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=1
The number of active SMILES attributes (ASA) =485

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%) =78

Split Quality (TRN,TST) = 67,8960

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   4.48097 c1=   0.03884
InvTraining set: c0=   4.79083 c1=   0.03533
Calibration set: c0=   4.69034 c1=   0.03613

Slope and intesept calculated with subtraining set give the model:

Endpoint =   4.4809657 ( 0.0079746) +    0.0388395 ( 0.0001149) * DCW(1,25)

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
                                 :  0.9053:  0.8778:  0.8092
                                1:  0.0027:  0.0065:  0.0002
                                2:  0.0006:  0.0454:  0.0084
                                3:  0.0162:  0.0157:  0.0017
                                4:  0.0000:  0.0001:  0.0011
                                5:  0.0098:  0.0248:  0.0027
                                6:  0.0436:  0.0015:  0.0015
                                7:  0.0017:  0.0048:  0.0000
                                8:  0.0020:  0.0016:  0.0015
                                9:  0.0001:  0.0003:  0.0122
                               10:  0.0216:  0.0001:  0.0028
Rr2, i.e. average randomized R   :  0.0098:  0.0101:  0.0032
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.9004:  0.8727:  0.8076:

 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          =    0.8092
r02         =    0.7935
rr02        =    0.8038
(r2-r02)/r2 =    0.0194 should be < 0.1 [1]
(r2-rr02)/r2=    0.0066 should be < 0.1 [1]
k           =    0.9893 should be 0.85 <  k < 1.15 [1]
kk          =    1.0046 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7077 should be > 0.5 [2]

n           =     101
r2          =    0.8092
r02         =    0.8038
rr02        =    0.7935
(r2-r02)/r2 =    0.0066 should be < 0.1 [1]
(r2-rr02)/r2=    0.0194 should be < 0.1 [1]
k           =    1.0046 should be 0.85 <  k < 1.15 [1]
kk          =    0.9893 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.7500 should be > 0.5 [2]

Average Rm2 = 0.7289 should be larger 0.5 [3]
Delta Rm2 = 0.0423 should be lower 0.2 [3]

        :  n :  R2   :  CCC  :  IIC  :  Q2   :     s  :    MAE :  F     
Training: 103: 0.9053: 0.9503: 0.8634: 0.9018:   0.403:   0.324:      965
InvTrain: 101: 0.8778: 0.9327: 0.6180: 0.8726:   0.411:   0.308:      711
Calib   : 101: 0.8092: 0.8984: 0.8995: 0.8019:   0.552:   0.429:      420

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                                                                                      :    71.50181:      7.0700:      7.2581:     -0.1881:  0/109: 34
+:Clc1cc(cc(Cl)c1)\C=C\1/Oc2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C/1=O                                                  :    72.04097:      7.3510:      7.2790:      0.0720:  0/217: 269
+:Clc1cc2c(nc3c(CCCC3)c2N)cc1                                                                                                  :    56.91032:      6.2600:      6.6913:     -0.4313:  0/ 76: 19
+:Clc1cc2c(nc3c([C@H]4CC(=C[C@@H](C3)C4)CC)c2N)cc1                                                                             :    63.08363:      6.3720:      6.9311:     -0.5591:  0/136: 10
+:Clc1cc2nc3c(CCCC3)c(NCCCNCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                                  :   109.09016:      8.6680:      8.7180:     -0.0500:  0/172: 156
+:Clc1cc2nc3c(CCCC3)c(NCc3ccccc3)c2cc1                                                                                         :    64.87299:      6.7700:      7.0006:     -0.2306:  0/103: 46
+:Clc1cc2nc3c(CCCC3)c(NNC(=O)CCCCCNC(=O)c3cc(OCC[N+](CC)(CC)CC)cc(OCC[N+](CC)(CC)CC)c3)c2cc1                                   :    95.04502:      8.1710:      8.1725:     -0.0015:  0/265: 559
+:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)C)c(N)c2cc1                                                                              :    67.82916:      6.9100:      7.1154:     -0.2054:  0/133: 2
+:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)C)c(NCCCl)c2cc1                                                                          :    71.95883:      7.3640:      7.2758:      0.0882:  0/142: 578
+:FC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(F)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                              :   102.11034:      8.2870:      8.4469:     -0.1599:  0/229: 313
+:Fc1c2c(nc3c(CCCC3)c2N)ccc1                                                                                                   :    59.28897:      7.1100:      6.7837:      0.3263:  0/ 76: 26
+:Fc1ccc(cc1)C(N1CCN(CC1)CCN1CCOCC1)c1ccc(F)cc1                                                                                :    49.62529:      6.5460:      6.4084:      0.1376:  0/133: 640
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1cc([N+](=O)[O-])ccc1)CC                                                          :    55.79788:      6.7190:      6.6481:      0.0709:  0/196: 681
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccc([N+](=O)[O-])cc1)CC                                                          :    55.79788:      6.5100:      6.6481:     -0.1381:  0/196: 682
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1cccnc1)CC                                                                        :    58.40910:      6.8010:      6.7495:      0.0515:  0/154: 676
+:O(C(=O)C=1[C@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccccc1[N+](=O)[O-])CC                                                             :    54.16208:      6.4710:      6.5846:     -0.1136:  0/190: 680
+:O(C(=O)N(C)C)c1c2c(CC[C@@H]2NC)ccc1                                                                                          :    28.48930:      6.2920:      5.5875:      0.7045:  0/100: 364
+:O(C(=O)N(C)C)c1cc(ccc1)CCNC                                                                                                  :    24.19687:      6.5530:      5.4208:      1.1322:  0/ 79: 408
+:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                       :    26.67883:      5.6480:      5.5172:      0.1308:  0/109: 370
+:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2[N@@](CC#C)CC)cc1                                                                               :     9.38445:      4.7470:      4.8455:     -0.0985:  0/130: 390
