This file contains experimental and calculated values of the endpoint for visible sets


Optimization based on the traditional correlation coefficient (r2)


SMILES is used in the model
Data from SMILES-file (#TrainingSet.txt)
Threshold=3
The number of active SMILES attributes (ASA) =340

Index of ideality of correlation has been involved
for the Monte Carlo optimization (weight= 0.1000)


IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =91

Split Quality (TRN,TST) = 15,6731

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   4.62123 c1=   0.04541
InvTraining set: c0=   4.90183 c1=   0.04136
Calibration set: c0=   4.97496 c1=   0.03948

Slope and intesept calculated with subtraining set give the model:

Endpoint =   4.6212293 ( 0.0086408) +    0.0454076 ( 0.0001577) * DCW(3,35)

Statistical characteristics of the model:

N is the number of compounds in the set;
R is correlation coefficient;
Q is cross-validated correlation coefficient;
CCC is concordance correlation coefficient;
IIC is index of ideality of correlation;
s is standard error of estimation;
MAE is mean absolute error;
F is Fischer F-ratio

Blk is the number of SMILES attributes in given SMILES, which are blocked
All is the number of all SMILES attributes in given SMILES string

Y-randomization: 1000 permutations for each average
The randomized correlation coefficients are not constants,
but they have some range, as rule, about 0.03. 

                                 : Train  :InvTrain: Calib 
                                 :     103:     101:     101
                                 :  0.8930:  0.8390:  0.7924
                                1:  0.0219:  0.0051:  0.0021
                                2:  0.0061:  0.0013:  0.0041
                                3:  0.0000:  0.0093:  0.0060
                                4:  0.0092:  0.0354:  0.0030
                                5:  0.0000:  0.0115:  0.0013
                                6:  0.0036:  0.0025:  0.0000
                                7:  0.0140:  0.0403:  0.0000
                                8:  0.0156:  0.0042:  0.0093
                                9:  0.0018:  0.0004:  0.0098
                               10:  0.0029:  0.0020:  0.0523
Rr2, i.e. average randomized R   :  0.0075:  0.0112:  0.0088
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.8892:  0.8334:  0.7880:

 CRp2 should be greater 0.5 [1]

REFERENCE for Y-scrambling
[1] P.K. Ojha, K. Roy, Comparative QSARs for antimalarial endochins:
    Importance of descriptor-thinning and noise reduction prior to
     feature selection, Chemometr. Intell. Lab. 109 (2011) 146-161

External validation characteristics for the model taken from
REFERNCES
[1] Golbraikh A., Tropsha A. J.Mol.Graph.Model. 20(2002)269; // R02, k,kk
[2] Roy P.P., Roy K. Chem. Biol. Drug Des. 73(2009) 442; // Rm2
[3] PK Ojha,I Mitra, RN Das,K Roy,Chemometr Intell Lab 107(2011)194-205
    // Average of Rm2 and absolute difference Rm2(x,y)-Rm2(y,x)
    // x,y are experimental and predicted values of endpoint
[4] I-Kuei Lin, L. A concordance correlation coefficient to
    evaluate reproducibility (1989) Biometrics, 45 (1), 255-268.
[5] Toropova, A.P.,Toropov, A.A. The index of ideality of correlation:
    A criterion of predictability of QSAR models for skin permeability?
    (2016) Science of the Total Environment, . Article in Press.

The range of endpoint:
Min=  2.2 Max= 10.0 Middle=  6.1

n           =     101
r2          =    0.7924
r02         =    0.7867
rr02        =    0.7722
(r2-r02)/r2 =    0.0071 should be < 0.1 [1]
(r2-rr02)/r2=    0.0254 should be < 0.1 [1]
k           =    0.9871 should be 0.85 <  k < 1.15 [1]
kk          =    1.0058 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7328 should be > 0.5 [2]

n           =     101
r2          =    0.7924
r02         =    0.7722
rr02        =    0.7867
(r2-r02)/r2 =    0.0254 should be < 0.1 [1]
(r2-rr02)/r2=    0.0071 should be < 0.1 [1]
k           =    1.0058 should be 0.85 <  k < 1.15 [1]
kk          =    0.9871 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.6799 should be > 0.5 [2]

Average Rm2 = 0.7063 should be larger 0.5 [3]
Delta Rm2 = 0.0530 should be lower 0.2 [3]

        :  n :  R2   :  CCC  :  IIC  :  Q2   :     s  :    MAE :  F     
Training: 103: 0.8930: 0.9435: 0.8915: 0.8887:   0.428:   0.348:      843
InvTrain: 101: 0.8390: 0.9132: 0.6787: 0.8287:   0.461:   0.362:      516
Calib   : 101: 0.7924: 0.8885: 0.8901: 0.7846:   0.596:   0.481:      378

Training set is indicated by    +;
Invisisble training set is indicated by -;
Calibration set is indicated by #

C l a s s i c a l   s c h e m e :
    Training set - Calibration set
B a l a n c e   o f   c o r r e l a t i o n s :
    Training set - invisible Training set - Calibration set

