:    YES   
-:            169:C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F                                        :    -0.27167:      1.3800:      0.1880:      1.1920:      0.0789:    YES   
#:            170:O(C)c1cc2c(nccc2C(O)C2C3CC(C(C2)CC3)C=C)cc1                                               :    -0.67180:      0.1000:      0.1106:     -0.0106:      0.0713:    YES   
+:            171:O=C1N(C)C(CC1)c1cccnc1                                                                    :    -1.15926:     -0.3480:      0.0163:     -0.3643:      0.0383:    YES   
*:            172:s1cc(nc1NC(N)=N)-c1ccccc1                                                                 :    -4.15795:     -0.1800:     -0.5640:      0.3840:      0.0621:    YES   
-:            173:CC(C)CO                                                                                   :    -0.28131:     -0.1700:      0.1862:     -0.3562:      0.0034:    YES   
#:            174:FCCCCCCCCn1ccnc1[N+](=O)[O-]                                                              :    -1.63855:     -0.1700:     -0.0765:     -0.0935:      0.0824:    YES   
+:            175:O(CCCNc1ncccc1)c1cc(ccc1)CN1CCCCC1                                                        :     0.43575:      0.6900:      0.3249:      0.3651:      0.0529:    YES   
*:            176:CCC(=O)C                                                                                  :    -0.72486:     -0.0800:      0.1003:     -0.1803:      0.0061:    YES   
+:            177:CN(C)CC1=CC=C(CSCCNC2=NC=C(CC3=CN=C(C)C=C3)C(=O)N2)O1                                     :    -3.94533:     -1.0600:     -0.5229:     -0.5371:      0.0709:    YES   
#:            178:n1cc(ccc1)C1N(CCC1)C                                                                      :     0.02038:      0.2360:      0.2445:     -0.0085:      0.0341:    YES   
+:            179:ClC(Cl)CCl                                                                                :     0.62086:     -0.1000:      0.3607:     -0.4607:      0.0490:    YES   
-:            180:CCCCCC1(CC)C(=O)NC(=O)NC1=O                                                               :    -2.66467:      0.0860:     -0.2750:      0.3610:      0.0255:    YES   
+:            181:O(C(=O)c1ccc(N)cc1)CCCC                                                                   :    -2.04659:      0.4200:     -0.1554:      0.5754:      0.0263:    YES   
#:            182:O(C(=O)C)C                                                                                :    -2.20919:     -0.1340:     -0.1869:      0.0529:      0.0084:    YES   
#:            183:CC(=O)NC1=CC=C(C=C1)O                                                                     :    -2.12542:     -0.3300:     -0.1707:     -0.1593:      0.0236:    YES   
+:            184:ClC=C(F)F                                                                                 :     1.56959:     -0.0200:      0.5443:     -0.5643:      0.0374:    YES   
+:            185:OC(C(O)C(O)CO)C(O)CO                                                                      :    -5.00342:     -1.6000:     -0.7276:     -0.8724:      0.0144:    YES   
-:            186:ClCCN(CCCl)c1ccc(cc1)CCCC(OC(C)(C)C)=O                                                    :    -0.94611:      1.0000:      0.0575:      0.9425:      0.0615:    YES   
*:            187:FC(F)(F)c1c2nc(cc(c2ccc1)C(O)C1NCCCC1)C(F)(F)F                                            :     3.17409:      0.6300:      0.8548:     -0.2248:      0.1061:          No
*:            188:CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F                                   :    -1.40943:     -0.0200:     -0.0321:      0.0121:      0.0967:    YES   
#:            189:O=C1NC(=O)NC(=O)C1(CCCCCCC)CC                                                             :    -2.18347:      0.0170:     -0.1819:      0.1989:      0.0259:    YES   
