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=2
The number of active SMILES attributes (ASA) =379

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%) =89

Split Quality (TRN,TST) = 22,7568

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   4.65131 c1=   0.03499
InvTraining set: c0=   4.88909 c1=   0.03252
Calibration set: c0=   4.93097 c1=   0.03142

Slope and intesept calculated with subtraining set give the model:

Endpoint =   4.6513131 ( 0.0082557) +    0.0349931 ( 0.0001178) * DCW(2,35)

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
                                 :  0.8989:  0.8658:  0.7885
                                1:  0.0003:  0.0230:  0.0085
                                2:  0.0074:  0.0207:  0.0139
                                3:  0.0145:  0.0000:  0.0050
                                4:  0.0007:  0.0209:  0.0001
                                5:  0.0036:  0.0000:  0.0017
                                6:  0.0332:  0.0039:  0.0119
                                7:  0.0002:  0.0111:  0.0396
                                8:  0.0000:  0.0001:  0.0081
                                9:  0.0200:  0.0077:  0.0046
                               10:  0.0080:  0.0336:  0.0028
Rr2, i.e. average randomized R   :  0.0088:  0.0121:  0.0096
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.8945:  0.8597:  0.7837:

 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          =    0.7885
r02         =    0.7759
rr02        =    0.7768
(r2-r02)/r2 =    0.0160 should be < 0.1 [1]
(r2-rr02)/r2=    0.0148 should be < 0.1 [1]
k           =    0.9876 should be 0.85 <  k < 1.15 [1]
kk          =    1.0054 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7000 should be > 0.5 [2]

n           =     101
r2          =    0.7885
r02         =    0.7768
rr02        =    0.7759
(r2-r02)/r2 =    0.0148 should be < 0.1 [1]
(r2-rr02)/r2=    0.0160 should be < 0.1 [1]
k           =    1.0054 should be 0.85 <  k < 1.15 [1]
kk          =    0.9876 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.7032 should be > 0.5 [2]

Average Rm2 = 0.7016 should be larger 0.5 [3]
Delta Rm2 = 0.0033 should be lower 0.2 [3]

        :  n :  R2   :  CCC  :  IIC  :  Q2   :     s  :    MAE :  F     
Training: 103: 0.8989: 0.9468: 0.9299: 0.8949:   0.416:   0.341:      898
InvTrain: 101: 0.8658: 0.9277: 0.7641: 0.8595:   0.420:   0.325:      639
Calib   : 101: 0.7885: 0.8869: 0.8880: 0.7788:   0.589:   0.471:      369

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                                                                                      :    67.67747:      7.0700:      7.0196:      0.0504:  2/109: 34
+:Clc1cc(cc(Cl)c1)\C=C\1/Oc2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C/1=O                                                  :    72.70909:      7.3510:      7.1956:      0.1554:  7/217: 269
+:Clc1cc2c(nc3c(CCCC3)c2N)cc1                                                                                                  :    59.96363:      6.2600:      6.7496:     -0.4896:  0/ 76: 19
+:Clc1cc2c(nc3c([C@H]4CC(=C[C@@H](C3)C4)CC)c2N)cc1                                                                             :    64.45137:      6.3720:      6.9067:     -0.5347:  0/136: 10
+:Clc1cc2nc3c(CCCC3)c(NCCCNCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                                  :   119.85947:      8.6680:      8.8456:     -0.1776: 14/172: 156
+:Clc1cc2nc3c(CCCC3)c(NCc3ccccc3)c2cc1                                                                                         :    69.99912:      6.7700:      7.1008:     -0.3308:  0/103: 46
+:Clc1cc2nc3c(CCCC3)c(NNC(=O)CCCCCNC(=O)c3cc(OCC[N+](CC)(CC)CC)cc(OCC[N+](CC)(CC)CC)c3)c2cc1                                   :    97.17483:      8.1710:      8.0518:      0.1192:  2/265: 559
+:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)C)c(N)c2cc1                                                                              :    71.63895:      6.9100:      7.1582:     -0.2482:  0/133: 2
+:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)C)c(NCCCl)c2cc1                                                                          :    67.88387:      7.3640:      7.0268:      0.3372:  3/142: 578
+:FC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(F)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                              :   119.15730:      8.2870:      8.8210:     -0.5340:  4/229: 313
+:Fc1c2c(nc3c(CCCC3)c2N)ccc1                                                                                                   :    58.40699:      7.1100:      6.6952:      0.4148:  1/ 76: 26
+:Fc1ccc(cc1)C(N1CCN(CC1)CCN1CCOCC1)c1ccc(F)cc1                                                                                :    62.39952:      6.5460:      6.8349:     -0.2889:  2/133: 640
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1cc([N+](=O)[O-])ccc1)CC                                                          :    60.87286:      6.7190:      6.7814:     -0.0624:  0/196: 681
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccc([N+](=O)[O-])cc1)CC                                                          :    60.87286:      6.5100:      6.7814:     -0.2714:  0/196: 682
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1cccnc1)CC                                                                        :    55.07132:      6.8010:      6.5784:      0.2226:  0/154: 676
+:O(C(=O)C=1[C@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccccc1[N+](=O)[O-])CC                                                             :    57.63184:      6.4710:      6.6680:     -0.1970:  1/190: 680
+:O(C(=O)N(C)C)c1c2c(CC[C@@H]2NC)ccc1                                                                                          :    30.66557:      6.2920:      5.7244:      0.5676:  0/100: 364
+:O(C(=O)N(C)C)c1cc(ccc1)CCNC                                                                                                  :    21.78338:      6.5530:      5.4136:      1.1394:  0/ 79: 408
+:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                       :    25.78869:      5.6480:      5.5537:      0.0943:  0/109: 370
+:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2[N@@](CC#C)CC)cc1                                                                               :     6.30233:      4.7470:      4.8719:     -0.1249:  2/130: 390
+:O(C(=O)N(C)C1CCCCC1)c1cc(ccc1)C[C@@H](NCC#C)C                                                                                :    41.95798:      5.4440:      6.1196:     -0.6756:  0/130: 420
+:O(C(=O)N(CC)C)c1c2c(ccc1)[C@@H](NCC#C)CC2                                                                                    :    28.92319:      5.6680:      5.6634:      0.0046:  0/118: 374
+:O(C(=O)N(CC)C)c1cc2c(CC[C@@H]2NCCC)cc1                                                                                       :    26.53444:      5.4440:      5.5798:     -0.1358:  0/109: 361
+:O(C(=O)N(CCC)C)c1cc(ccc1)C[C@@H]([N@@](CC#C)C)C                                                                              :     9.22168:      4.4800:      4.9740:     -0.4940:  0/133: 416
+:O(C(=O)N(CCCC)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                    :    25.71970:      5.0320:      5.5513:     -0.5193:  0/118: 379
+:O(C(=O)N(CCCC)C)c1cc2c(CC[C@H]2NCC#C)cc1                                                                                     :    27.97359:      4.9360:      5.6302:     -0.6942:  0/118: 378