+:O(C(=O)N(C)C1CCCCC1)c1cc(ccc1)C[C@@H](NCC#C)C                                                                                :    42.90867:      5.4440:      6.1475:     -0.7035:  0/130: 420
+:O(C(=O)N(CC)C)c1c2c(ccc1)[C@@H](NCC#C)CC2                                                                                    :    30.14676:      5.6680:      5.6519:      0.0161:  0/118: 374
+:O(C(=O)N(CC)C)c1cc2c(CC[C@@H]2NCCC)cc1                                                                                       :    26.99964:      5.4440:      5.5296:     -0.0856:  0/109: 361
+:O(C(=O)N(CCC)C)c1cc(ccc1)C[C@@H]([N@@](CC#C)C)C                                                                              :    10.71035:      4.4800:      4.8970:     -0.4170:  0/133: 416
+:O(C(=O)N(CCCC)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                    :    28.00238:      5.0320:      5.5686:     -0.5366:  0/118: 379
+:O(C(=O)N(CCCC)C)c1cc2c(CC[C@H]2NCC#C)cc1                                                                                     :    32.11730:      4.9360:      5.7284:     -0.7924:  0/118: 378
+:O(C(=O)NC)c1c2CC[C@H]3[C@H]([N@@](CC3)C)c2ccc1                                                                               :    65.38663:      7.7620:      7.0205:      0.7415:  0/133: 597
+:O(C(=O)NCC)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                           :    55.71264:      7.0270:      6.6448:      0.3822:  0/142: 473
+:O(C(=O)NCCC)c1cc2c(CC[C@@H]2N)cc1                                                                                            :    39.61764:      5.8300:      6.0197:     -0.1897:  0/ 94: 357
+:O(C(=O)NCCCCCC)c1cc2c(C[C@H]3[N@](CC[C@@]23C)CC)cc1                                                                          :    66.67837:      7.6990:      7.0707:      0.6283:  0/148: 710
+:O(C(=O)Nc1c(cccc1C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                 :    45.89747:      6.1050:      6.2636:     -0.1586:  0/172: 440
+:O(C(=O)Nc1cc(cc(c1)C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                               :    54.58704:      7.1080:      6.6011:      0.5069:  0/178: 433
+:O(C(=O)Nc1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1C                                                                    :    46.64413:      6.5850:      6.2926:      0.2924:  0/163: 445
+:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                   :    91.21306:      7.7400:      8.0236:     -0.2836:  0/172: 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                                                        :    86.32057:      7.0760:      7.8336:     -0.7576:  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                                                         :    80.55951:      7.7960:      7.6099:      0.1861:  0/196: 581
+:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@@](CC#C)C                                                                                 :     6.38702:      4.5650:      4.7290:     -0.1640:  0/127: 630
+:O(C)c1cc2c(CC(CC3CCN(CC3)Cc3ccccc3)C2=O)cc1OC                                                                                :    68.42412:      7.6360:      7.1385:      0.4975:  0/133: 648
+:O(C)c1cc2nc3c(CCCC3)c(NCCCCCCC)c2cc1                                                                                         :    63.00996:      6.3400:      6.9282:     -0.5882:  0/106: 53
+:O(C)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                            :   -18.34708:      3.1800:      3.7684:     -0.5884:  0/145: 204
+:O(C)c1ccc(cc1)C[N@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccc(OC)cc2)CC)=CC1=O)CC                                                :    88.62704:      7.2920:      7.9232:     -0.6312:  0/226: 326
+:O(C)c1ccc(cc1)[C@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                      :    64.37891:      6.9790:      6.9814:     -0.0024:  0/163: 686
+:O(C)c1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                              :   -27.03665:      3.6020:      3.4309:      0.1711:  0/139: 203
+:O(C)c1ccccc1CN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OC)CC)C)C)CC                                                       :    75.00039:      7.7300:      7.3939:      0.3361:  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                                   :    82.06914:      8.0900:      7.6685:      0.4215:  0/268: 79
+:O(C)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1OC)(CC)C)C)C)(CC)C                                           :    82.04999:      7.9200:      7.6677:      0.2523:  0/244: 75
+:O(C)c1ccccc1C[N@@](C(C)C)CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)C(C)C)=CC1=O                                             :    79.86031:      7.8890:      7.5827:      0.3063:  0/232: 324
+:O(C)c1ccccc1C[N@@](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)C)C)CC                                               :    73.56486:      7.7930:      7.3382:      0.4548:  0/226: 286
+:O(C)c1ccccc1C[N@@](CCCCCCN1C(=O)c2c3c(ccc4c3c(cc2)C(=O)N(CCCCCC[N@@](Cc2ccccc2OC)CC)C4=O)C1=O)CC                             :   127.48477:      9.4320:      9.4324:     -0.0004:  0/280: 299
+:O(C)c1ccccc1C[N@@](CCCCCCN1CC(=O)N(CC1=O)CCCCCC[N@@](Cc1ccccc1OC)CC)CC                                                       :    82.57234:      7.7990:      7.6880:      0.1110:  0/202: 294
+:O(C)c1ccccc1C[N@@](Cc1ccc(cc1)C(=O)c1cc(OC)c(OC)cc1)C                                                                        :    24.47279:      5.4310:      5.4315:     -0.0005:  0/154: 633
+:O(C)c1ccccc1C[N@](CCC[N@](CCCNCCC[n+]1c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)C)C                                                :    56.12026:      6.0210:      6.6606:     -0.6396:  0/229: 307
+:O(C)c1ccccc1[C@@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                       :    57.08930:      6.6310:      6.6983:     -0.0673:  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                                                       :    70.99735:      7.5090:      7.2385:      0.2705:  0/202: 593
+:O(CCC)c1ccccc1CN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OCCC)CC)C)C)CC                                                   :    71.07649:      7.4700:      7.2415:      0.2285:  0/220: 68