 :SMILES                                                                                                                       :         DCW:        Expr:        Calc:   Expr-Calc:Blk/All: ID 
+:Clc1c2nc3[C@H]4CC[C@@H](c3c(N)c2ccc1)C4                                                                                      :    53.64890:      7.0700:      7.0573:      0.0127:  2/109: 34
+:Clc1cc(cc(Cl)c1)\C=C\1/Oc2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C/1=O                                                  :    63.57679:      7.3510:      7.5081:     -0.1571:  9/217: 269
+:Clc1cc2c(nc3c(CCCC3)c2N)cc1                                                                                                  :    37.64114:      6.2600:      6.3304:     -0.0704:  1/ 76: 19
+:Clc1cc2c(nc3c([C@H]4CC(=C[C@@H](C3)C4)CC)c2N)cc1                                                                             :    49.85696:      6.3720:      6.8851:     -0.5131:  0/136: 10
+:Clc1cc2nc3c(CCCC3)c(NCCCNCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                                  :    93.10774:      8.6680:      8.8490:     -0.1810: 18/172: 156
+:Clc1cc2nc3c(CCCC3)c(NCc3ccccc3)c2cc1                                                                                         :    41.41361:      6.7700:      6.5017:      0.2683:  1/103: 46
+:Clc1cc2nc3c(CCCC3)c(NNC(=O)CCCCCNC(=O)c3cc(OCC[N+](CC)(CC)CC)cc(OCC[N+](CC)(CC)CC)c3)c2cc1                                   :    77.97507:      8.1710:      8.1619:      0.0091:  4/265: 559
+:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)C)c(N)c2cc1                                                                              :    53.80361:      6.9100:      7.0643:     -0.1543:  0/133: 2
+:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)C)c(NCCCl)c2cc1                                                                          :    61.65776:      7.3640:      7.4210:     -0.0570:  3/142: 578
+:FC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(F)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                              :    89.18616:      8.2870:      8.6710:     -0.3840:  7/229: 313
+:Fc1c2c(nc3c(CCCC3)c2N)ccc1                                                                                                   :    39.46903:      7.1100:      6.4134:      0.6966:  3/ 76: 26
+:Fc1ccc(cc1)C(N1CCN(CC1)CCN1CCOCC1)c1ccc(F)cc1                                                                                :    46.11152:      6.5460:      6.7150:     -0.1690:  8/133: 640
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1cc([N+](=O)[O-])ccc1)CC                                                          :    48.26393:      6.7190:      6.8128:     -0.0938:  0/196: 681
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccc([N+](=O)[O-])cc1)CC                                                          :    48.26393:      6.5100:      6.8128:     -0.3028:  0/196: 682
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1cccnc1)CC                                                                        :    43.76440:      6.8010:      6.6085:      0.1925:  0/154: 676
+:O(C(=O)C=1[C@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccccc1[N+](=O)[O-])CC                                                             :    44.03428:      6.4710:      6.6207:     -0.1497:  1/190: 680
+:O(C(=O)N(C)C)c1c2c(CC[C@@H]2NC)ccc1                                                                                          :    22.75632:      6.2920:      5.6545:      0.6375:  0/100: 364
+:O(C(=O)N(C)C)c1cc(ccc1)CCNC                                                                                                  :    11.67840:      6.5530:      5.1515:      1.4015:  0/ 79: 408
+:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                       :    20.23024:      5.6480:      5.5398:      0.1082:  0/109: 370
+:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2[N@@](CC#C)CC)cc1                                                                               :     7.44487:      4.7470:      4.9593:     -0.2123:  2/130: 390
+:O(C(=O)N(C)C1CCCCC1)c1cc(ccc1)C[C@@H](NCC#C)C                                                                                :    32.18033:      5.4440:      6.0825:     -0.6385:  0/130: 420
+:O(C(=O)N(CC)C)c1c2c(ccc1)[C@@H](NCC#C)CC2                                                                                    :    24.74886:      5.6680:      5.7450:     -0.0770:  0/118: 374
+:O(C(=O)N(CC)C)c1cc2c(CC[C@@H]2NCCC)cc1                                                                                       :    20.48547:      5.4440:      5.5514:     -0.1074:  0/109: 361
+:O(C(=O)N(CCC)C)c1cc(ccc1)C[C@@H]([N@@](CC#C)C)C                                                                              :     4.77839:      4.4800:      4.8382:     -0.3582:  0/133: 416
+:O(C(=O)N(CCCC)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                    :    20.04648:      5.0320:      5.5315:     -0.4995:  0/118: 379
+:O(C(=O)N(CCCC)C)c1cc2c(CC[C@H]2NCC#C)cc1                                                                                     :    20.66942:      4.9360:      5.5598:     -0.6238:  0/118: 378
+:O(C(=O)NC)c1c2CC[C@H]3[C@H]([N@@](CC3)C)c2ccc1                                                                               :    61.94545:      7.7620:      7.4340:      0.3280:  0/133: 597
+:O(C(=O)NCC)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                           :    46.91227:      7.0270:      6.7514:      0.2756:  0/142: 473
+:O(C(=O)NCCC)c1cc2c(CC[C@@H]2N)cc1                                                                                            :    33.22503:      5.8300:      6.1299:     -0.2999:  0/ 94: 357
+:O(C(=O)NCCCCCC)c1cc2c(C[C@H]3[N@](CC[C@@]23C)CC)cc1                                                                          :    59.94467:      7.6990:      7.3432:      0.3558:  0/148: 710
+:O(C(=O)Nc1c(cccc1C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                 :    35.01268:      6.1050:      6.2111:     -0.1061:  0/172: 440
+:O(C(=O)Nc1cc(cc(c1)C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                               :    41.44922:      7.1080:      6.5033:      0.6047:  0/178: 433
+:O(C(=O)Nc1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1C                                                                    :    31.82162:      6.5850:      6.0662:      0.5188:  0/163: 445
+:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                   :    77.87950:      7.7400:      8.1576:     -0.4176:  3/172: 212
+:O(C)c1cc(OC)ccc1\C=N\[C@@]1/2CC(=C[C@@H](CC=3NC(=O)C=CC1=3)\C\2=C/C)C                                                        :    76.23950:      7.0760:      8.0831:     -1.0071:  1/199: 587
+:O(C)c1cc(ccc1O)\C=N\[C@@]1/2CC(=C[C@@H](CC=3NC(=O)C=CC1=3)\C\2=C/C)C                                                         :    62.00310:      7.7960:      7.4366:      0.3594:  2/196: 581
+:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@@](CC#C)C                                                                                 :     0.09218:      4.5650:      4.6254:     -0.0604:  0/127: 630
+:O(C)c1cc2c(CC(CC3CCN(CC3)Cc3ccccc3)C2=O)cc1OC                                                                                :    59.51741:      7.6360:      7.3238:      0.3122:  2/133: 648
+:O(C)c1cc2nc3c(CCCC3)c(NCCCCCCC)c2cc1                                                                                         :    54.15161:      6.3400:      7.0801:     -0.7401:  0/106: 53
+:O(C)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                            :   -21.52270:      3.1800:      3.6439:     -0.4639:  1/145: 204
+:O(C)c1ccc(cc1)C[N@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccc(OC)cc2)CC)=CC1=O)CC                                                :    67.35097:      7.2920:      7.6795:     -0.3875:  0/226: 326
+:O(C)c1ccc(cc1)[C@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                      :    54.91215:      6.9790:      7.1147:     -0.1357:  0/163: 686
+:O(C)c1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                              :   -27.95924:      3.6020:      3.3517:      0.2503:  1/139: 203