+:O(C(=O)NC)c1c2CC[C@H]3[C@H]([N@@](CC3)C)c2ccc1                                                                               :    71.43864:      7.7620:      7.1512:      0.6108:  0/133: 597
+:O(C(=O)NCC)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                           :    56.82343:      7.0270:      6.6397:      0.3873:  0/142: 473
+:O(C(=O)NCCC)c1cc2c(CC[C@@H]2N)cc1                                                                                            :    36.09562:      5.8300:      5.9144:     -0.0844:  0/ 94: 357
+:O(C(=O)NCCCCCC)c1cc2c(C[C@H]3[N@](CC[C@@]23C)CC)cc1                                                                          :    67.06979:      7.6990:      6.9983:      0.7007:  0/148: 710
+:O(C(=O)Nc1c(cccc1C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                 :    41.84567:      6.1050:      6.1156:     -0.0106:  0/172: 440
+:O(C(=O)Nc1cc(cc(c1)C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                               :    51.53525:      7.1080:      6.4547:      0.6533:  0/178: 433
+:O(C(=O)Nc1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1C                                                                    :    42.29663:      6.5850:      6.1314:      0.4536:  0/163: 445
+:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                   :    97.42333:      7.7400:      8.0605:     -0.3205:  1/172: 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                                                        :   100.45799:      7.0760:      8.1666:     -1.0906:  0/199: 587
+:O(C)c1cc(ccc1O)\C=N\[C@@]1/2CC(=C[C@@H](CC=3NC(=O)C=CC1=3)\C\2=C/C)C                                                         :    78.76471:      7.7960:      7.4075:      0.3885:  2/196: 581
+:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@@](CC#C)C                                                                                 :     2.05819:      4.5650:      4.7233:     -0.1583:  0/127: 630
+:O(C)c1cc2c(CC(CC3CCN(CC3)Cc3ccccc3)C2=O)cc1OC                                                                                :    71.79683:      7.6360:      7.1637:      0.4723:  2/133: 648
+:O(C)c1cc2nc3c(CCCC3)c(NCCCCCCC)c2cc1                                                                                         :    63.02352:      6.3400:      6.8567:     -0.5167:  0/106: 53
+:O(C)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                            :   -26.82207:      3.1800:      3.7127:     -0.5327:  0/145: 204
+:O(C)c1ccc(cc1)C[N@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccc(OC)cc2)CC)=CC1=O)CC                                                :    81.71148:      7.2920:      7.5107:     -0.2187:  0/226: 326
+:O(C)c1ccc(cc1)[C@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                      :    67.58959:      6.9790:      7.0165:     -0.0375:  0/163: 686
+:O(C)c1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                              :   -36.51165:      3.6020:      3.3737:      0.2283:  0/139: 203
+:O(C)c1ccccc1CN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OC)CC)C)C)CC                                                       :    76.50382:      7.7300:      7.3284:      0.4016:  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                                   :    88.49379:      8.0900:      7.7480:      0.3420:  0/268: 79
+:O(C)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1OC)(CC)C)C)C)(CC)C                                           :    85.24402:      7.9200:      7.6343:      0.2857:  0/244: 75
+:O(C)c1ccccc1C[N@@](C(C)C)CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)C(C)C)=CC1=O                                             :    85.90888:      7.8890:      7.6575:      0.2315:  0/232: 324
+:O(C)c1ccccc1C[N@@](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)C)C)CC                                               :    74.66086:      7.7930:      7.2639:      0.5291:  0/226: 286
+:O(C)c1ccccc1C[N@@](CCCCCCN1C(=O)c2c3c(ccc4c3c(cc2)C(=O)N(CCCCCC[N@@](Cc2ccccc2OC)CC)C4=O)C1=O)CC                             :   138.53049:      9.4320:      9.4989:     -0.0669:  4/280: 299
+:O(C)c1ccccc1C[N@@](CCCCCCN1CC(=O)N(CC1=O)CCCCCC[N@@](Cc1ccccc1OC)CC)CC                                                       :    87.42800:      7.7990:      7.7107:      0.0883:  0/202: 294
+:O(C)c1ccccc1C[N@@](Cc1ccc(cc1)C(=O)c1cc(OC)c(OC)cc1)C                                                                        :    25.60418:      5.4310:      5.5473:     -0.1163:  0/154: 633
+:O(C)c1ccccc1C[N@](CCC[N@](CCCNCCC[n+]1c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)C)C                                                :    57.00626:      6.0210:      6.6461:     -0.6251:  7/229: 307
+:O(C)c1ccccc1[C@@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                       :    61.26700:      6.6310:      6.7952:     -0.1642:  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                                                       :    75.95414:      7.5090:      7.3092:      0.1998:  0/202: 593
+:O(CCC)c1ccccc1CN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OCCC)CC)C)C)CC                                                   :    72.43919:      7.4700:      7.1862:      0.2838:  0/220: 68
+:O(CCCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                          :    25.37510:      5.7930:      5.5393:      0.2537:  0/196: 609
+:O(CCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                           :    23.87862:      5.5380:      5.4869:      0.0511:  0/193: 607
+:O1CCCc2c1nc1c(cccc1)c2N                                                                                                      :    41.53515:      6.5800:      6.1048:      0.4752:  0/ 67: 38
+:O1CCN(CC1)CCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                            :    68.04586:      7.2220:      7.0324:      0.1896:  1/187: 695
+:O1CCN(CC1)CCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                     :    76.47509:      7.6760:      7.3274:      0.3486:  0/211: 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           :    47.66081:      6.4550:      6.3191:      0.1359:  2/322: 715
+:O1[C@@H]2N(c3c(cc(OC(=O)NC)cc3)[C@@]2(CC1)C)C                                                                                :    69.22512:      7.5690:      7.0737:      0.4953:  0/127: 454
+:O1[C@@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@@](C2)(C1)C                                                                         :    66.75786:      7.0130:      6.9874:      0.0256:  4/148: 470
+:O1[C@H]2N(c3c(cc(OC(=O)NC)cc3)[C@@]2(CC1)C)C                                                                                 :    71.47900:      7.5690:      7.1526:      0.4164:  0/127: 453
+:O1c2c(ccc(OC)c2)C(=O)C=C1c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                                        :    16.27545:      4.0940:      5.2208:     -1.1268:  1/154: 511
+:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3)C)c2)C(=O)c2c1cccc2                                                                        :    43.89892:      5.5500:      6.1875:     -0.6375:  0/154: 231
+:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3OC)C)c2)C(=O)c2c1cccc2                                                                      :    40.82676:      5.6620:      6.0800:     -0.4180:  3/160: 242