+:            190:CN1C=NC2=C1C(=O)N(C(=O)N2C)C                                                              :    -3.76612:     -0.0330:     -0.4882:      0.4552:      0.0345:    YES   
+:            191:O(C)c1cc(ccc1OC)C(C(C)C)(CCCN(CCc1cc(OC)c(OC)cc1)C)C#N                                    :    -3.18288:     -0.6400:     -0.3753:     -0.2647:      0.0603:    YES   
*:            192:O=C1NC(=O)NC(=O)C1(CC)C                                                                   :    -3.62709:     -0.2220:     -0.4613:      0.2393:      0.0247:    YES   
+:            193:O(CCCO)c1cc(ccc1)CN1CCCCC1                                                                :     0.53935:     -0.0200:      0.3450:     -0.3650:      0.0281:    YES   
+:            194:[nH]1nc(nc1N)-c1cc(ncc1)N(C)C                                                             :    -5.56497:     -1.1700:     -0.8363:     -0.3337:      0.0886:    YES   
*:            195:Oc1ccc(cc1)C(C)(C)c1ccc(O)cc1                                                             :    -1.48103:     -0.1200:     -0.0460:     -0.0740:      0.0378:    YES   
+:            196:O(c1cc(ccc1OC)C1CC(=O)NC1)C1CCCC1                                                         :    -0.23499:      0.6100:      0.1951:      0.4149:      0.0382:    YES   
-:            197:C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F                                        :     0.31544:      1.3400:      0.3016:      1.0384:      0.0827:    YES   
*:            198:O=C1Nc2c(C1)c(ccc2)CCN(CCC)CCC                                                            :    -0.31875:      0.2500:      0.1789:      0.0711:      0.0328:    YES   
*:            199:C(C(F)(F)F)(Cl)Br                                                                         :     1.03079:      0.3000:      0.4401:     -0.1401:      0.0587:    YES   
*:            200:CCC(C)NC1=CC(=C(I)C=C1)NC(C)CC                                                            :     2.31236:      0.6400:      0.6880:     -0.0480:      0.0370:    YES   
+:            201:CN1CN(C2=CC=CC=C2)C3(CCN(CCCC(=O)C4=CSC(=C4)I)CC3)C1=O                                    :    -0.89997:     -0.2500:      0.0664:     -0.3164:      0.1060:          No
#:            202:CN(C)CC1=CC=C(O1)SCCNC2=C(C(=C[NH]2)CC3=CC=CC=C3)[N+]([O-])=O                             :    -4.18745:     -0.7300:     -0.5697:     -0.1603:      0.1001:    YES   
-:            203:CNC(C[N+]([O-])=O)=NCCSC1=CC=C(CN(C)C)O1                                                  :    -5.33025:     -1.2300:     -0.7908:     -0.4392:      0.0675:    YES   
-:            204:CCCN(CCC)CCC1=CC(=C2NC(=O)CC2=C1)O                                                        :    -0.91949:     -0.4300:      0.0627:     -0.4927:      0.0333:    YES   
*:            205:OC(=O)C1=C(NCCSCC2=C(Br)C=CC=N2)[NH]C=C1                                                  :    -3.74568:     -0.6700:     -0.4842:     -0.1858:      0.0544:    YES   
-:            206:COC1=CC2=C(C=C1CNC3C4CCN(C4)C3C(C5=CC=CC=C5)C6=CC=CC=C6)N(CC2)[S](C)(=O)=O                :    -3.70179:     -1.0000:     -0.4757:     -0.5243:      0.1023:          No
*:            207:CC(C)OC1=CC2=C(C=C1CNC3CCCNC3C4=CC=CC=C4)N=C(C)S2                                         :    -1.46263:      0.3200:     -0.0424:      0.3624:      0.0883:    YES   
*:            208:Ic1c(NC(C)CC)cc(NC(C)CC)cc1                                                               :     2.17701:      0.6400:      0.6619:     -0.0219:      0.0381:    YES   
+:            209:FCCC2=CC(N)=C(C=C2)SC1=CC=CC=C1N(C)C                                                      :    -0.26845:      0.5480:      0.1886:      0.3594:      0.0486:    YES   
*:            210:S(CCNc1[nH]ccc1[N+](=O)[O-])c1oc(cc1)CN(C)C                                               :    -4.78924:     -1.1200:     -0.6862:     -0.4338:      0.0914:    YES   