+:O(CCCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                          :    24.03350:      5.7930:      5.4144:      0.3786:  0/196: 609
+:O(CCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                           :    22.15311:      5.5380:      5.3414:      0.1966:  0/193: 607
+:O1CCCc2c1nc1c(cccc1)c2N                                                                                                      :    41.31712:      6.5800:      6.0857:      0.4943:  0/ 67: 38
+:O1CCN(CC1)CCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                            :    64.43070:      7.2220:      6.9834:      0.2386:  0/187: 695
+:O1CCN(CC1)CCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                     :    74.06126:      7.6760:      7.3575:      0.3185:  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           :    49.49692:      6.4550:      6.4034:      0.0516:  0/322: 715
+:O1[C@@H]2N(c3c(cc(OC(=O)NC)cc3)[C@@]2(CC1)C)C                                                                                :    68.70365:      7.5690:      7.1494:      0.4196:  0/127: 454
+:O1[C@@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@@](C2)(C1)C                                                                         :    64.59245:      7.0130:      6.9897:      0.0233:  0/148: 470
+:O1[C@H]2N(c3c(cc(OC(=O)NC)cc3)[C@@]2(CC1)C)C                                                                                 :    72.81857:      7.5690:      7.3092:      0.2598:  0/127: 453
+:O1c2c(ccc(OC)c2)C(=O)C=C1c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                                        :    11.33873:      4.0940:      4.9214:     -0.8274:  0/154: 511
+:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3)C)c2)C(=O)c2c1cccc2                                                                        :    44.97317:      5.5500:      6.2277:     -0.6777:  0/154: 231
+:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3OC)C)c2)C(=O)c2c1cccc2                                                                      :    38.84479:      5.6620:      5.9897:     -0.3277:  0/160: 242
+:O1c2c(ccc(OCCC[N@@](Cc3ccccc3)C)c2)C(=O)c2c1cccc2                                                                            :    37.45161:      5.5720:      5.9356:     -0.3636:  0/142: 227
+:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)c2)C(=O)c2cccnc12                                                             :    84.66119:      7.3770:      7.7692:     -0.3922:  0/190: 537
+:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc(OC)ccc2)C)C1=O                                                                  :    53.11263:      6.1460:      6.5438:     -0.3978:  0/172: 487
+:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@](Cc2ccccc2)C)C1=O                                                                       :    56.54727:      7.3520:      6.6772:      0.6748:  0/160: 484
+:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)ccc2C=CC1=O                                                                            :    83.15187:      8.2440:      7.7105:      0.5335:  0/145: 538
+:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)ccc2C=CC1=O                                                                      :    90.92989:      7.8860:      8.0126:     -0.1266:  0/163: 541
+:O=C(CCCNc1c2CCCCc2nc2c1cccc2)CCCNc1c2CCCCc2nc2c1cccc2                                                                        :    98.30383:      8.7380:      8.2990:      0.4390:  0/157: 302
+:O=C(c1ccc(cc1)C[N@](Cc1ccccc1)C)c1cc2c(cc1)cccc2                                                                             :    16.00714:      4.7080:      5.1027:     -0.3947:  0/142: 639
+:O=C1N(Cc2ccc(cc2)-c2ccccc2C(OC(C)(C)C)=O)C(=NC12CCCC2)CCCC                                                                   :    57.93000:      6.5710:      6.7309:     -0.1599:  0/172: 182
+:O=C1NC2=C(C=C1)[C@@]/1(\N=C\C(=C\c3ccccc3)\CCCCC)CC(=C[C@@H](C2)\C\1=C/C)C                                                   :    69.15601:      7.2920:      7.1670:      0.1250:  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                                                    :    89.21203:      7.3980:      7.9459:     -0.5479:  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                                                           :    77.82537:      7.6200:      7.5037:      0.1163:  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                                                          :    87.69419:      7.6580:      7.8870:     -0.2290:  0/193: 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     :    14.01745:      5.3600:      5.0254:      0.3346:  0/337: 720
+:O=[N+]([O-])c1cc2c(nc3c(CCCC3)c2N)cc1                                                                                        :    31.87900:      5.5200:      5.7191:     -0.1991:  0/109: 24
+:O=[N+]([O-])c1cc2c(nc3c(CCCC3)c2NCc2ccccc2)cc1                                                                               :    25.33767:      5.8000:      5.4651:      0.3349:  0/136: 47
+:O=[N+]([O-])c1cc2nc3c(CCCC3)c(NCc3ccccc3)c2cc1                                                                               :    39.84167:      5.3200:      6.0284:     -0.7084:  0/136: 48
+:O[C@@H]1c2c(nc3c(cccc3)c2N)CCC1                                                                                              :    49.70015:      6.7900:      6.4113:      0.3787:  0/ 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                                            :   119.21373:      9.2840:      9.1112:      0.1728:  0/241: 263
+:S(Cc1ccc(cc1)CSCc1oc(cc1)CN(C)C)Cc1oc(cc1)CN(C)C                                                                             :    54.29963:      6.5850:      6.5899:     -0.0049:  0/142: 672
+:S(Cc1oc(cc1)CN(C)C)CCCCCCCCCCSCc1oc(cc1)CN(C)C                                                                               :    51.21229:      5.8860:      6.4700:     -0.5840:  0/136: 669
+:S(Cc1oc(cc1)CN(C)C)CCCCCSCc1oc(cc1)CN(C)C                                                                                    :    41.81033:      6.0460:      6.1049:     -0.0589:  0/121: 664
+:S(Cc1oc(cc1)CN(C)C)CCCSCc1oc(cc1)CN(C)C                                                                                      :    38.04955:      6.4810:      5.9588:      0.5222:  0/115: 662