+:O1c2c(ccc(OCCC[N@@](Cc3ccccc3)C)c2)C(=O)c2c1cccc2                                                                            :    37.91299:      5.5720:      5.9780:     -0.4060:  0/142: 227
+:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)c2)C(=O)c2cccnc12                                                             :    80.95012:      7.3770:      7.4840:     -0.1070:  0/190: 537
+:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc(OC)ccc2)C)C1=O                                                                  :    53.66533:      6.1460:      6.5292:     -0.3832:  0/172: 487
+:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@](Cc2ccccc2)C)C1=O                                                                       :    55.48859:      7.3520:      6.5930:      0.7590:  0/160: 484
+:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)ccc2C=CC1=O                                                                            :    92.76398:      8.2440:      7.8974:      0.3466:  0/145: 538
+:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)ccc2C=CC1=O                                                                      :   100.49484:      7.8860:      8.1679:     -0.2819:  0/163: 541
+:O=C(CCCNc1c2CCCCc2nc2c1cccc2)CCCNc1c2CCCCc2nc2c1cccc2                                                                        :   104.33646:      8.7380:      8.3024:      0.4356:  0/157: 302
+:O=C(c1ccc(cc1)C[N@](Cc1ccccc1)C)c1cc2c(cc1)cccc2                                                                             :     9.68737:      4.7080:      4.9903:     -0.2823:  0/142: 639
+:O=C1N(Cc2ccc(cc2)-c2ccccc2C(OC(C)(C)C)=O)C(=NC12CCCC2)CCCC                                                                   :    61.33804:      6.5710:      6.7977:     -0.2267:  8/172: 182
+:O=C1NC2=C(C=C1)[C@@]/1(\N=C\C(=C\c3ccccc3)\CCCCC)CC(=C[C@@H](C2)\C\1=C/C)C                                                   :    68.03891:      7.2920:      7.0322:      0.2598:  0/214: 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                                                    :    90.96126:      7.3980:      7.8343:     -0.4363:  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                                                           :    77.60047:      7.6200:      7.3668:      0.2532:  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                                                          :    88.89829:      7.6580:      7.7621:     -0.1041:  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     :    17.92093:      5.3600:      5.2784:      0.0816:  8/337: 720
+:O=[N+]([O-])c1cc2c(nc3c(CCCC3)c2N)cc1                                                                                        :    26.53756:      5.5200:      5.5799:     -0.0599:  0/109: 24
+:O=[N+]([O-])c1cc2c(nc3c(CCCC3)c2NCc2ccccc2)cc1                                                                               :    23.19888:      5.8000:      5.4631:      0.3369:  0/136: 47
+:O=[N+]([O-])c1cc2nc3c(CCCC3)c(NCc3ccccc3)c2cc1                                                                               :    36.57304:      5.3200:      5.9311:     -0.6111:  0/136: 48
+:O[C@@H]1c2c(nc3c(cccc3)c2N)CCC1                                                                                              :    52.60209:      6.7900:      6.4920:      0.2980:  1/ 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                                            :   126.76535:      9.2840:      9.0872:      0.1968:  3/241: 263
+:S(Cc1ccc(cc1)CSCc1oc(cc1)CN(C)C)Cc1oc(cc1)CN(C)C                                                                             :    59.34455:      6.5850:      6.7280:     -0.1430:  1/142: 672
+:S(Cc1oc(cc1)CN(C)C)CCCCCCCCCCSCc1oc(cc1)CN(C)C                                                                               :    51.79527:      5.8860:      6.4638:     -0.5778:  0/136: 669
+:S(Cc1oc(cc1)CN(C)C)CCCCCSCc1oc(cc1)CN(C)C                                                                                    :    44.31286:      6.0460:      6.2020:     -0.1560:  0/121: 664
+:S(Cc1oc(cc1)CN(C)C)CCCSCc1oc(cc1)CN(C)C                                                                                      :    41.31989:      6.4810:      6.0972:      0.3838:  0/115: 662
+:S(Cc1oc(cc1)CN(C)C)CCN\C=N\CCSCc1oc(cc1)CN(C)C                                                                               :    18.94502:      5.5230:      5.3143:      0.2087:  2/136: 656
+:S=P(N(Cc1ccccc1)C)(c1ccccc1)c1ccccc1                                                                                         :   -65.28891:      2.9210:      2.3667:      0.5543:  3/106: 186
+:[Se]=P(N(Cc1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1                                                                               :   -67.07906:      2.2440:      2.3040:     -0.0600:  5/133: 196
+:n1c2c([C@@H]3CC(=C[C@H](C2)C3)CC)c(N)c2cccnc12                                                                               :    45.96258:      6.0680:      6.2597:     -0.1917:  1/133: 565
+:o1nc(c2c1cc(NC(=O)C)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   114.96223:      8.5530:      8.6742:     -0.1212:  0/133: 90
+:o1nc(c2c1cc(OC)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                     :    97.27046:      8.0810:      8.0551:      0.0259:  0/118: 88
+:o1nc(c2c1cc(cc2)C(=O)N)CCC1CCN(CC1)Cc1ccccc1                                                                                 :   112.20409:      8.0560:      8.5777:     -0.5217:  0/130: 98
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CC(O)C1CC[N+](CC1)(Cc1ccccc1)C                                                                     :    64.48961:      7.3670:      6.9080:      0.4590:  0/166: 114
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(Cc1ccccc1)C                                                                        :    81.22638:      8.0970:      7.4937:      0.6033:  0/157: 112
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(Cc1oc([N+](=O)[O-])cc1)C                                                           :    96.51201:      7.4950:      8.0286:     -0.5336:  0/196: 125
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)C                                                                                   :    38.46271:      6.0460:      5.9972:      0.0488:  0/124: 128
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC                                                                                  :    38.15098:      6.5530:      5.9863:      0.5667:  0/127: 129
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)Cc1ccc(cc1)C(OC)=O                                                                  :    51.81376:      6.0000:      6.4644:     -0.4644:  0/175: 138
-:BrC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(Br)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                            :   107.54464:      8.5750:      8.4146:      0.1604: 11/229: 315
-:Brc1ccc(cc1)CN1C(=O)C2(N=C1CCCC)CCCC2                                                                                        :    49.20136:      7.1550:      6.3730:      0.7820:  6/106: 183
-:Clc1c2N=C3N(CCCCC3)Cc2ccc1                                                                                                   :    35.69394:      5.8200:      5.9004:     -0.0804:  4/ 73: 13