#:            211:CN(C)Cc1ccc(o1)SCCNc2c(N(=O)=O)cc[nH]2                                                    :    -5.46822:     -1.1200:     -0.8175:     -0.3025:      0.0641:    YES   
#:            212:CN(C)Cc1ccc(o1)SCCNc2c(N(=O)=O)c(Cc3ccccc3)c[nH]2                                         :    -4.96837:     -0.7300:     -0.7208:     -0.0092:      0.0908:    YES   
+:            213:Clc1cc(OC2CCN(CC2)CCC2N(S(=O)(=O)c3cc4[nH]ccc4cc3)CCC2)ccc1                               :    -4.69035:     -0.0460:     -0.6670:      0.6210:      0.1395:          No
*:            214:Ic1ccc(NC(CC)C)cc1NC(CC)C                                                                 :     2.68465:      0.6400:      0.7601:     -0.1201:      0.0370:    YES   
-:            215:O=[N+]([O-])C1=CC=NC1Nc1cc(ccc1)-c1nccc(c1)CN(C)C                                         :    -5.11429:     -0.2800:     -0.7491:      0.4691:      0.1061:          No
*:            216:S(CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-])c1oc(cc1)CN(C)C                                    :    -4.82901:     -0.7300:     -0.6938:     -0.0362:      0.1086:          No
#:            217:S(Cc1ncccc1)CCNC1N=CC=C1[N+](=O)[O-]                                                      :    -4.25623:     -0.6600:     -0.5830:     -0.0770:      0.0836:    YES   
-:            218:S(Cc1oc(cc1)CN(C)C)CCNC1N=CC=C1[N+](=O)[O-]                                               :    -3.97442:     -1.1200:     -0.5285:     -0.5915:      0.0745:    YES   
-:            219:o1c(ccc1CN(C)C)-c1cc(NC2N=CC=C2[N+](=O)[O-])ccc1                                          :    -4.50078:     -0.2700:     -0.6303:      0.3603:      0.0936:    YES   
+:            220:C(CNC1=NCCS1)COC1=CC(CN2CCCCC2)=CC=C1                                                     :     0.17094:      0.4400:      0.2737:      0.1663:      0.0416:    YES   
#:            221:[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O                                                      :    -4.54262:     -0.6700:     -0.6384:     -0.0316:      0.0956:    YES   
*:            222:[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O                                                        :    -4.17127:     -0.6600:     -0.5666:     -0.0934:      0.0835:    YES   
-:            223:CN(C)Cc1oc(CSCCNC2C([N+]([O-])=O)=CC=N2)cc1                                               :    -4.39710:     -1.1200:     -0.6103:     -0.5097:      0.0753:    YES   
*:            224:CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1                                         :    -4.01374:     -0.2700:     -0.5361:      0.2661:      0.0969:    YES   
*:            225:CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1                                        :    -5.04992:     -0.2800:     -0.7366:      0.4566:      0.1102:          No
-:            226:ClC1=CC=CC(OC2CCN(CCC3CCCN3S(C4=CC(N([H])C=C5)=C5C=C4)(=O)=O)CC2)=C1                      :    -4.64785:     -0.0460:     -0.6588:      0.6128:      0.1160:          No
*:            227:IC1=C(C=C(C=C1)NC(CC)C)NC(CC)C                                                            :     2.31236:      0.6400:      0.6880:     -0.0480:      0.0370:    YES   
+:            228:IC1=CC(C(CCCN4CCC2(CC4)C(N(CN2C3=CC=CC=C3)C)=O)=O)=CS1                                    :    -0.89997:     -0.2540:      0.0664:     -0.3204:      0.1060:          No
#:            229:CN(CC1=CC=C(SCCNC2=C(C(CC3=CC=CC=C3)=CN2)N(=O)=O)O1)C                                     :    -4.90466:     -0.7300:     -0.7085:     -0.0215:      0.0734:    YES   
*:            230:CCCCCCC                                                                                   :     1.68422:      0.8100:      0.5665:      0.2435:      0.0015:    YES   
-:            231:CCCC(CCC)C(=O)O                                                                           :    -1.00617:     -0.2200:      0.0459:     -0.2659:      0.0094:    YES   

The number of outliers is 17