+:S(Cc1oc(cc1)CN(C)C)CCN\C=N\CCSCc1oc(cc1)CN(C)C                                                                               :    23.03218:      5.5230:      5.3755:      0.1475:  0/136: 656
+:S=P(N(Cc1ccccc1)C)(c1ccccc1)c1ccccc1                                                                                         :   -40.80176:      2.9210:      2.8962:      0.0248:  0/106: 186
+:[Se]=P(N(Cc1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1                                                                               :   -65.65932:      2.2440:      1.9308:      0.3132:  0/133: 196
+:n1c2c([C@@H]3CC(=C[C@H](C2)C3)CC)c(N)c2cccnc12                                                                               :    37.14352:      6.0680:      5.9236:      0.1444:  0/133: 565
+:o1nc(c2c1cc(NC(=O)C)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   110.06156:      8.5530:      8.7557:     -0.2027:  0/133: 90
+:o1nc(c2c1cc(OC)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                     :    91.30605:      8.0810:      8.0272:      0.0538:  0/118: 88
+:o1nc(c2c1cc(cc2)C(=O)N)CCC1CCN(CC1)Cc1ccccc1                                                                                 :   105.80698:      8.0560:      8.5905:     -0.5345:  0/130: 98
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CC(O)C1CC[N+](CC1)(Cc1ccccc1)C                                                                     :    68.62340:      7.3670:      7.1463:      0.2207:  0/166: 114
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(Cc1ccccc1)C                                                                        :    77.39425:      8.0970:      7.4869:      0.6101:  0/157: 112
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(Cc1oc([N+](=O)[O-])cc1)C                                                           :    93.51175:      7.4950:      8.1129:     -0.6179:  0/196: 125
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)C                                                                                   :    38.40431:      6.0460:      5.9726:      0.0734:  0/124: 128
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC                                                                                  :    38.09592:      6.5530:      5.9606:      0.5924:  0/127: 129
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)Cc1ccc(cc1)C(OC)=O                                                                  :    53.85690:      6.0000:      6.5727:     -0.5727:  0/175: 138
-:BrC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(Br)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                            :   101.13567:      8.5750:      8.4090:      0.1660: 10/229: 315
-:Brc1ccc(cc1)CN1C(=O)C2(N=C1CCCC)CCCC2                                                                                        :    52.41576:      7.1550:      6.5168:      0.6382:  6/106: 183
-:Clc1c2N=C3N(CCCCC3)Cc2ccc1                                                                                                   :    36.04579:      5.8200:      5.8810:     -0.0610:  4/ 73: 13
-:Clc1cc(ccc1Cl)\C=C\1/Oc2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C/1=O                                                    :    94.98500:      8.0970:      8.1701:     -0.0731:  4/211: 268
-:Clc1cc2CN3C(=Nc2cc1)CCCCC3                                                                                                   :    42.95746:      6.3000:      6.1494:      0.1506:  4/ 73: 15
-:Clc1cc2c(cc1)c(NCCN)c1CCCCc1c2                                                                                               :    60.37400:      7.6680:      6.8259:      0.8421:  0/ 85: 173
-:Clc1cc2nc3c(C4CC(=CC(C4)C3)C)c(NCC[N-][NH+]=N)c2cc1                                                                          :    81.57953:      8.0610:      7.6495:      0.4115: 16/148: 579
-:Clc1cc2nc3c(CCCC3)c(NCCCCCCC(=O)NCCc3c4c([nH]c3)cccc4)c2cc1                                                                  :   144.43345:     10.0000:     10.0907:     -0.0907:  4/172: 221
-:Clc1cc2nc3c(CCCC3)c(NCCCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                   :    95.39611:      7.9550:      8.1861:     -0.2311: 12/217: 343
-:Clc1cc2nc3c(CCCC3)c(NCCCNCCCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                                :   112.85094:      8.8120:      8.8640:     -0.0520:  0/178: 154
-:Clc1ccc(cc1)-c1nc2c(cc(cc2)C(=O)NCCCCCCCCNc2c3CCCCc3nc3c2ccc(Cl)c3)c2OCCCc12                                                 :   100.08928:      8.1530:      8.3684:     -0.2154:  6/220: 338
-:Fc1cc2nc3c(CCCC3)c(NCCCCCCC)c2cc1                                                                                            :    74.44760:      7.3500:      7.3725:     -0.0225:  0/ 97: 54
-:Fc1ccc(cc1)C(N1CCN(CC1)CCN1CCCCC1)c1ccc(F)cc1                                                                                :    64.02357:      6.8990:      6.9676:     -0.0686:  0/133: 641
-:N12C(=Nc3c(C1)cccc3)CCCCC2                                                                                                   :    26.14690:      5.4200:      5.4965:     -0.0765:  4/ 76: 12
-:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccc(cc1)-c1ccccc1)CC                                                             :    56.21521:      7.1490:      6.6643:      0.4847:  1/187: 675
-:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccccc1)CC                                                                        :    52.45096:      6.9140:      6.5181:      0.3959:  0/154: 674
-:O(C(=O)N(C)C)c1c2c(CC[C@@H]2[N@@](CC#C)C)ccc1                                                                                :    11.13057:      5.1550:      4.9133:      0.2417:  0/127: 393
-:O(C(=O)N(C)C)c1cc(ccc1)CCN[C@@H](C#C)C                                                                                       :    34.37640:      6.7700:      5.8161:      0.9539:  1/109: 428
-:O(C(=O)N(C)C)c1cc(ccc1)C[C@@H](NCC#C)C                                                                                       :    22.14796:      6.2680:      5.3412:      0.9268:  0/109: 417
-:O(C(=O)N(C)C)c1cc2c(CCC[C@@H]2N)cc1                                                                                          :    35.25139:      5.8300:      5.8501:     -0.0201:  0/100: 365
-:O(C(=O)N(C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                         :    51.34639:      6.6780:      6.4752:      0.2028:  0/148: 450