-:Clc1cc(ccc1Cl)\C=C\1/Oc2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C/1=O                                                    :    97.33527:      8.0970:      8.0574:      0.0396: 10/211: 268
-:Clc1cc2CN3C(=Nc2cc1)CCCCC3                                                                                                   :    39.50518:      6.3000:      6.0337:      0.2663:  5/ 73: 15
-:Clc1cc2c(cc1)c(NCCN)c1CCCCc1c2                                                                                               :    64.82889:      7.6680:      6.9199:      0.7481:  0/ 85: 173
-:Clc1cc2nc3c(C4CC(=CC(C4)C3)C)c(NCC[N-][NH+]=N)c2cc1                                                                          :    89.73347:      8.0610:      7.7914:      0.2696: 16/148: 579
-:Clc1cc2nc3c(CCCC3)c(NCCCCCCC(=O)NCCc3c4c([nH]c3)cccc4)c2cc1                                                                  :   143.70183:     10.0000:      9.6799:      0.3201: 10/172: 221
-:Clc1cc2nc3c(CCCC3)c(NCCCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                   :   103.79106:      7.9550:      8.2833:     -0.3283: 17/217: 343
-:Clc1cc2nc3c(CCCC3)c(NCCCNCCCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                                :   122.85243:      8.8120:      8.9503:     -0.1383: 14/178: 154
-:Clc1ccc(cc1)-c1nc2c(cc(cc2)C(=O)NCCCCCCCCNc2c3CCCCc3nc3c2ccc(Cl)c3)c2OCCCc12                                                 :   107.22860:      8.1530:      8.4036:     -0.2506: 13/220: 338
-:Fc1cc2nc3c(CCCC3)c(NCCCCCCC)c2cc1                                                                                            :    72.76456:      7.3500:      7.1976:      0.1524:  1/ 97: 54
-:Fc1ccc(cc1)C(N1CCN(CC1)CCN1CCCCC1)c1ccc(F)cc1                                                                                :    67.18823:      6.8990:      7.0024:     -0.1034:  1/133: 641
-:N12C(=Nc3c(C1)cccc3)CCCCC2                                                                                                   :    19.71407:      5.4200:      5.3412:      0.0788:  6/ 76: 12
-:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccc(cc1)-c1ccccc1)CC                                                             :    49.48181:      7.1490:      6.3828:      0.7662:  4/187: 675
-:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccccc1)CC                                                                        :    59.64616:      6.9140:      6.7385:      0.1755:  0/154: 674
-:O(C(=O)N(C)C)c1c2c(CC[C@@H]2[N@@](CC#C)C)ccc1                                                                                :    12.17840:      5.1550:      5.0775:      0.0775:  2/127: 393
-:O(C(=O)N(C)C)c1cc(ccc1)CCN[C@@H](C#C)C                                                                                       :    45.21948:      6.7700:      6.2337:      0.5363:  1/109: 428
-:O(C(=O)N(C)C)c1cc(ccc1)C[C@@H](NCC#C)C                                                                                       :    22.84894:      6.2680:      5.4509:      0.8171:  0/109: 417
-:O(C(=O)N(C)C)c1cc2c(CCC[C@@H]2N)cc1                                                                                          :    30.21991:      5.8300:      5.7088:      0.1212:  0/100: 365
-:O(C(=O)N(C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                         :    50.94773:      6.6780:      6.4341:      0.2439:  0/148: 450
-:O(C(=O)N(C)c1ccccc1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                :     8.07488:      6.2600:      4.9339:      1.3261:  0/130: 404
-:O(C(=O)N(CCC)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                     :    24.22322:      5.0710:      5.4990:     -0.4280:  0/115: 376
-:O(C(=O)N(CCCCCC)C)c1cc(ccc1)C[C@H]([N@@](CC#C)C)C                                                                            :    15.96500:      5.6990:      5.2100:      0.4890:  0/142: 424
-:O(C(=O)NC)c1cc2c([N@]([C@H]3[N@@](CC[C@@]23C)C)Cc2ccccc2)cc1                                                                 :    70.23037:      6.7940:      7.1089:     -0.3149:  0/172: 527
-:O(C(=O)NCCC)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                        :    33.16087:      5.6230:      5.8117:     -0.1887:  0/106: 383
-:O(C(=O)Nc1c(cccc1CC)CC)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                               :    50.09252:      5.8240:      6.4042:     -0.5802:  0/178: 447
-:O(C(=O)Nc1ccc(cc1)C(C)C)c1cc2c(N[C@@H]3NCC[C@@]23C)cc1                                                                       :    67.88844:      6.9590:      7.0269:     -0.0679:  2/154: 477
-:O(C(=O)Nc1ccc(cc1)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                  :    50.35103:      6.8540:      6.4133:      0.4407:  0/169: 432
-:O(C(=O)Nc1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C=O)cc1                                                                   :    49.10319:      6.1080:      6.3696:     -0.2616:  0/166: 652
-:O(C(=O)Nc1ccccc1)c1cc2c(N[C@@H]3NCC[C@]23C)cc1                                                                               :    49.84356:      6.6360:      6.3955:      0.2405:  2/133: 514
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                    :    95.92685:      7.7700:      8.0081:     -0.2381:  1/169: 211
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                  :    98.91981:      8.2480:      8.1128:      0.1352:  1/175: 213
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                :   101.91278:      8.2940:      8.2176:      0.0764:  1/181: 215
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)CN(CC)CC                                                                                      :    13.10874:      4.4340:      5.1100:     -0.6760:  0/115: 626
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@](Cc1ccccc1)CC                                                                            :    20.90715:      6.2440:      5.3829:      0.8611:  0/145: 627
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@](Cc1ccccc1)CCO                                                                           :    19.16361:      5.8510:      5.3219:      0.5291:  0/148: 635
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@]1CCc2c(C1)cccc2                                                                          :    17.90060:      4.2680:      5.2777:     -1.0097:  2/151: 631
-:O(C)c1cc2CC(Cc2cc1OC)CC1CCN(CC1)CCNc1c2CCCCc2cc2c1cccc2                                                                      :   109.04549:      8.2900:      8.4672:     -0.1772:  0/163: 157
-:O(C)c1cc2c(CC\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                                    :    25.61270:      5.2690:      5.5476:     -0.2786:  4/166: 620
-:O(C)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                                     :    26.23379:      6.2010:      5.5693:      0.6317:  4/163: 604
-:O(C)c1ccccc1CC[N@@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@](CCc2ccccc2OC)CC)=CC1=O)CC                                                  :    82.84617:      7.7620:      7.5504:      0.2116:  0/220: 312
-:O(C)c1ccccc1CN(C(C)C)CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OC)C(C)C)C)C                                                 :    83.12727:      7.1400:      7.5602:     -0.4202:  0/226: 80