+:O(C)c1ccccc1CN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OC)CC)C)C)CC                                                       :    58.70791:      7.7300:      7.2870:      0.4430:  0/208: 67
+:O(C)c1ccccc1C[N+](CCCCCC(=O)N(C(C)C)CCCCCCCCN(C(C)C)C(=O)CCCCC[N+](Cc1ccccc1OC)(CC)C)(CC)C                                   :    64.47917:      8.0900:      7.5491:      0.5409:  0/268: 79
+:O(C)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1OC)(CC)C)C)C)(CC)C                                           :    65.21393:      7.9200:      7.5824:      0.3376:  0/244: 75
+:O(C)c1ccccc1C[N@@](C(C)C)CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)C(C)C)=CC1=O                                             :    65.38627:      7.8890:      7.5903:      0.2987:  0/232: 324
+:O(C)c1ccccc1C[N@@](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)C)C)CC                                               :    58.81013:      7.7930:      7.2917:      0.5013:  0/226: 286
+:O(C)c1ccccc1C[N@@](CCCCCCN1C(=O)c2c3c(ccc4c3c(cc2)C(=O)N(CCCCCC[N@@](Cc2ccccc2OC)CC)C4=O)C1=O)CC                             :   107.26284:      9.4320:      9.4918:     -0.0598:  5/280: 299
+:O(C)c1ccccc1C[N@@](CCCCCCN1CC(=O)N(CC1=O)CCCCCC[N@@](Cc1ccccc1OC)CC)CC                                                       :    72.83139:      7.7990:      7.9283:     -0.1293:  0/202: 294
+:O(C)c1ccccc1C[N@@](Cc1ccc(cc1)C(=O)c1cc(OC)c(OC)cc1)C                                                                        :    17.18398:      5.4310:      5.4015:      0.0295:  0/154: 633
+:O(C)c1ccccc1C[N@](CCC[N@](CCCNCCC[n+]1c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)C)C                                                :    47.64122:      6.0210:      6.7845:     -0.7635: 10/229: 307
+:O(C)c1ccccc1[C@@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                       :    50.05082:      6.6310:      6.8939:     -0.2629:  0/157: 684
+:O(CC=C)c1ccc(cc1)\C=N\[C@@]1/2CC(=C[C@@H](CC=3NC(=O)C=CC1=3)\C\2=C/C)C                                                       :    58.67672:      7.5090:      7.2856:      0.2234:  0/202: 593
+:O(CCC)c1ccccc1CN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OCCC)CC)C)C)CC                                                   :    55.15603:      7.4700:      7.1257:      0.3443:  0/220: 68
+:O(CCCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                          :    21.39979:      5.7930:      5.5929:      0.2001:  3/196: 609
+:O(CCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                           :    20.14624:      5.5380:      5.5360:      0.0020:  3/193: 607
+:O1CCCc2c1nc1c(cccc1)c2N                                                                                                      :    26.01760:      6.5800:      5.8026:      0.7774:  1/ 67: 38
+:O1CCN(CC1)CCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                            :    53.98334:      7.2220:      7.0725:      0.1495:  2/187: 695
+:O1CCN(CC1)CCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                     :    58.88445:      7.6760:      7.2950:      0.3810:  3/211: 282
+:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1C(C)(C)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](O)[C@H]([C@@H](N(C)C)C)[C@]2(CC1=O)C)C)C           :    33.30067:      6.4550:      6.1333:      0.3217:  4/322: 715
+:O1[C@@H]2N(c3c(cc(OC(=O)NC)cc3)[C@@]2(CC1)C)C                                                                                :    55.11700:      7.5690:      7.1240:      0.4450:  0/127: 454
+:O1[C@@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@@](C2)(C1)C                                                                         :    55.30450:      7.0130:      7.1325:     -0.1195:  5/148: 470
+:O1[C@H]2N(c3c(cc(OC(=O)NC)cc3)[C@@]2(CC1)C)C                                                                                 :    55.73994:      7.5690:      7.1522:      0.4168:  0/127: 453
+:O1c2c(ccc(OC)c2)C(=O)C=C1c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                                        :    10.14029:      4.0940:      5.0817:     -0.9877:  1/154: 511
+:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3)C)c2)C(=O)c2c1cccc2                                                                        :    32.10947:      5.5500:      6.0792:     -0.5292:  0/154: 231
+:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3OC)C)c2)C(=O)c2c1cccc2                                                                      :    29.60853:      5.6620:      5.9657:     -0.3037:  3/160: 242
+:O1c2c(ccc(OCCC[N@@](Cc3ccccc3)C)c2)C(=O)c2c1cccc2                                                                            :    27.09527:      5.5720:      5.8516:     -0.2796:  0/142: 227
+:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)c2)C(=O)c2cccnc12                                                             :    64.87695:      7.3770:      7.5671:     -0.1901:  1/190: 537
+:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc(OC)ccc2)C)C1=O                                                                  :    44.30136:      6.1460:      6.6328:     -0.4868:  0/172: 487
+:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@](Cc2ccccc2)C)C1=O                                                                       :    43.92846:      7.3520:      6.6159:      0.7361:  0/160: 484
+:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)ccc2C=CC1=O                                                                            :    72.70187:      8.2440:      7.9224:      0.3216:  0/145: 538
+:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)ccc2C=CC1=O                                                                      :    78.77432:      7.8860:      8.1982:     -0.3122:  0/163: 541
+:O=C(CCCNc1c2CCCCc2nc2c1cccc2)CCCNc1c2CCCCc2nc2c1cccc2                                                                        :    74.22095:      8.7380:      7.9914:      0.7466:  2/157: 302
+:O=C(c1ccc(cc1)C[N@](Cc1ccccc1)C)c1cc2c(cc1)cccc2                                                                             :     8.27289:      4.7080:      4.9969:     -0.2889:  0/142: 639
+:O=C1N(Cc2ccc(cc2)-c2ccccc2C(OC(C)(C)C)=O)C(=NC12CCCC2)CCCC                                                                   :    45.91070:      6.5710:      6.7059:     -0.1349: 10/172: 182
+:O=C1NC2=C(C=C1)[C@@]/1(\N=C\C(=C\c3ccccc3)\CCCCC)CC(=C[C@@H](C2)\C\1=C/C)C                                                   :    53.39377:      7.2920:      7.0457:      0.2463:  1/214: 590
+:O=C1NC2=C(C=C1)[C@@]/1(\N=C\C=C\c3ccc(N(C)C)cc3)CC(=C[C@@H](C2)\C\1=C/C)C                                                    :    74.39637:      7.3980:      7.9994:     -0.6014:  0/211: 583
+:O=C1NC2=C(C=C1)[C@@]/1(\N=C\C=C\c3ccccc3)CC(=C[C@@H](C2)\C\1=C/C)C                                                           :    62.50483:      7.6200:      7.4594:      0.1606:  0/190: 589
+:O=C1NC2=C(C=C1)[C@@]/1(\N=C\c3ccc(cc3)C#N)CC(=C[C@@H](C2)\C\1=C/C)C                                                          :    71.18097:      7.6580:      7.8534:     -0.1954:  3/193: 588
+:O=C1[C@]23[C@@H](CC[C@@H]4[C@@]2(CC[C@@H]2N=C(NC[C@]24C)[C@H](CC)C)C3)[C@@]2(C[C@@H](O)[C@H]([C@@H](N(C)C)C)[C@]2(C1)C)C     :     8.54324:      5.3600:      5.0092:      0.3508:  9/337: 720
+:O=[N+]([O-])c1cc2c(nc3c(CCCC3)c2N)cc1                                                                                        :    21.52440:      5.5200:      5.5986:     -0.0786:  0/109: 24
+:O=[N+]([O-])c1cc2c(nc3c(CCCC3)c2NCc2ccccc2)cc1                                                                               :    12.60553:      5.8000:      5.1936:      0.6064:  1/136: 47
+:O=[N+]([O-])c1cc2nc3c(CCCC3)c(NCc3ccccc3)c2cc1                                                                               :    25.29687:      5.3200:      5.7699:     -0.4499:  0/136: 48
+:O[C@@H]1c2c(nc3c(cccc3)c2N)CCC1                                                                                              :    35.65120:      6.7900:      6.2401:      0.5499:  2/ 88: 32
+:O\1c2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1cc(OC)c(OC)c(OC)c1                                            :    97.82336:      9.2840:      9.0632:      0.2208:  6/241: 263
+:S(Cc1ccc(cc1)CSCc1oc(cc1)CN(C)C)Cc1oc(cc1)CN(C)C                                                                             :    42.47478:      6.5850:      6.5499:      0.0351:  1/142: 672