-:O(C(=O)N(C)c1ccccc1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                :    16.49200:      6.2600:      5.1215:      1.1385:  0/130: 404
-:O(C(=O)N(CCC)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                     :    26.12199:      5.0710:      5.4955:     -0.4245:  0/115: 376
-:O(C(=O)N(CCCCCC)C)c1cc(ccc1)C[C@H]([N@@](CC#C)C)C                                                                            :    20.46644:      5.6990:      5.2759:      0.4231:  0/142: 424
-:O(C(=O)NC)c1cc2c([N@]([C@H]3[N@@](CC[C@@]23C)C)Cc2ccccc2)cc1                                                                 :    67.90609:      6.7940:      7.1184:     -0.3244:  0/172: 527
-:O(C(=O)NCCC)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                        :    32.92547:      5.6230:      5.7598:     -0.1368:  0/106: 383
-:O(C(=O)Nc1c(cccc1CC)CC)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                               :    50.59379:      5.8240:      6.4460:     -0.6220:  0/178: 447
-:O(C(=O)Nc1ccc(cc1)C(C)C)c1cc2c(N[C@@H]3NCC[C@@]23C)cc1                                                                       :    58.59701:      6.9590:      6.7568:      0.2022:  2/154: 477
-:O(C(=O)Nc1ccc(cc1)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                  :    53.71403:      6.8540:      6.5672:      0.2868:  0/169: 432
-:O(C(=O)Nc1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C=O)cc1                                                                   :    48.24693:      6.1080:      6.3549:     -0.2469:  0/166: 652
-:O(C(=O)Nc1ccccc1)c1cc2c(N[C@@H]3NCC[C@]23C)cc1                                                                               :    48.14218:      6.6360:      6.3508:      0.2852:  2/133: 514
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                    :    89.33267:      7.7700:      7.9506:     -0.1806:  0/169: 211
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                  :    93.09345:      8.2480:      8.0967:      0.1513:  0/175: 213
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                :    96.85424:      8.2940:      8.2427:      0.0513:  0/181: 215
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)CN(CC)CC                                                                                      :    15.39268:      4.4340:      5.0788:     -0.6448:  0/115: 626
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@](Cc1ccccc1)CC                                                                            :    23.08787:      6.2440:      5.3777:      0.8663:  0/145: 627
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@](Cc1ccccc1)CCO                                                                           :    21.07948:      5.8510:      5.2997:      0.5513:  0/148: 635
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@]1CCc2c(C1)cccc2                                                                          :    13.28707:      4.2680:      4.9970:     -0.7290:  1/151: 631
-:O(C)c1cc2CC(Cc2cc1OC)CC1CCN(CC1)CCNc1c2CCCCc2cc2c1cccc2                                                                      :   108.63907:      8.2900:      8.7005:     -0.4105:  0/163: 157
-:O(C)c1cc2c(CC\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                                    :    26.25748:      5.2690:      5.5008:     -0.2318:  3/166: 620
-:O(C)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                                     :    26.56774:      6.2010:      5.5128:      0.6882:  3/163: 604
-:O(C)c1ccccc1CC[N@@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@](CCc2ccccc2OC)CC)=CC1=O)CC                                                  :    81.39450:      7.7620:      7.6423:      0.1197:  0/220: 312
-:O(C)c1ccccc1CN(C(C)C)CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OC)C(C)C)C)C                                                 :    77.76516:      7.1400:      7.5013:     -0.3613:  0/226: 80
-:O(C)c1ccccc1C[N@@](CCCCCC(=O)N1CCN(CC1)C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)CC                                                     :    78.89769:      7.5900:      7.5453:      0.0447:  0/208: 288
-:O(C)c1ccccc1C[N@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)C)=CC1=O)C                                                      :    92.50890:      7.1090:      8.0740:     -0.9650:  0/208: 323
-:O(C)c1ccccc1C[N@](CCCCCCNC=1C(=O)C(C)=C(NCCCCCC[N@@](Cc2ccccc2OC)CC)C(=O)C=1C)CC                                             :    84.43529:      8.0220:      7.7604:      0.2616:  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                                                        :    78.12228:      7.6020:      7.5152:      0.0868:  0/199: 585
-:O(CCC)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1OCCC)(CC)C)C)C)(CC)C                                       :    78.12609:      7.7600:      7.5153:      0.2447:  0/256: 76
-:O(CCCCCCCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                        :    40.04081:      6.2920:      6.0361:      0.2559:  3/202: 615
-:O(CCCCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                           :    34.39964:      6.0510:      5.8170:      0.2340:  3/193: 612
-:O(CCCCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                         :    25.91389:      5.4030:      5.4874:     -0.0844:  0/199: 611
-:O(CCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                             :    30.63886:      5.8150:      5.6710:      0.1440:  3/187: 608
-:O(CC[N+](CC)(CC)CC)c1cc(OCC[N+](CC)(CC)CC)c(OCC[N+](CC)(CC)CC)cc1C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                      :    88.85862:      7.6350:      7.9322:     -0.2972:  0/307: 560
-:O1C=CC(=O)c2c1cc(OCCC[N@](Cc1cc(OC(=O)NCCCCCCC)ccc1)C)cc2                                                                    :    78.87341:      7.6780:      7.5444:      0.1336:  0/169: 542
-:O1CCN(CC1)CCCCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                          :    68.19148:      7.3980:      7.1295:      0.2685:  0/193: 697
-:O1CCN(CC1)CCCCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                   :    77.82204:      7.5620:      7.5035:      0.0585:  0/217: 284