-:O(C)c1ccccc1C[N@@](CCCCCC(=O)N1CCN(CC1)C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)CC                                                     :    76.18435:      7.5900:      7.3172:      0.2728:  0/208: 288
-:O(C)c1ccccc1C[N@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)C)=CC1=O)C                                                      :    95.72953:      7.1090:      8.0012:     -0.8922:  0/208: 323
-:O(C)c1ccccc1C[N@](CCCCCCNC=1C(=O)C(C)=C(NCCCCCC[N@@](Cc2ccccc2OC)CC)C(=O)C=1C)CC                                             :    95.23596:      8.0220:      7.9839:      0.0381:  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                                                        :    75.70277:      7.6020:      7.3004:      0.3016:  2/199: 585
-:O(CCC)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1OCCC)(CC)C)C)C)(CC)C                                       :    81.17938:      7.7600:      7.4920:      0.2680:  0/256: 76
-:O(CCCCCCCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                        :    39.70915:      6.2920:      6.0409:      0.2511:  4/202: 615
-:O(CCCCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                           :    35.21970:      6.0510:      5.8838:      0.1672:  4/193: 612
-:O(CCCCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                         :    26.87159:      5.4030:      5.5916:     -0.1886:  0/199: 611
-:O(CCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                             :    32.22674:      5.8150:      5.7790:      0.0360:  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                      :    93.00461:      7.6350:      7.9058:     -0.2708:  1/307: 560
-:O1C=CC(=O)c2c1cc(OCCC[N@](Cc1cc(OC(=O)NCCCCCCC)ccc1)C)cc2                                                                    :    83.68574:      7.6780:      7.5797:      0.0983:  0/169: 542
-:O1CCN(CC1)CCCCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                          :    71.03882:      7.3980:      7.1372:      0.2608:  1/193: 697
-:O1CCN(CC1)CCCCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                   :    79.46805:      7.5620:      7.4321:      0.1299:  0/217: 284
-:O1CCN(CC1)CCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                                   :    57.57048:      6.1550:      6.6659:     -0.5109:  1/166: 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                 :    53.33931:      6.2870:      6.5178:     -0.2308:  2/304: 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         :    40.91115:      6.5770:      6.0829:      0.4941:  3/328: 716
-:O1C\C(=C/c2cc(OC)c(OC)c(OC)c2)\C(=O)c2c1cc(OCCCCCCC[N@](Cc1cc(OC(=O)NC)ccc1)C)cc2                                            :    91.26352:      8.0080:      7.8449:      0.1631:  2/241: 271
-:O1[C@@H]2N(c3c(cc(OC(=O)NCC)cc3)[C@@]2(CC1)C)C                                                                               :    69.47357:      7.0860:      7.0824:      0.0036:  0/130: 456
-:O1[C@@H]2Oc3c(cc(OC(=O)NCC)cc3)[C@@]2(CC1)C                                                                                  :    73.86467:      7.0000:      7.2361:     -0.2361:  1/121: 460
-:O1[C@H]2N(c3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@]2(CC1)C)C                                                                          :    70.37206:      6.8480:      7.1138:     -0.2658:  2/151: 458
-:O1[C@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@]2(CC1)C                                                                             :    74.76316:      7.4440:      7.2675:      0.1765:  3/142: 463
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc(N)cc2                                                                         :    60.51644:      6.5510:      6.7690:     -0.2180:  0/151: 503
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc(OC)cc2                                                                        :    55.21467:      6.7880:      6.5834:      0.2046:  0/154: 493
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc([N+](=O)[O-])cc2                                                              :    48.07028:      6.8300:      6.3334:      0.4966:  0/184: 502
-:O1c2c(ccc(OCC#CC[N@@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)c2c1cccc2                                                                :    45.54403:      6.6780:      6.2450:      0.4330:  0/178: 280
-:O1c2c(ccc(OCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)c2c1cccc2                                                                  :    83.72794:      7.4320:      7.5812:     -0.1492:  0/175: 258
-:O1c2c(ccc(OCCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)c2)C(=O)c2c1cccc2                                                            :    91.45880:      7.0000:      7.8517:     -0.8517:  0/193: 529
-:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NC)ccc3)CCC)c2)C(=O)c2c1cccc2                                                                :    70.47164:      8.3980:      7.1173:      1.2807:  0/178: 552
-:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCCC)ccc3)C)c2)C(=O)c2cccnc12                                                                :    76.46068:      8.0510:      7.3269:      0.7241:  0/181: 536
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc(ccc2)C)C)C1=O                                                                   :    50.09503:      6.9140:      6.4043:      0.5097:  0/169: 498
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2C)C)C1=O                                                                     :    52.22737:      6.4370:      6.4789:     -0.0419:  0/163: 497
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2[N+](=O)[O-])C)C1=O                                                          :    40.60458:      6.0060:      6.0722:     -0.0662:  2/196: 494
-:O1c2cc(OC)ccc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2)C)C1=O                                                                          :    36.34681:      6.0500:      5.9232:      0.1268:  0/148: 491
-:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NCCCC)ccc3)C)ccc2C=CC1=O                                                                         :    96.00540:      7.8540:      8.0108:     -0.1568:  0/154: 540
-:O=C(CCC1CC[N+](CC1)(Cc1ccccc1)C)c1cc2c(cc(cc2)C)cc1                                                                          :    64.07395:      7.3010:      6.8935:      0.4075:  0/151: 148
-:O=C(CCC1CC[N+](CC1)(Cc1ccccc1)C)c1nn(cc1)-c1ccccc1                                                                           :    72.02910:      7.6580:      7.1718:      0.4862:  7/148: 150
-:O=C(N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1)(CC)C)C)C)CCCCC[N+](Cc1ccccc1)(CC)C                                                 :    93.05097:      7.4300:      7.9075:     -0.4775:  0/226: 72
-:O\1c2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1cc2c(cc1)cccc2                                                :   106.95086:      8.6800:      8.3939:      0.2861:  3/229: 265
-:O\1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1c2c(ccc1)cccc2                                                    :   103.77905:      8.1640:      8.2829:     -0.1189:  3/217: 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                                                :   120.77942:      8.5240:      8.8778:     -0.3538:  3/229: 260
-:S(Cc1ccc(cc1)-c1ccc(cc1)CSCc1oc(cc1)CN(C)C)Cc1oc(cc1)CN(C)C                                                                  :    49.18020:      6.7450:      6.3723:      0.3727:  5/175: 673