+:S(Cc1oc(cc1)CN(C)C)CCCCCCCCCCSCc1oc(cc1)CN(C)C                                                                               :    40.59910:      5.8860:      6.4647:     -0.5787:  0/136: 669
+:S(Cc1oc(cc1)CN(C)C)CCCCCSCc1oc(cc1)CN(C)C                                                                                    :    34.33135:      6.0460:      6.1801:     -0.1341:  0/121: 664
+:S(Cc1oc(cc1)CN(C)C)CCCSCc1oc(cc1)CN(C)C                                                                                      :    31.82425:      6.4810:      6.0663:      0.4147:  0/115: 662
+:S(Cc1oc(cc1)CN(C)C)CCN\C=N\CCSCc1oc(cc1)CN(C)C                                                                               :    16.48971:      5.5230:      5.3700:      0.1530:  3/136: 656
+:S=P(N(Cc1ccccc1)C)(c1ccccc1)c1ccccc1                                                                                         :   -29.55356:      2.9210:      3.2793:     -0.3583:  9/106: 186
+:[Se]=P(N(Cc1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1                                                                               :   -44.03249:      2.2440:      2.6218:     -0.3778: 13/133: 196
+:n1c2c([C@@H]3CC(=C[C@H](C2)C3)CC)c(N)c2cccnc12                                                                               :    31.70702:      6.0680:      6.0610:      0.0070:  4/133: 565
+:o1nc(c2c1cc(NC(=O)C)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                :    94.27962:      8.5530:      8.9022:     -0.3492:  0/133: 90
+:o1nc(c2c1cc(OC)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                     :    75.82459:      8.0810:      8.0642:      0.0168:  0/118: 88
+:o1nc(c2c1cc(cc2)C(=O)N)CCC1CCN(CC1)Cc1ccccc1                                                                                 :    88.40379:      8.0560:      8.6354:     -0.5794:  0/130: 98
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CC(O)C1CC[N+](CC1)(Cc1ccccc1)C                                                                     :    51.19539:      7.3670:      6.9459:      0.4211:  0/166: 114
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(Cc1ccccc1)C                                                                        :    62.81236:      8.0970:      7.4734:      0.6236:  0/157: 112
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(Cc1oc([N+](=O)[O-])cc1)C                                                           :    75.92382:      7.4950:      8.0687:     -0.5737:  0/196: 125
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)C                                                                                   :    30.61275:      6.0460:      6.0113:      0.0347:  0/124: 128
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC                                                                                  :    30.48686:      6.5530:      6.0056:      0.5474:  0/127: 129
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)Cc1ccc(cc1)C(OC)=O                                                                  :    40.14050:      6.0000:      6.4439:     -0.4439:  0/175: 138
-:BrC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(Br)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                            :    84.56153:      8.5750:      8.4610:      0.1140: 11/229: 315
-:Brc1ccc(cc1)CN1C(=O)C2(N=C1CCCC)CCCC2                                                                                        :    38.59607:      7.1550:      6.3738:      0.7812:  6/106: 183
-:Clc1c2N=C3N(CCCCC3)Cc2ccc1                                                                                                   :    31.30526:      5.8200:      6.0427:     -0.2227:  5/ 73: 13
-:Clc1cc(ccc1Cl)\C=C\1/Oc2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C/1=O                                                    :    68.83939:      8.0970:      7.7471:      0.3499: 12/211: 268
-:Clc1cc2CN3C(=Nc2cc1)CCCCC3                                                                                                   :    29.60085:      6.3000:      5.9653:      0.3347:  5/ 73: 15
-:Clc1cc2c(cc1)c(NCCN)c1CCCCc1c2                                                                                               :    49.80694:      7.6680:      6.8828:      0.7852:  1/ 85: 173
-:Clc1cc2nc3c(C4CC(=CC(C4)C3)C)c(NCC[N-][NH+]=N)c2cc1                                                                          :    68.20716:      8.0610:      7.7184:      0.3426: 16/148: 579
-:Clc1cc2nc3c(CCCC3)c(NCCCCCCC(=O)NCCc3c4c([nH]c3)cccc4)c2cc1                                                                  :   110.38035:     10.0000:      9.6333:      0.3667: 11/172: 221
-:Clc1cc2nc3c(CCCC3)c(NCCCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                   :    85.56855:      7.9550:      8.5067:     -0.5517: 21/217: 343
-:Clc1cc2nc3c(CCCC3)c(NCCCNCCCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                                :    95.61484:      8.8120:      8.9629:     -0.1509: 18/178: 154
-:Clc1ccc(cc1)-c1nc2c(cc(cc2)C(=O)NCCCCCCCCNc2c3CCCCc3nc3c2ccc(Cl)c3)c2OCCCc12                                                 :    96.12152:      8.1530:      8.9859:     -0.8329: 17/220: 338
-:Fc1cc2nc3c(CCCC3)c(NCCCCCCC)c2cc1                                                                                            :    53.76778:      7.3500:      7.0627:      0.2873:  3/ 97: 54
-:Fc1ccc(cc1)C(N1CCN(CC1)CCN1CCCCC1)c1ccc(F)cc1                                                                                :    49.11704:      6.8990:      6.8515:      0.0475:  7/133: 641
-:N12C(=Nc3c(C1)cccc3)CCCCC2                                                                                                   :    18.16791:      5.4200:      5.4462:     -0.0262:  6/ 76: 12
-:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccc(cc1)-c1ccccc1)CC                                                             :    37.80808:      7.1490:      6.3380:      0.8110:  5/187: 675
-:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccccc1)CC                                                                        :    45.40339:      6.9140:      6.6829:      0.2311:  0/154: 674
-:O(C(=O)N(C)C)c1c2c(CC[C@@H]2[N@@](CC#C)C)ccc1                                                                                :    10.77398:      5.1550:      5.1104:      0.0446:  2/127: 393
-:O(C(=O)N(C)C)c1cc(ccc1)CCN[C@@H](C#C)C                                                                                       :    34.12047:      6.7700:      6.1706:      0.5994:  1/109: 428
-:O(C(=O)N(C)C)c1cc(ccc1)C[C@@H](NCC#C)C                                                                                       :    18.62610:      6.2680:      5.4670:      0.8010:  0/109: 417
-:O(C(=O)N(C)C)c1cc2c(CCC[C@@H]2N)cc1                                                                                          :    24.06501:      5.8300:      5.7140:      0.1160:  0/100: 365
-:O(C(=O)N(C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                         :    37.75226:      6.6780:      6.3355:      0.3425:  0/148: 450
-:O(C(=O)N(C)c1ccccc1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                :     5.00857:      6.2600:      4.8487:      1.4113:  0/130: 404
-:O(C(=O)N(CCC)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                     :    18.79293:      5.0710:      5.4746:     -0.4036:  0/115: 376
-:O(C(=O)N(CCCCCC)C)c1cc(ccc1)C[C@H]([N@@](CC#C)C)C                                                                            :     9.16198:      5.6990:      5.0373:      0.6617:  0/142: 424
-:O(C(=O)NC)c1cc2c([N@]([C@H]3[N@@](CC[C@@]23C)C)Cc2ccccc2)cc1                                                                 :    53.92030:      6.7940:      7.0696:     -0.2756:  1/172: 527
-:O(C(=O)NCCC)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                        :    30.64380:      5.6230:      6.0127:     -0.3897:  0/106: 383
-:O(C(=O)Nc1c(cccc1CC)CC)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                               :    39.32195:      5.8240:      6.4067:     -0.5827:  0/178: 447
-:O(C(=O)Nc1ccc(cc1)C(C)C)c1cc2c(N[C@@H]3NCC[C@@]23C)cc1                                                                       :    52.77785:      6.9590:      7.0177:     -0.0587:  2/154: 477