-:O1CCN(CC1)CCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                                   :    51.26797:      6.1550:      6.4722:     -0.3172:  0/166: 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                 :    57.60037:      6.2870:      6.7181:     -0.4311:  0/304: 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         :    38.15288:      6.5770:      5.9628:      0.6142:  0/328: 716
-:O1C\C(=C/c2cc(OC)c(OC)c(OC)c2)\C(=O)c2c1cc(OCCCCCCC[N@](Cc1cc(OC(=O)NC)ccc1)C)cc2                                            :    82.27457:      8.0080:      7.6765:      0.3315:  2/241: 271
-:O1[C@@H]2N(c3c(cc(OC(=O)NCC)cc3)[C@@]2(CC1)C)C                                                                               :    67.07972:      7.0860:      7.0863:     -0.0003:  0/130: 456
-:O1[C@@H]2Oc3c(cc(OC(=O)NCC)cc3)[C@@]2(CC1)C                                                                                  :    70.07796:      7.0000:      7.2028:     -0.2028:  0/121: 460
-:O1[C@H]2N(c3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@]2(CC1)C)C                                                                          :    66.63547:      6.8480:      7.0691:     -0.2211:  0/151: 458
-:O1[C@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@]2(CC1)C                                                                             :    69.63371:      7.4440:      7.1855:      0.2585:  0/142: 463
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc(N)cc2                                                                         :    56.21613:      6.5510:      6.6644:     -0.1134:  0/151: 503
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc(OC)cc2                                                                        :    48.96483:      6.7880:      6.3827:      0.4053:  0/154: 493
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc([N+](=O)[O-])cc2                                                              :    46.56742:      6.8300:      6.2896:      0.5404:  0/184: 502
-:O1c2c(ccc(OCC#CC[N@@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)c2c1cccc2                                                                :    47.75618:      6.6780:      6.3358:      0.3422:  0/178: 280
-:O1c2c(ccc(OCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)c2c1cccc2                                                                  :    78.31629:      7.4320:      7.5227:     -0.0907:  0/175: 258
-:O1c2c(ccc(OCCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)c2)C(=O)c2c1cccc2                                                            :    86.09431:      7.0000:      7.8248:     -0.8248:  0/193: 529
-:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NC)ccc3)CCC)c2)C(=O)c2c1cccc2                                                                :    66.70009:      8.3980:      7.0716:      1.3264:  0/178: 552
-:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCCC)ccc3)C)c2)C(=O)c2cccnc12                                                                :    79.02002:      8.0510:      7.5501:      0.5009:  0/181: 536
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc(ccc2)C)C)C1=O                                                                   :    50.61725:      6.9140:      6.4469:      0.4671:  0/169: 498
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2C)C)C1=O                                                                     :    51.05491:      6.4370:      6.4639:     -0.0269:  0/163: 497
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2[N+](=O)[O-])C)C1=O                                                          :    40.21377:      6.0060:      6.0428:     -0.0368:  1/196: 494
-:O1c2cc(OC)ccc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2)C)C1=O                                                                          :    39.30330:      6.0500:      6.0075:      0.0425:  0/148: 491
-:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NCCCC)ccc3)C)ccc2C=CC1=O                                                                         :    85.28872:      7.8540:      7.7935:      0.0605:  0/154: 540
-:O=C(CCC1CC[N+](CC1)(Cc1ccccc1)C)c1cc2c(cc(cc2)C)cc1                                                                          :    59.71068:      7.3010:      6.8001:      0.5009:  0/151: 148
-:O=C(CCC1CC[N+](CC1)(Cc1ccccc1)C)c1nn(cc1)-c1ccccc1                                                                           :    70.52941:      7.6580:      7.2203:      0.4377:  4/148: 150
-:O=C(N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1)(CC)C)C)C)CCCCC[N+](Cc1ccccc1)(CC)C                                                 :    84.79155:      7.4300:      7.7742:     -0.3442:  0/226: 72
-:O\1c2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1cc2c(cc1)cccc2                                                :   106.74805:      8.6800:      8.6270:      0.0530:  0/229: 265
-:O\1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1c2c(ccc1)cccc2                                                    :    98.53538:      8.1640:      8.3080:     -0.1440:  0/217: 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                                                :   111.69217:      8.5240:      8.8190:     -0.2950:  0/229: 260
-:S(Cc1ccc(cc1)-c1ccc(cc1)CSCc1oc(cc1)CN(C)C)Cc1oc(cc1)CN(C)C                                                                  :    58.06388:      6.7450:      6.7361:      0.0089:  1/175: 673
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCCCSCc1oc(cc1)CN(C)C                                                                                :    49.33190:      6.3370:      6.3970:     -0.0600:  0/133: 668
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCCSCc1oc(cc1)CN(C)C                                                                                 :    47.45151:      6.3280:      6.3240:      0.0040:  0/130: 667
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCSCc1oc(cc1)CN(C)C                                                                                  :    45.57111:      6.2150:      6.2509:     -0.0359:  0/127: 666
-:S(Cc1oc(cc1)CN(C)C)CCCCCCSCc1oc(cc1)CN(C)C                                                                                   :    43.69072:      6.1310:      6.1779:     -0.0469:  0/124: 665
-:S(Cc1oc(cc1)CN(C)C)CCN/C(/[N+](=O)[O-])=C/NCCSCc1oc(cc1)CN(C)C                                                               :    62.69988:      7.1310:      6.9162:      0.2148:  9/184: 654