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCCCSCc1oc(cc1)CN(C)C                                                                                :    50.29878:      6.3370:      6.4114:     -0.0744:  0/133: 668
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCCSCc1oc(cc1)CN(C)C                                                                                 :    48.80230:      6.3280:      6.3591:     -0.0311:  0/130: 667
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCSCc1oc(cc1)CN(C)C                                                                                  :    47.30582:      6.2150:      6.3067:     -0.0917:  0/127: 666
-:S(Cc1oc(cc1)CN(C)C)CCCCCCSCc1oc(cc1)CN(C)C                                                                                   :    45.80934:      6.1310:      6.2543:     -0.1233:  0/124: 665
-:S(Cc1oc(cc1)CN(C)C)CCN/C(/[N+](=O)[O-])=C/NCCSCc1oc(cc1)CN(C)C                                                               :    63.83325:      7.1310:      6.8850:      0.2460:  9/184: 654
-:S(Cc1oc(cc1)CN(C)C)CCSCc1oc(cc1)CN(C)C                                                                                       :    39.82341:      6.3010:      6.0449:      0.2561:  0/112: 661
-:[Se]=P(N(Cc1ccccc1)CC)(c1ccccc1)c1ccccc1                                                                                     :   -71.71466:      2.1800:      2.1418:      0.0382:  5/115: 195
-:n1c2c(CCCC2)c(N)c2c1cccc2                                                                                                    :    44.48519:      6.8330:      6.2080:      0.6250:  1/ 73: 43
-:n1c2c(CCCC2)c(NCCCCCCC)c2cc(ccc12)C                                                                                          :    56.45845:      6.4100:      6.6270:     -0.2170:  2/103: 49
-:n1c2c([C@@H]3CC(=C[C@H](C2)C3)C)c(N)c2cccnc12                                                                                :    49.02453:      6.0920:      6.3668:     -0.2748:  1/130: 564
-:o1nc(c2c1c(OC)ccc2)CCC1CCN(CC1)Cc1ccccc1                                                                                     :    93.65388:      8.1490:      7.9286:      0.2204:  0/118: 89
-:o1nc(c2c1cc(O)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                      :    94.81678:      7.5850:      7.9692:     -0.3842:  0/115: 95
-:o1nc(c2cc(C)c(cc12)C)CCC1CCN(CC1)Cc1ccccc1                                                                                   :    90.90175:      8.2370:      7.8322:      0.4048:  2/124: 86
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CC(OC)C1CC[N+](CC1)(Cc1ccccc1)C                                                                    :    67.74540:      6.9210:      7.0219:     -0.1009:  0/169: 116
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC1CC1                                                                              :    72.57965:      6.9590:      7.1911:     -0.2321:  0/139: 132
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC1CCC1                                                                             :    74.07613:      7.3980:      7.2435:      0.1545:  0/142: 133
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC=C                                                                                :    38.46193:      6.2680:      5.9972:      0.2708:  0/133: 130
#:Brc1cc(ccc1)C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                              :   -33.14669:      3.9390:      3.4914:      0.4476:  4/136: 200
#:Brc1cc2onc(c2cc1)CCC1CCN(CC1)Cc1ccccc1                                                                                       :    56.16231:      7.3010:      6.6166:      0.6844:  9/109: 96
#:Brc1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                                :   -42.83627:      3.1610:      3.1523:      0.0087:  4/130: 199
#:ClC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(Cl)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                            :   103.04052:      8.5160:      8.2570:      0.2590:  7/229: 314
#:Clc1c2CN3C(=Nc2ccc1)CCCCC3                                                                                                   :    42.31929:      5.7700:      6.1322:     -0.3622:  5/ 73: 16
#:Clc1c2c(nc3c(CCCC3)c2NCCCCCC(=O)NCCc2c3c([nH]c2)cccc3)ccc1                                                                   :   120.79661:      9.0600:      8.8784:      0.1816:  8/169: 222
#:Clc1c2nc3c(CCCC3)c(N)c2ccc1                                                                                                  :    66.90338:      7.1600:      6.9925:      0.1675:  0/ 76: 17
#:Clc1cc2c(cc1)c(NCCCN1CCC(CC1)CC1Cc3cc(OC)c(OC)cc3C1)c1CCCCc1c2                                                               :   104.59770:      8.9750:      8.3115:      0.6635:  4/181: 163
#:Clc1cc2nc3c(C4CC(=CC(C4)C3)CC)c(NCC[N-][NH+]=N)c2cc1                                                                         :    86.67153:      7.8630:      7.6842:      0.1788: 16/151: 580
#:Clc1cc2nc3c(CCCC3)c(NCCCCCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                 :   106.78402:      7.8540:      8.3880:     -0.5340: 17/223: 345
#:Clc1cc2nc3c(CCCC3)c(NCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                     :   100.79809:      7.7800:      8.1786:     -0.3986: 17/211: 341
#:Clc1cc2nc3c(CCCC3)c(NCCCNCCCCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                               :   124.34891:      8.5900:      9.0027:     -0.4127: 14/181: 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                  :    95.20512:      8.1840:      7.9828:      0.2012:  5/316: 561
#:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)CC)c(N)c2cc1                                                                             :    68.57700:      7.6400:      7.0510:      0.5890:  0/136: 8
#:Clc1ccc(cc1)-c1nc2c(cc(cc2)C(=O)NCCCCCCCNc2c3CCCCc3nc3c2ccc(Cl)c3)c2OCCCc12                                                  :   105.73212:      7.7380:      8.3512:     -0.6132: 13/217: 337
#:Clc1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                                :   -35.90378:      3.1610:      3.3949:     -0.2339:  1/130: 202
#:FC(F)(F)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1C(F)(F)F)(CC)C)C)C)(CC)C                                 :   109.02351:      7.9300:      8.4664:     -0.5364:  9/274: 74
#:FC(F)(F)c1ccccc1[C@@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                   :    76.50716:      6.6460:      7.3285:     -0.6825:  5/169: 679
#:Fc1cc2nc3c(CCCC3)c(N)c2cc1                                                                                                   :    59.71851:      7.0600:      6.7410:      0.3190:  1/ 76: 25
#:Fc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)CC)c(N)c2cc1                                                                              :    75.89140:      6.9700:      7.3070:     -0.3370:  1/136: 4
#:O(C(=O)N(C)C)c1c2c(CC[C@@H]2N)ccc1                                                                                           :    31.53755:      6.3370:      5.7549:      0.5821:  0/ 97: 362
#:O(C(=O)N(C)C)c1c2c(CC[C@@H]2NCC#C)ccc1                                                                                       :    28.60280:      5.6020:      5.6522:     -0.0502:  0/109: 391