-:O(C(=O)Nc1ccc(cc1)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                  :    39.70287:      6.8540:      6.4240:      0.4300:  0/169: 432
-:O(C(=O)Nc1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C=O)cc1                                                                   :    35.32019:      6.1080:      6.2250:     -0.1170:  0/166: 652
-:O(C(=O)Nc1ccccc1)c1cc2c(N[C@@H]3NCC[C@]23C)cc1                                                                               :    40.45585:      6.6360:      6.4582:      0.1778:  2/133: 514
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                    :    76.62595:      7.7700:      8.1006:     -0.3306:  3/169: 211
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                  :    79.13305:      8.2480:      8.2145:      0.0335:  3/175: 213
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                :    81.64015:      8.2940:      8.3283:     -0.0343:  3/181: 215
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)CN(CC)CC                                                                                      :     8.95408:      4.4340:      5.0278:     -0.5938:  0/115: 626
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@](Cc1ccccc1)CC                                                                            :    11.68799:      6.2440:      5.1520:      1.0920:  0/145: 627
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@](Cc1ccccc1)CCO                                                                           :    11.12679:      5.8510:      5.1265:      0.7245:  0/148: 635
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@]1CCc2c(C1)cccc2                                                                          :    11.10388:      4.2680:      5.1254:     -0.8574:  2/151: 631
-:O(C)c1cc2CC(Cc2cc1OC)CC1CCN(CC1)CCNc1c2CCCCc2cc2c1cccc2                                                                      :    87.14761:      8.2900:      8.5784:     -0.2884:  1/163: 157
-:O(C)c1cc2c(CC\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                                    :    20.90428:      5.2690:      5.5704:     -0.3014:  5/166: 620
-:O(C)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                                     :    18.34146:      6.2010:      5.4541:      0.7469:  4/163: 604
-:O(C)c1ccccc1CC[N@@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@](CCc2ccccc2OC)CC)=CC1=O)CC                                                  :    63.22834:      7.7620:      7.4923:      0.2697:  0/220: 312
-:O(C)c1ccccc1CN(C(C)C)CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OC)C(C)C)C)C                                                 :    60.78989:      7.1400:      7.3816:     -0.2416:  0/226: 80
-:O(C)c1ccccc1C[N@@](CCCCCC(=O)N1CCN(CC1)C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)CC                                                     :    66.89598:      7.5900:      7.6588:     -0.0688:  1/208: 288
-:O(C)c1ccccc1C[N@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)C)=CC1=O)C                                                      :    75.98721:      7.1090:      8.0716:     -0.9626:  0/208: 323
-:O(C)c1ccccc1C[N@](CCCCCCNC=1C(=O)C(C)=C(NCCCCCC[N@@](Cc2ccccc2OC)CC)C(=O)C=1C)CC                                             :    68.98723:      8.0220:      7.7538:      0.2682:  0/235: 316
-:O(CC)c1cc(ccc1O)\C=N\[C@@]1/2CC(=C[C@@H](CC=3NC(=O)C=CC1=3)\C\2=C/C)C                                                        :    59.31224:      7.6020:      7.3145:      0.2875:  2/199: 585
-:O(CCC)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1OCCC)(CC)C)C)C)(CC)C                                       :    61.66205:      7.7600:      7.4212:      0.3388:  0/256: 76
-:O(CCCCCCCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                        :    30.60047:      6.2920:      6.0107:      0.2813:  4/202: 615
-:O(CCCCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                           :    26.83982:      6.0510:      5.8400:      0.2110:  4/193: 612
-:O(CCCCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                         :    22.65334:      5.4030:      5.6499:     -0.2469:  3/199: 611
-:O(CCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                             :    24.33272:      5.8150:      5.7261:      0.0889:  4/187: 608
-:O(CC[N+](CC)(CC)CC)c1cc(OCC[N+](CC)(CC)CC)c(OCC[N+](CC)(CC)CC)cc1C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                      :    74.89039:      7.6350:      8.0218:     -0.3868:  3/307: 560
-:O1C=CC(=O)c2c1cc(OCCC[N@](Cc1cc(OC(=O)NCCCCCCC)ccc1)C)cc2                                                                    :    65.88848:      7.6780:      7.6131:      0.0649:  0/169: 542
-:O1CCN(CC1)CCCCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                          :    56.49044:      7.3980:      7.1863:      0.2117:  2/193: 697
-:O1CCN(CC1)CCCCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                   :    61.39155:      7.5620:      7.4089:      0.1531:  3/217: 284
-:O1CCN(CC1)CCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                                   :    45.20849:      6.1550:      6.6740:     -0.5190:  2/166: 688
-:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1C(C)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](O)[C@H]([C@@H](NC)C)[C@]2(CC1=O)C)C)C                 :    47.26768:      6.2870:      6.7675:     -0.4805:  4/304: 718
-:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1[C@H](CC)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](O)[C@H]([C@@H](N(C)C)C)[C@]2(CC1=O)C)C)C         :    33.73928:      6.5770:      6.1532:      0.4238:  5/328: 716
-:O1C\C(=C/c2cc(OC)c(OC)c(OC)c2)\C(=O)c2c1cc(OCCCCCCC[N@](Cc1cc(OC(=O)NC)ccc1)C)cc2                                            :    70.94071:      8.0080:      7.8425:      0.1655:  2/241: 271
-:O1[C@@H]2N(c3c(cc(OC(=O)NCC)cc3)[C@@]2(CC1)C)C                                                                               :    54.92170:      7.0860:      7.1151:     -0.0291:  0/130: 456
-:O1[C@@H]2Oc3c(cc(OC(=O)NCC)cc3)[C@@]2(CC1)C                                                                                  :    54.72674:      7.0000:      7.1062:     -0.1062:  2/121: 460
-:O1[C@H]2N(c3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@]2(CC1)C)C                                                                          :    56.97653:      6.8480:      7.2084:     -0.3604:  2/151: 458
-:O1[C@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@]2(CC1)C                                                                             :    56.78157:      7.4440:      7.1995:      0.2445:  4/142: 463
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc(N)cc2                                                                         :    48.59497:      6.5510:      6.8278:     -0.2768:  0/151: 503
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc(OC)cc2                                                                        :    43.56971:      6.7880:      6.5996:      0.1884:  0/154: 493
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc([N+](=O)[O-])cc2                                                              :    37.81741:      6.8300:      6.3384:      0.4916:  0/184: 502
-:O1c2c(ccc(OCC#CC[N@@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)c2c1cccc2                                                                :    33.82540:      6.6780:      6.1572:      0.5208:  0/178: 280
-:O1c2c(ccc(OCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)c2c1cccc2                                                                  :    68.26267:      7.4320:      7.7209:     -0.2889:  0/175: 258
-:O1c2c(ccc(OCCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)c2)C(=O)c2c1cccc2                                                            :    74.33513:      7.0000:      7.9966:     -0.9966:  0/193: 529
-:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NC)ccc3)CCC)c2)C(=O)c2c1cccc2                                                                :    57.33188:      8.3980:      7.2245:      1.1735:  0/178: 552
-:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCCC)ccc3)C)c2)C(=O)c2cccnc12                                                                :    61.11630:      8.0510:      7.3964:      0.6546:  1/181: 536