-:S(Cc1oc(cc1)CN(C)C)CCSCc1oc(cc1)CN(C)C                                                                                       :    36.16916:      6.3010:      5.8858:      0.4152:  0/112: 661
-:[Se]=P(N(Cc1ccccc1)CC)(c1ccccc1)c1ccccc1                                                                                     :   -65.99286:      2.1800:      1.9178:      0.2622:  0/115: 195
-:n1c2c(CCCC2)c(N)c2c1cccc2                                                                                                    :    43.42391:      6.8330:      6.1675:      0.6655:  1/ 73: 43
-:n1c2c(CCCC2)c(NCCCCCCC)c2cc(ccc12)C                                                                                          :    52.56888:      6.4100:      6.5227:     -0.1127:  2/103: 49
-:n1c2c([C@@H]3CC(=C[C@H](C2)C3)C)c(N)c2cccnc12                                                                                :    39.58075:      6.0920:      6.0183:      0.0737:  0/130: 564
-:o1nc(c2c1c(OC)ccc2)CCC1CCN(CC1)Cc1ccccc1                                                                                     :    88.93011:      8.1490:      7.9350:      0.2140:  0/118: 89
-:o1nc(c2c1cc(O)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                      :    88.54458:      7.5850:      7.9200:     -0.3350:  0/115: 95
-:o1nc(c2cc(C)c(cc12)C)CCC1CCN(CC1)Cc1ccccc1                                                                                   :    85.32253:      8.2370:      7.7949:      0.4421:  2/124: 86
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CC(OC)C1CC[N+](CC1)(Cc1ccccc1)C                                                                    :    68.94176:      6.9210:      7.1586:     -0.2376:  0/169: 116
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC1CC1                                                                              :    65.47940:      6.9590:      7.0242:     -0.0652:  0/139: 132
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC1CCC1                                                                             :    67.35979:      7.3980:      7.0972:      0.3008:  0/142: 133
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC=C                                                                                :    39.52929:      6.2680:      6.0163:      0.2517:  0/133: 130
#:Brc1cc(ccc1)C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                              :   -24.03326:      3.9390:      3.5475:      0.3915:  4/136: 200
#:Brc1cc2onc(c2cc1)CCC1CCN(CC1)Cc1ccccc1                                                                                       :    61.19619:      7.3010:      6.8578:      0.4432:  9/109: 96
#:Brc1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                                :   -32.72283:      3.1610:      3.2100:     -0.0490:  4/130: 199
#:ClC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(Cl)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                            :    99.58287:      8.5160:      8.3487:      0.1673:  3/229: 314
#:Clc1c2CN3C(=Nc2ccc1)CCCCC3                                                                                                   :    42.26635:      5.7700:      6.1226:     -0.3526:  4/ 73: 16
#:Clc1c2c(nc3c(CCCC3)c2NCCCCCC(=O)NCCc2c3c([nH]c2)cccc3)ccc1                                                                   :   125.75969:      9.0600:      9.3654:     -0.3054:  1/169: 222
#:Clc1c2nc3c(CCCC3)c(N)c2ccc1                                                                                                  :    58.52752:      7.1600:      6.7541:      0.4059:  0/ 76: 17
#:Clc1cc2c(cc1)c(NCCCN1CCC(CC1)CC1Cc3cc(OC)c(OC)cc3C1)c1CCCCc1c2                                                               :   101.36058:      8.9750:      8.4178:      0.5572:  3/181: 163
#:Clc1cc2nc3c(C4CC(=CC(C4)C3)CC)c(NCC[N-][NH+]=N)c2cc1                                                                         :    79.14230:      7.8630:      7.5548:      0.3082: 16/151: 580
#:Clc1cc2nc3c(CCCC3)c(NCCCCCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                 :    99.15689:      7.8540:      8.3322:     -0.4782: 12/223: 345
#:Clc1cc2nc3c(CCCC3)c(NCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                     :    91.63533:      7.7800:      8.0400:     -0.2600: 12/211: 341
#:Clc1cc2nc3c(CCCC3)c(NCCCNCCCCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                               :   114.73133:      8.5900:      8.9371:     -0.3471:  0/181: 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                  :    91.80477:      8.1840:      8.0466:      0.1374:  0/316: 561
#:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)CC)c(N)c2cc1                                                                             :    65.39193:      7.6400:      7.0208:      0.6192:  0/136: 8
#:Clc1ccc(cc1)-c1nc2c(cc(cc2)C(=O)NCCCCCCCNc2c3CCCCc3nc3c2ccc(Cl)c3)c2OCCCc12                                                  :    98.20889:      7.7380:      8.2953:     -0.5573:  6/217: 337
#:Clc1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                                :   -27.34971:      3.1610:      3.4187:     -0.2577:  0/130: 202
#:FC(F)(F)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1C(F)(F)F)(CC)C)C)C)(CC)C                                 :    97.19785:      7.9300:      8.2561:     -0.3261:  8/274: 74
#:FC(F)(F)c1ccccc1[C@@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                   :    58.19024:      6.6460:      6.7410:     -0.0950:  3/169: 679
#:Fc1cc2nc3c(CCCC3)c(N)c2cc1                                                                                                   :    62.28838:      7.0600:      6.9002:      0.1598:  0/ 76: 25
#:Fc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)CC)c(N)c2cc1                                                                              :    66.64693:      6.9700:      7.0695:     -0.0995:  1/136: 4
#:O(C(=O)N(C)C)c1c2c(CC[C@@H]2N)ccc1                                                                                           :    32.67989:      6.3370:      5.7502:      0.5868:  0/ 97: 362
#:O(C(=O)N(C)C)c1c2c(CC[C@@H]2NCC#C)ccc1                                                                                       :    25.98772:      5.6020:      5.4903:      0.1117:  0/109: 391
#:O(C(=O)N(C)C)c1cc(ccc1)CCN                                                                                                   :    23.75900:      6.6380:      5.4038:      1.2342:  0/ 76: 405