#:O(C(=O)N(C)C)c1cc(ccc1)CCN                                                                                                   :    22.84082:      6.6380:      5.4506:      1.1874:  0/ 76: 405
#:O(C(=O)N(C)C)c1cc(ccc1)CC[N@@](CC#C)C                                                                                        :    13.97995:      6.0710:      5.1405:      0.9305:  0/106: 414
#:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2N(C)C)cc1                                                                                       :    28.41137:      5.6680:      5.6455:      0.0225:  0/109: 402
#:O(C(=O)N(C)C1CCCCC1)c1cc(ccc1)C[C@@H]([N@@](CC#C)C)C                                                                         :    29.89618:      5.2010:      5.6975:     -0.4965:  0/148: 427
#:O(C(=O)N(C)C1CCCCC1)c1cc2c(CC[C@@H]2N)cc1                                                                                    :    47.83247:      5.4020:      6.3251:     -0.9231:  0/118: 354
#:O(C(=O)N(C)c1ccc(OC)cc1)c1cc2c(CC[C@@H]2N)cc1                                                                                :    19.38071:      6.5230:      5.3295:      1.1935:  0/130: 355
#:O(C(=O)N(C)c1ccc(OC)cc1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                            :    16.44596:      6.0660:      5.2268:      0.8392:  0/142: 381
#:O(C(=O)N(C)c1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                  :    33.23392:      6.1610:      5.8143:      0.3467:  0/169: 451
#:O(C(=O)N(CC)C1CCCCC1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                               :    41.83578:      4.7470:      6.1153:     -1.3683:  0/133: 385
#:O(C(=O)N(CCC)C)c1cc2c(CC[C@H]2NCC#C)cc1                                                                                      :    26.47710:      4.9670:      5.5778:     -0.6108:  0/115: 375
#:O(C(=O)N(CCCCCC)C)c1cc2c(CC[C@@H]2N)cc1                                                                                      :    31.64741:      6.2760:      5.7588:      0.5172:  0/112: 353
#:O(C(=O)N(Cc1ccccc1)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                               :    29.38187:      5.7500:      5.6795:      0.0705:  0/133: 386
#:O(C(=O)NC)c1cc2c(N[C@H]3[N@@](CC[C@@]23C)C)cc1                                                                               :    64.88396:      7.2460:      6.9218:      0.3242:  1/130: 524
#:O(C(=O)Nc1ccc(cc1)C(C)C)c1cc2c(N([C@@H]3NCC[C@@]23C)C)cc1                                                                    :    59.57946:      6.4890:      6.7362:     -0.2472:  1/163: 474
#:O(C(=O)Nc1ccccc1)c1cc2c(N(C3N(CC[C@@]23C)C)Cc2ccccc2)cc1                                                                     :    38.91774:      6.6100:      6.0132:      0.5968:  2/163: 649
#:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                 :   100.41629:      8.2810:      8.1652:      0.1158:  1/178: 214
#:O(C)c1c(OC)cc(cc1OC)C(=O)NNc1c2CCCCc2nc2c1cccc2                                                                              :    65.43592:      6.4130:      6.9411:     -0.5281:  1/139: 205
#:O(C)c1c2c(nc3c(CCCC3)c2N)ccc1                                                                                                :    48.66595:      6.2100:      6.3543:     -0.1443:  0/ 85: 29
#:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)CN(Cc1cc([NH+](O)[O-])ccc1)C                                                                  :    12.16180:      5.3700:      5.0769:      0.2931:  5/175: 632
#:O(C)c1cc2c(CC(CC3CCN(CC3)CCNc3c4CCCCc4cc4c3cccc4)C2=O)cc1OC                                                                  :   131.91387:      8.3940:      9.2674:     -0.8734:  6/175: 159
#:O(C)c1cc2c(CC(CCC3CC[N+](CC3)(Cc3ccccc3)C)C2=O)cc1OC                                                                         :    68.43688:      6.6020:      7.0461:     -0.4441:  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                                                          :    76.27341:      7.5090:      7.3204:      0.1886:  0/193: 584
#:O(C)c1ccccc1CN(CCCCCC(=O)N(C(C)C)CCCCCCCCN(C(C)C)C(=O)CCCCCN(Cc1ccccc1OC)CC)CC                                               :    79.75359:      7.7400:      7.4421:      0.2979:  0/232: 71
#:O(C)c1ccccc1C[N+](CCCCCCOCCCCCCCCOCCCCCC[N+](Cc1ccccc1OC)(CC)C)(CC)C                                                         :    49.88649:      7.1100:      6.3970:      0.7130:  2/202: 82
#:O(C)c1ccccc1C[N@@](CCCCCC(=O)N1Cc2c3c(C1)ccc1CN(Cc(c13)cc2)C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)CC                                 :    75.42789:      8.3160:      7.2908:      1.0252:  6/268: 292
#:O(C)c1ccccc1C[N@@](CCCCCCCNC1=CC(=O)C(NCCCCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                 :    85.15446:      8.1080:      7.6311:      0.4769:  0/220: 311
#:O(C)c1ccccc1C[N@@](CCCCCCN1CCN(CCCCCC[N@@](Cc2ccccc2OC)CC)C1=O)CC                                                            :    84.00405:      7.1400:      7.5909:     -0.4509:  0/187: 296
#:O(C)c1ccccc1C[N@@](CCCCNC1=CC(=O)C(NCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                       :    76.17557:      7.8660:      7.3169:      0.5491:  0/202: 309
#:O(C)c1ccccc1C[N@](CCCCCCNc1ccc(NCCCCCC[N@@](Cc2ccccc2OC)CC)cc1)CC                                                            :    77.59212:      7.3720:      7.3665:      0.0055:  0/190: 318
#:O(C)c1ccccc1C[N@](CCCCCNC1=CC(=O)C(NCCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                      :    89.36288:      8.6270:      7.7784:      0.8486:  0/208: 310
#:O(C)c1ccccc1C[N@](CCCNC1=CC(=O)C(NCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                          :    83.37696:      8.6480:      7.5689:      1.0791:  0/196: 320
#:O(CCC[N@](Cc1cc(OC(=O)NC)ccc1)C)c1ccccc1                                                                                     :    44.88753:      7.0990:      6.2221:      0.8769:  0/118: 277
#:O(CC[N+](CC)(CC)CC)c1cc(cc(OCC[N+](CC)(CC)CC)c1)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                       :    90.29139:      7.8010:      7.8109:     -0.0099:  1/256: 558
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1cc(ccc1)C[N@@](Cc1ccccc1)C                                                                    :    30.73078:      5.6950:      5.7267:     -0.0317:  1/166: 506
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1cc(ccc1)C[N@@](Cc1ccccc1)CC                                                                   :    30.41905:      5.7990:      5.7158:      0.0832:  1/169: 507
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                                    :    30.73078:      5.9100:      5.7267:      0.1833:  1/166: 505
#:O1CCN(CC1)CCCCCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                         :    72.53530:      7.1550:      7.1895:     -0.0345:  1/196: 698
#:O1CCN(CC1)CCCCCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                  :    80.96454:      7.5330:      7.4845:      0.0485:  0/220: 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              :    47.71205:      6.5240:      6.3209:      0.2031:  2/313: 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~:    56.93604:      6.0760:      6.6437:     -0.5677:  2/352: 717
#:O1Cc2c3c(nccc3cc(OC)c2OC)[C@@]1(OC)CC=C                                                                                      :    29.33301:      4.0000:      5.6778:     -1.6778:  5/112: 701