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc(ccc2)C)C)C1=O                                                                   :    41.30403:      6.9140:      6.4967:      0.4173:  0/169: 498
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2C)C)C1=O                                                                     :    40.68582:      6.4370:      6.4687:     -0.0317:  0/163: 497
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2[N+](=O)[O-])C)C1=O                                                          :    31.07006:      6.0060:      6.0320:     -0.0260:  2/196: 494
-:O1c2cc(OC)ccc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2)C)C1=O                                                                          :    27.94308:      6.0500:      5.8901:      0.1599:  0/148: 491
-:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NCCCC)ccc3)C)ccc2C=CC1=O                                                                         :    75.01367:      7.8540:      8.0274:     -0.1734:  0/154: 540
-:O=C(CCC1CC[N+](CC1)(Cc1ccccc1)C)c1cc2c(cc(cc2)C)cc1                                                                          :    54.31442:      7.3010:      7.0875:      0.2135:  0/151: 148
-:O=C(CCC1CC[N+](CC1)(Cc1ccccc1)C)c1nn(cc1)-c1ccccc1                                                                           :    48.45312:      7.6580:      6.8214:      0.8366:  9/148: 150
-:O=C(N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1)(CC)C)C)C)CCCCC[N+](Cc1ccccc1)(CC)C                                                 :    73.99041:      7.4300:      7.9810:     -0.5510:  0/226: 72
-:O\1c2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1cc2c(cc1)cccc2                                                :    82.98375:      8.6800:      8.3893:      0.2907:  6/229: 265
-:O\1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1c2c(ccc1)cccc2                                                    :    78.60780:      8.1640:      8.1906:     -0.0266:  6/217: 261
-:O\1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1cc(OC)c(OC)c(OC)c1                                                :    92.80916:      8.5240:      8.8355:     -0.3115:  6/229: 260
-:S(Cc1ccc(cc1)-c1ccc(cc1)CSCc1oc(cc1)CN(C)C)Cc1oc(cc1)CN(C)C                                                                  :    34.87946:      6.7450:      6.2050:      0.5400:  6/175: 673
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCCCSCc1oc(cc1)CN(C)C                                                                                :    39.34555:      6.3370:      6.4078:     -0.0708:  0/133: 668
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCCSCc1oc(cc1)CN(C)C                                                                                 :    38.09200:      6.3280:      6.3509:     -0.0229:  0/130: 667
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCSCc1oc(cc1)CN(C)C                                                                                  :    36.83845:      6.2150:      6.2940:     -0.0790:  0/127: 666
-:S(Cc1oc(cc1)CN(C)C)CCCCCCSCc1oc(cc1)CN(C)C                                                                                   :    35.58490:      6.1310:      6.2371:     -0.1061:  0/124: 665
-:S(Cc1oc(cc1)CN(C)C)CCN/C(/[N+](=O)[O-])=C/NCCSCc1oc(cc1)CN(C)C                                                               :    48.88473:      7.1310:      6.8410:      0.2900: 10/184: 654
-:S(Cc1oc(cc1)CN(C)C)CCSCc1oc(cc1)CN(C)C                                                                                       :    30.57070:      6.3010:      6.0094:      0.2916:  0/112: 661
-:[Se]=P(N(Cc1ccccc1)CC)(c1ccccc1)c1ccccc1                                                                                     :   -41.74426:      2.1800:      2.7257:     -0.5457: 13/115: 195
-:n1c2c(CCCC2)c(N)c2c1cccc2                                                                                                    :    35.00164:      6.8330:      6.2106:      0.6224:  3/ 73: 43
-:n1c2c(CCCC2)c(NCCCCCCC)c2cc(ccc12)C                                                                                          :    47.11105:      6.4100:      6.7604:     -0.3504:  5/103: 49
-:n1c2c([C@@H]3CC(=C[C@H](C2)C3)C)c(N)c2cccnc12                                                                                :    34.39787:      6.0920:      6.1832:     -0.0912:  4/130: 564
-:o1nc(c2c1c(OC)ccc2)CCC1CCN(CC1)Cc1ccccc1                                                                                     :    71.95543:      8.1490:      7.8886:      0.2604:  0/118: 89
-:o1nc(c2c1cc(O)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                      :    71.95545:      7.5850:      7.8886:     -0.3036:  0/115: 95
-:o1nc(c2cc(C)c(cc12)C)CCC1CCN(CC1)Cc1ccccc1                                                                                   :    69.39123:      8.2370:      7.7721:      0.4649:  3/124: 86
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CC(OC)C1CC[N+](CC1)(Cc1ccccc1)C                                                                    :    53.62290:      6.9210:      7.0561:     -0.1351:  0/169: 116
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC1CC1                                                                              :    55.16085:      6.9590:      7.1260:     -0.1670:  0/139: 132
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC1CCC1                                                                             :    56.41440:      7.3980:      7.1829:      0.2151:  0/142: 133
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC=C                                                                                :    30.17605:      6.2680:      5.9915:      0.2765:  0/133: 130
#:Brc1cc(ccc1)C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                              :   -25.72221:      3.9390:      3.4532:      0.4858:  5/136: 200
#:Brc1cc2onc(c2cc1)CCC1CCN(CC1)Cc1ccccc1                                                                                       :    42.11630:      7.3010:      6.5336:      0.7674:  9/109: 96
#:Brc1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                                :   -32.15875:      3.1610:      3.1610:      0.0000:  5/130: 199
#:ClC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(Cl)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                            :    85.06538:      8.5160:      8.4838:      0.0322:  7/229: 314
#:Clc1c2CN3C(=Nc2ccc1)CCCCC3                                                                                                   :    30.23911:      5.7700:      5.9943:     -0.2243:  5/ 73: 16
#:Clc1c2c(nc3c(CCCC3)c2NCCCCCC(=O)NCCc2c3c([nH]c2)cccc3)ccc1                                                                   :   100.02844:      9.0600:      9.1633:     -0.1033:  9/169: 222
#:Clc1c2nc3c(CCCC3)c(N)c2ccc1                                                                                                  :    39.53519:      7.1600:      6.4164:      0.7436:  1/ 76: 17
#:Clc1cc2c(cc1)c(NCCCN1CCC(CC1)CC1Cc3cc(OC)c(OC)cc3C1)c1CCCCc1c2                                                               :    83.82443:      8.9750:      8.4275:      0.5475:  4/181: 163
#:Clc1cc2nc3c(C4CC(=CC(C4)C3)CC)c(NCC[N-][NH+]=N)c2cc1                                                                         :    65.51631:      7.8630:      7.5962:      0.2668: 16/151: 580
#:Clc1cc2nc3c(CCCC3)c(NCCCCCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                 :    88.07565:      7.8540:      8.6205:     -0.7665: 21/223: 345
#:Clc1cc2nc3c(CCCC3)c(NCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                     :    83.06145:      7.7800:      8.3929:     -0.6129: 21/211: 341
#:Clc1cc2nc3c(CCCC3)c(NCCCNCCCCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                               :    96.86840:      8.5900:      9.0198:     -0.4298: 18/181: 153
#:Clc1cc2nc3c(CCCC3)c(NNC(=O)CCCCCNC(=O)c3cc(OCC[N+](CC)(CC)CC)c(OCC[N+](CC)(CC)CC)cc3OCC[N+](CC)(CC)CC)c2cc1                  :    77.14097:      8.1840:      8.1240:      0.0600:  7/316: 561
#:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)CC)c(N)c2cc1                                                                             :    51.11276:      7.6400:      6.9421:      0.6979:  0/136: 8
#:Clc1ccc(cc1)-c1nc2c(cc(cc2)C(=O)NCCCCCCCNc2c3CCCCc3nc3c2ccc(Cl)c3)c2OCCCc12                                                  :    94.86797:      7.7380:      8.9290:     -1.1910: 17/217: 337
#:Clc1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                                :   -31.03608:      3.1610:      3.2120:     -0.0510:  2/130: 202
#:FC(F)(F)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1C(F)(F)F)(CC)C)C)C)(CC)C                                 :    65.47658:      7.9300:      7.5944:      0.3356: 17/274: 74
#:FC(F)(F)c1ccccc1[C@@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                   :    55.37184:      6.6460:      7.1355:     -0.4895:  9/169: 679
#:Fc1cc2nc3c(CCCC3)c(N)c2cc1                                                                                                   :    40.08658:      7.0600:      6.4415:      0.6185:  3/ 76: 25
#:Fc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)CC)c(N)c2cc1                                                                              :    50.11213:      6.9700:      6.8967:      0.0733:  3/136: 4
#:O(C(=O)N(C)C)c1c2c(CC[C@@H]2N)ccc1                                                                                           :    23.44971:      6.3370:      5.6860:      0.6510:  0/ 97: 362
#:O(C(=O)N(C)C)c1c2c(CC[C@@H]2NCC#C)ccc1                                                                                       :    20.86849:      5.6020:      5.5688:      0.0332:  0/109: 391
#:O(C(=O)N(C)C)c1cc(ccc1)CCN                                                                                                   :    15.86880:      6.6380:      5.3418:      1.2962:  0/ 76: 405
#:O(C(=O)N(C)C)c1cc(ccc1)CC[N@@](CC#C)C                                                                                        :     7.00568:      6.0710:      4.9393:      1.1317:  0/106: 414
#:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2N(C)C)cc1                                                                                       :    21.06490:      5.6680:      5.5777:      0.0903:  0/109: 402
#:O(C(=O)N(C)C1CCCCC1)c1cc(ccc1)C[C@@H]([N@@](CC#C)C)C                                                                         :    19.76993:      5.2010:      5.5189:     -0.3179:  0/148: 427
#:O(C(=O)N(C)C1CCCCC1)c1cc2c(CC[C@@H]2N)cc1                                                                                    :    36.36569:      5.4020:      6.2725:     -0.8705:  0/118: 354
#:O(C(=O)N(C)c1ccc(OC)cc1)c1cc2c(CC[C@@H]2N)cc1                                                                                :    16.20263:      6.5230:      5.3570:      1.1660:  0/130: 355
#:O(C(=O)N(C)c1ccc(OC)cc1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                            :    13.62141:      6.0660:      5.2397:      0.8263:  0/142: 381
#:O(C(=O)N(C)c1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                  :    22.53059:      6.1610:      5.6443:      0.5167:  0/169: 451
#:O(C(=O)N(CC)C1CCCCC1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                               :    31.09361:      4.7470:      6.0331:     -1.2861:  0/133: 385
#:O(C(=O)N(CCC)C)c1cc2c(CC[C@H]2NCC#C)cc1                                                                                      :    19.41587:      4.9670:      5.5029:     -0.5359:  0/115: 375
#:O(C(=O)N(CCCCCC)C)c1cc2c(CC[C@@H]2N)cc1                                                                                      :    25.13481:      6.2760:      5.7625:      0.5135:  0/112: 353
#:O(C(=O)N(Cc1ccccc1)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                               :    19.32861:      5.7500:      5.4989:      0.2511:  0/133: 386
#:O(C(=O)NC)c1cc2c(N[C@H]3[N@@](CC[C@@]23C)C)cc1                                                                               :    55.51788:      7.2460:      7.1422:      0.1038:  1/130: 524
#:O(C(=O)Nc1ccc(cc1)C(C)C)c1cc2c(N([C@@H]3NCC[C@@]23C)C)cc1                                                                    :    44.36754:      6.4890:      6.6359:     -0.1469:  1/163: 474
#:O(C(=O)Nc1ccccc1)c1cc2c(N(C3N(CC[C@@]23C)C)Cc2ccccc2)cc1                                                                     :    20.19747:      6.6100:      5.5383:      1.0717:  3/163: 649
#:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                 :    80.38660:      8.2810:      8.2714:      0.0096:  3/178: 214
#:O(C)c1c(OC)cc(cc1OC)C(=O)NNc1c2CCCCc2nc2c1cccc2                                                                              :    49.99951:      6.4130:      6.8916:     -0.4786:  3/139: 205
#:O(C)c1c2c(nc3c(CCCC3)c2N)ccc1                                                                                                :    39.85286:      6.2100:      6.4309:     -0.2209:  0/ 85: 29
#:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)CN(Cc1cc([NH+](O)[O-])ccc1)C                                                                  :     2.36197:      5.3700:      4.7285:      0.6415:  5/175: 632
#:O(C)c1cc2c(CC(CC3CCN(CC3)CCNc3c4CCCCc4cc4c3cccc4)C2=O)cc1OC                                                                  :    98.24330:      8.3940:      9.0822:     -0.6882:  9/175: 159
#:O(C)c1cc2c(CC(CCC3CC[N+](CC3)(Cc3ccccc3)C)C2=O)cc1OC                                                                         :    58.67959:      6.6020:      7.2857:     -0.6837:  3/154: 151
#:O(C)c1ccc(cc1)\C=N\[C@@]1/2CC(=C[C@@H](CC=3NC(=O)C=CC1=3)\C\2=C/C)C                                                          :    59.36592:      7.5090:      7.3169:      0.1921:  0/193: 584
#:O(C)c1ccccc1CN(CCCCCC(=O)N(C(C)C)CCCCCCCCN(C(C)C)C(=O)CCCCCN(Cc1ccccc1OC)CC)CC                                               :    57.97315:      7.7400:      7.2537:      0.4863:  0/232: 71
#:O(C)c1ccccc1C[N+](CCCCCCOCCCCCCCCOCCCCCC[N+](Cc1ccccc1OC)(CC)C)(CC)C                                                         :    39.76883:      7.1100:      6.4270:      0.6830:  2/202: 82
#:O(C)c1ccccc1C[N@@](CCCCCC(=O)N1Cc2c3c(C1)ccc1CN(Cc(c13)cc2)C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)CC                                 :    66.50110:      8.3160:      7.6409:      0.6751:  7/268: 292
#:O(C)c1ccccc1C[N@@](CCCCCCCNC1=CC(=O)C(NCCCCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                 :    67.43763:      8.1080:      7.6834:      0.4246:  0/220: 311
#:O(C)c1ccccc1C[N@@](CCCCCCN1CCN(CCCCCC[N@@](Cc2ccccc2OC)CC)C1=O)CC                                                            :    73.30137:      7.1400:      7.9497:     -0.8097:  0/187: 296
#:O(C)c1ccccc1C[N@@](CCCCNC1=CC(=O)C(NCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                       :    59.91632:      7.8660:      7.3419:      0.5241:  0/202: 309
#:O(C)c1ccccc1C[N@](CCCCCCNc1ccc(NCCCCCC[N@@](Cc2ccccc2OC)CC)cc1)CC                                                            :    61.33610:      7.3720:      7.4064:     -0.0344:  2/190: 318
#:O(C)c1ccccc1C[N@](CCCCCNC1=CC(=O)C(NCCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                      :    70.66336:      8.6270:      7.8299:      0.7971:  0/208: 310
#:O(C)c1ccccc1C[N@](CCCNC1=CC(=O)C(NCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                          :    65.64916:      8.6480:      7.6022:      1.0458:  0/196: 320
#:O(CCC[N@](Cc1cc(OC(=O)NC)ccc1)C)c1ccccc1                                                                                     :    35.08414:      7.0990:      6.2143:      0.8847:  0/118: 277
#:O(CC[N+](CC)(CC)CC)c1cc(cc(OCC[N+](CC)(CC)CC)c1)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                       :    70.11844:      7.8010:      7.8051:     -0.0041:  3/256: 558
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1cc(ccc1)C[N@@](Cc1ccccc1)C                                                                    :    14.79979:      5.6950:      5.2933:      0.4017:  3/166: 506
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1cc(ccc1)C[N@@](Cc1ccccc1)CC                                                                   :    14.67389:      5.7990:      5.2875:      0.5115:  3/169: 507
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                                    :    14.79979:      5.9100:      5.2933:      0.6167:  3/166: 505