#:O1[C@H]2N(c3c(cc(OC(=O)NC)cc3)[C@]2(CC1)C)C                                                                                  :    63.86283:      7.2520:      6.8861:      0.3659:  0/127: 455
#:O1[C@H]2Oc3c(cc(OC(=O)NCC)cc3)[C@]2(CC1)C                                                                                    :    68.50239:      6.3130:      7.0484:     -0.7354:  1/121: 461
#:O1[C@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@](C2)(C1)C                                                                           :    74.70846:      7.4200:      7.2656:      0.1544:  4/148: 469
#:O1c2c([C@H]3[N@@](CC[C@H]3C1)C)cccc2OC(=O)NCC                                                                                :    67.20445:      6.3770:      7.0030:     -0.6260:  1/130: 600
#:O1c2c(cc(OC)c(OC)c2)C(=O)C=C1c1cc(ccc1)C[N@@](Cc1ccccc1)C                                                                    :    25.22288:      5.6440:      5.5339:      0.1101:  1/166: 508
#:O1c2c(cc(OC)c(OC)c2)C(=O)c2c1cc(OCCCCCCC[N@@](Cc1ccccc1)C)cc2                                                                :    49.02998:      5.6350:      6.3670:     -0.7320:  0/178: 240
#:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3OC)CC)c2)C(=O)c2c1cccc2                                                                     :    37.76481:      5.5020:      5.9728:     -0.4708:  3/163: 251
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)C(C)C)c2)C(=O)c2c1cccc2                                                           :    76.90341:      7.0000:      7.3424:     -0.3424:  0/193: 554
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)CC)c2)C(=O)c2c1cccc2                                                              :    72.21658:      8.0660:      7.1784:      0.8876:  0/184: 548
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)CCC)c2)C(=O)c2c1cccc2                                                             :    73.71306:      7.1550:      7.2308:     -0.0758:  0/187: 549
#:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCC)ccc3)C)c2)C(=O)c2c1cccc2                                                                  :    82.47991:      7.8860:      7.5375:      0.3485:  0/175: 531
#:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCC)ccc3)C)c2)C(=O)c2c1cccc2                                                                 :    83.97639:      7.5530:      7.5899:     -0.0369:  0/178: 532
#:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc([N+](=O)[O-])ccc2)C)C1=O                                                        :    46.52094:      6.4340:      6.2792:      0.1548:  0/202: 495
#:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccc(cc2)C)C)C1=O                                                                   :    50.09503:      6.5090:      6.4043:      0.1047:  0/169: 486
#:O1c2cc(OC)ccc2C=C(c2cc(ccc2)C[N@@](Cc2ccccc2)C)C1=O                                                                          :    36.34681:      5.6400:      5.9232:     -0.2832:  0/148: 490
#:O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=NC12CCCC2)CCCC                                                                              :    44.82636:      6.8680:      6.2199:      0.6481:  4/139: 176
#:O=C1N(Cc2ccc(cc2)-c2ccccc2C#N)C(=NC12CCCC2)CCCC                                                                              :    44.11619:      7.0840:      6.1951:      0.8889: 13/139: 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                                                        :    88.89826:      7.5090:      7.7621:     -0.2531:  0/199: 582
#:S(=O)(=O)(Nc1cc2onc(c2cc1)CCC1CCN(CC1)Cc1ccccc1)c1ccccc1                                                                     :    64.39104:      7.8540:      6.9046:      0.9494: 11/166: 92
#:S(Cc1oc(cc1)CN(C)C)CCCCSCc1oc(cc1)CN(C)C                                                                                     :    42.81638:      6.6780:      6.1496:      0.5284:  0/118: 663
#:S(Cc1oc(cc1)CN(C)C)CCNc1cc(NCCSCc2oc(cc2)CN(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]                                               :    61.04713:      7.5530:      6.7875:      0.7655:  5/232: 659
#:S1SCCC1CCCCC(=O)NCCCCCCNc1c2CCCCc2nc2c1cccc2                                                                                 :    90.40800:      7.5210:      7.8150:     -0.2940:  5/130: 169
#:S1SCCC1CCCCC(=O)NCCCCCNc1c2CCCCc2nc2c1cccc2                                                                                  :    88.91152:      7.4160:      7.7626:     -0.3466:  5/127: 168
#:S1SCCC1CCCCC(=O)NCCNc1c2CCCCc2nc2c1cccc2                                                                                     :    84.42207:      7.0130:      7.6055:     -0.5925:  5/118: 165
#:S=P(NCc1ccccc1)(c1ccccc1)c1ccccc1                                                                                            :   -62.34739:      4.0000:      2.4696:      1.5304:  3/ 97: 187
#:n1c2c(CCCC2)c(N)c2CCCCc12                                                                                                    :    65.19275:      6.4400:      6.9326:     -0.4926:  1/ 73: 42
#:n1c2c(CCCC2)c(N)c2c1cc(cc2)C                                                                                                 :    47.28449:      7.0000:      6.3059:      0.6941:  1/ 82: 21
#:n1c2c(CCCC2)c(NCCCCCCC)c2c1cc(cc2)C                                                                                          :    60.33055:      6.8900:      6.7625:      0.1275:  1/103: 50
#:n1c2c([C@@H]3CC(=C[C@H](C2)C3)CC)c(N)c2c1cncc2                                                                               :    50.39993:      6.1780:      6.4150:     -0.2370:  1/133: 566
#:o1nc(c2c1cc1CC(=O)Nc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   123.71137:      9.0220:      8.9804:      0.0416:  0/133: 109
#:o1nc(c2c1cc1NC(=O)CCc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                               :   120.33894:      9.2440:      8.8623:      0.3817:  1/136: 110
#:o1nc(c2c1cc1NC(=O)Cc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   128.02855:      9.4810:      9.1314:      0.3496:  1/133: 107
#:o1nc(c2cc(ccc12)C)CCC1CCN(CC1)Cc1ccccc1                                                                                      :    83.51780:      8.1080:      7.5739:      0.5341:  2/115: 85
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(CC(OC(C)(C)C)=O)C                                                                  :    83.97803:      7.1020:      7.5900:     -0.4880:  0/175: 127
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(CCOc1ccccc1)C                                                                      :    61.42251:      6.4090:      6.8007:     -0.3917:  0/163: 123
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCCCC1CC[N+](CC1)(Cc1ccccc1)C                                                                      :    84.21934:      6.9590:      7.5984:     -0.6394:  0/163: 113
#:s1c2cc(OC)c(OC)cc2cc1C(=O)C=C1CC[N+](CC1)(Cc1ccccc1)C                                                                        :    77.66966:      6.2840:      7.3692:     -1.0852:  0/157: 118
#:s1nc(c2c1cccc2)CCC1CCN(CC1)Cc1ccccc1                                                                                         :    68.53330:      7.0040:      7.0495:     -0.0455:  2/106: 103