#:O1CCN(CC1)CCCCCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                         :    57.74399:      7.1550:      7.2432:     -0.0882:  2/196: 698
#:O1CCN(CC1)CCCCCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                  :    62.64510:      7.5330:      7.4658:      0.0672:  3/220: 285
#:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1C(C)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](O)[C@H]([C@@H](N(C)C)C)[C@]2(CC1=O)C)C)C              :    37.91237:      6.5240:      6.3427:      0.1813:  4/313: 713
#:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1C(C)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](OC(=O)C(C)(C)C)[C@H]([C@@H](N(C)C)C)[C@]2(CC1=O)C)C)C~:    41.25044:      6.0760:      6.4943:     -0.4183:  4/352: 717
#:O1Cc2c3c(nccc3cc(OC)c2OC)[C@@]1(OC)CC=C                                                                                      :    21.90332:      4.0000:      5.6158:     -1.6158:  5/112: 701
#:O1[C@H]2N(c3c(cc(OC(=O)NC)cc3)[C@]2(CC1)C)C                                                                                  :    51.61543:      7.2520:      6.9650:      0.2870:  0/127: 455
#:O1[C@H]2Oc3c(cc(OC(=O)NCC)cc3)[C@]2(CC1)C                                                                                    :    51.22517:      6.3130:      6.9472:     -0.6342:  2/121: 461
#:O1[C@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@](C2)(C1)C                                                                           :    56.05275:      7.4200:      7.1664:      0.2536:  5/148: 469
#:O1c2c([C@H]3[N@@](CC[C@H]3C1)C)cccc2OC(=O)NCC                                                                                :    49.20351:      6.3770:      6.8554:     -0.4784:  2/130: 600
#:O1c2c(cc(OC)c(OC)c2)C(=O)C=C1c1cc(ccc1)C[N@@](Cc1ccccc1)C                                                                    :    17.88574:      5.6440:      5.4334:      0.2106:  1/166: 508
#:O1c2c(cc(OC)c(OC)c2)C(=O)c2c1cc(OCCCCCCC[N@@](Cc1ccccc1)C)cc2                                                                :    39.78038:      5.6350:      6.4276:     -0.7926:  0/178: 240
#:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3OC)CC)c2)C(=O)c2c1cccc2                                                                     :    26.91767:      5.5020:      5.8435:     -0.3415:  3/163: 251
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)C(C)C)c2)C(=O)c2c1cccc2                                                           :    60.71361:      7.0000:      7.3781:     -0.3781:  0/193: 554
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)CC)c2)C(=O)c2c1cccc2                                                              :    58.39014:      8.0660:      7.2726:      0.7934:  0/184: 548
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)CCC)c2)C(=O)c2c1cccc2                                                             :    59.64369:      7.1550:      7.3295:     -0.1745:  0/187: 549
#:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCC)ccc3)C)c2)C(=O)c2c1cccc2                                                                  :    66.81383:      7.8860:      7.6551:      0.2309:  0/175: 531
#:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCC)ccc3)C)c2)C(=O)c2c1cccc2                                                                 :    68.06738:      7.5530:      7.7120:     -0.1590:  0/178: 532
#:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc([N+](=O)[O-])ccc2)C)C1=O                                                        :    38.54907:      6.4340:      6.3716:      0.0624:  0/202: 495
#:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccc(cc2)C)C)C1=O                                                                   :    41.30403:      6.5090:      6.4967:      0.0123:  0/169: 486
#:O1c2cc(OC)ccc2C=C(c2cc(ccc2)C[N@@](Cc2ccccc2)C)C1=O                                                                          :    27.94308:      5.6400:      5.8901:     -0.2501:  0/148: 490
#:O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=NC12CCCC2)CCCC                                                                              :    41.47174:      6.8680:      6.5044:      0.3636:  5/139: 176
#:O=C1N(Cc2ccc(cc2)-c2ccccc2C#N)C(=NC12CCCC2)CCCC                                                                              :    33.01231:      7.0840:      6.1202:      0.9638: 15/139: 174
#:O=C1NC2=C(C=C1)[C@@]/1(\N=C\c3ccc(N(C)C)cc3)CC(=C[C@@H](C2)\C\1=C/C)C                                                        :    73.26811:      7.5090:      7.9482:     -0.4392:  0/199: 582
#:S(=O)(=O)(Nc1cc2onc(c2cc1)CCC1CCN(CC1)Cc1ccccc1)c1ccccc1                                                                     :    42.90063:      7.8540:      6.5692:      1.2848: 11/166: 92
#:S(Cc1oc(cc1)CN(C)C)CCCCSCc1oc(cc1)CN(C)C                                                                                     :    33.07780:      6.6780:      6.1232:      0.5548:  0/118: 663
#:S(Cc1oc(cc1)CN(C)C)CCNc1cc(NCCSCc2oc(cc2)CN(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]                                               :    51.39071:      7.5530:      6.9548:      0.5982:  6/232: 659
#:S1SCCC1CCCCC(=O)NCCCCCCNc1c2CCCCc2nc2c1cccc2                                                                                 :    71.76006:      7.5210:      7.8797:     -0.3587:  6/130: 169
#:S1SCCC1CCCCC(=O)NCCCCCNc1c2CCCCc2nc2c1cccc2                                                                                  :    70.50651:      7.4160:      7.8228:     -0.4068:  6/127: 168
#:S1SCCC1CCCCC(=O)NCCNc1c2CCCCc2nc2c1cccc2                                                                                     :    66.74586:      7.0130:      7.6520:     -0.6390:  6/118: 165
#:S=P(NCc1ccccc1)(c1ccccc1)c1ccccc1                                                                                            :   -18.58347:      4.0000:      3.7774:      0.2226:  9/ 97: 187
#:n1c2c(CCCC2)c(N)c2CCCCc12                                                                                                    :    52.26042:      6.4400:      6.9942:     -0.5542:  4/ 73: 42
#:n1c2c(CCCC2)c(N)c2c1cc(cc2)C                                                                                                 :    39.99442:      7.0000:      6.4373:      0.5627:  3/ 82: 21
#:n1c2c(CCCC2)c(NCCCCCCC)c2c1cc(cc2)C                                                                                          :    53.67561:      6.8900:      7.0585:     -0.1685:  3/103: 50
#:n1c2c([C@@H]3CC(=C[C@H](C2)C3)CC)c(N)c2c1cncc2                                                                               :    38.27265:      6.1780:      6.3591:     -0.1811:  3/133: 566
#:o1nc(c2c1cc1CC(=O)Nc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   101.70257:      9.0220:      9.2393:     -0.2173:  0/133: 109
#:o1nc(c2c1cc1NC(=O)CCc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                               :   100.89913:      9.2440:      9.2028:      0.0412:  1/136: 110
#:o1nc(c2c1cc1NC(=O)Cc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   106.27091:      9.4810:      9.4467:      0.0343:  1/133: 107
#:o1nc(c2cc(ccc12)C)CCC1CCN(CC1)Cc1ccccc1                                                                                      :    62.32661:      8.1080:      7.4513:      0.6567:  3/115: 85
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(CC(OC(C)(C)C)=O)C                                                                  :    62.48416:      7.1020:      7.4585:     -0.3565:  0/175: 127
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(CCOc1ccccc1)C                                                                      :    50.00747:      6.4090:      6.8919:     -0.4829:  1/163: 123
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCCCC1CC[N+](CC1)(Cc1ccccc1)C                                                                      :    65.31946:      6.9590:      7.5872:     -0.6282:  0/163: 113
#:s1c2cc(OC)c(OC)cc2cc1C(=O)C=C1CC[N+](CC1)(Cc1ccccc1)C                                                                        :    57.62476:      6.2840:      7.2378:     -0.9538:  0/157: 118
#:s1nc(c2c1cccc2)CCC1CCN(CC1)Cc1ccccc1                                                                                         :    45.51638:      7.0040:      6.6880:      0.3160:  2/106: 103