#:O(C(=O)N(C)C)c1cc(ccc1)CC[N@@](CC#C)C                                                                                        :    16.89874:      6.0710:      5.1373:      0.9337:  0/106: 414
#:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2N(C)C)cc1                                                                                       :    31.76202:      5.6680:      5.7146:     -0.0466:  0/109: 402
#:O(C(=O)N(C)C1CCCCC1)c1cc(ccc1)C[C@@H]([N@@](CC#C)C)C                                                                         :    32.02790:      5.2010:      5.7249:     -0.5239:  0/148: 427
#:O(C(=O)N(C)C1CCCCC1)c1cc2c(CC[C@@H]2N)cc1                                                                                    :    54.13171:      5.4020:      6.5834:     -1.1814:  0/118: 354
#:O(C(=O)N(C)c1ccc(OC)cc1)c1cc2c(CC[C@@H]2N)cc1                                                                                :    28.92852:      6.5230:      5.6045:      0.9185:  0/130: 355
#:O(C(=O)N(C)c1ccc(OC)cc1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                            :    22.23634:      6.0660:      5.3446:      0.7214:  0/142: 381
#:O(C(=O)N(C)c1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                  :    41.15957:      6.1610:      6.0796:      0.0814:  0/169: 451
#:O(C(=O)N(CC)C1CCCCC1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                               :    45.00231:      4.7470:      6.2288:     -1.4818:  0/133: 385
#:O(C(=O)N(CCC)C)c1cc2c(CC[C@H]2NCC#C)cc1                                                                                      :    30.23691:      4.9670:      5.6554:     -0.6884:  0/115: 375
#:O(C(=O)N(CCCCCC)C)c1cc2c(CC[C@@H]2N)cc1                                                                                      :    38.45534:      6.2760:      5.9746:      0.3014:  0/112: 353
#:O(C(=O)N(Cc1ccccc1)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                               :    31.19422:      5.7500:      5.6925:      0.0575:  0/133: 386
#:O(C(=O)NC)c1cc2c(N[C@H]3[N@@](CC[C@@]23C)C)cc1                                                                               :    59.70604:      7.2460:      6.7999:      0.4461:  1/130: 524
#:O(C(=O)Nc1ccc(cc1)C(C)C)c1cc2c(N([C@@H]3NCC[C@@]23C)C)cc1                                                                    :    56.22755:      6.4890:      6.6648:     -0.1758:  1/163: 474
#:O(C(=O)Nc1ccccc1)c1cc2c(N(C3N(CC[C@@]23C)C)Cc2ccccc2)cc1                                                                     :    45.44875:      6.6100:      6.2462:      0.3638:  2/163: 649
#:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                 :    94.97384:      8.2810:      8.1697:      0.1113:  0/178: 214
#:O(C)c1c(OC)cc(cc1OC)C(=O)NNc1c2CCCCc2nc2c1cccc2                                                                              :    61.25445:      6.4130:      6.8601:     -0.4471:  0/139: 205
#:O(C)c1c2c(nc3c(CCCC3)c2N)ccc1                                                                                                :    47.85132:      6.2100:      6.3395:     -0.1295:  0/ 85: 29
#:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)CN(Cc1cc([NH+](O)[O-])ccc1)C                                                                  :    15.87875:      5.3700:      5.0977:      0.2723:  5/175: 632
#:O(C)c1cc2c(CC(CC3CCN(CC3)CCNc3c4CCCCc4cc4c3cccc4)C2=O)cc1OC                                                                  :   105.87406:      8.3940:      8.5931:     -0.1991:  3/175: 159
#:O(C)c1cc2c(CC(CCC3CC[N+](CC3)(Cc3ccccc3)C)C2=O)cc1OC                                                                         :    70.23960:      6.6020:      7.2090:     -0.6070:  1/154: 151
#:O(C)c1ccc(cc1)\C=N\[C@@]1/2CC(=C[C@@H](CC=3NC(=O)C=CC1=3)\C\2=C/C)C                                                          :    69.63151:      7.5090:      7.1854:      0.3236:  0/193: 584
#:O(C)c1ccccc1CN(CCCCCC(=O)N(C(C)C)CCCCCCCCN(C(C)C)C(=O)CCCCCN(Cc1ccccc1OC)CC)CC                                               :    75.01954:      7.7400:      7.3947:      0.3453:  0/232: 71
#:O(C)c1ccccc1C[N+](CCCCCCOCCCCCCCCOCCCCCC[N+](Cc1ccccc1OC)(CC)C)(CC)C                                                         :    49.83748:      7.1100:      6.4166:      0.6934:  0/202: 82
#:O(C)c1ccccc1C[N@@](CCCCCC(=O)N1Cc2c3c(C1)ccc1CN(Cc(c13)cc2)C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)CC                                 :    83.76351:      8.3160:      7.7343:      0.5817:  5/268: 292
#:O(C)c1ccccc1C[N@@](CCCCCCCNC1=CC(=O)C(NCCCCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                 :    84.34509:      8.1080:      7.7569:      0.3511:  0/220: 311
#:O(C)c1ccccc1C[N@@](CCCCCCN1CCN(CCCCCC[N@@](Cc2ccccc2OC)CC)C1=O)CC                                                            :    75.70305:      7.1400:      7.4212:     -0.2812:  0/187: 296
#:O(C)c1ccccc1C[N@@](CCCCNC1=CC(=O)C(NCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                       :    73.06274:      7.8660:      7.3187:      0.5473:  0/202: 309
#:O(C)c1ccccc1C[N@](CCCCCCNc1ccc(NCCCCCC[N@@](Cc2ccccc2OC)CC)cc1)CC                                                            :    72.26795:      7.3720:      7.2878:      0.0842:  0/190: 318
#:O(C)c1ccccc1C[N@](CCCCCNC1=CC(=O)C(NCCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                      :    86.00250:      8.6270:      7.8213:      0.8057:  0/208: 310
#:O(C)c1ccccc1C[N@](CCCNC1=CC(=O)C(NCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                          :    78.48093:      8.6480:      7.5291:      1.1189:  0/196: 320
#:O(CCC[N@](Cc1cc(OC(=O)NC)ccc1)C)c1ccccc1                                                                                     :    44.52840:      7.0990:      6.2104:      0.8886:  0/118: 277
#:O(CC[N+](CC)(CC)CC)c1cc(cc(OCC[N+](CC)(CC)CC)c1)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                       :    87.78857:      7.8010:      7.8906:     -0.0896:  0/256: 558
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1cc(ccc1)C[N@@](Cc1ccccc1)C                                                                    :    30.71901:      5.6950:      5.6741:      0.0209:  1/166: 506
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1cc(ccc1)C[N@@](Cc1ccccc1)CC                                                                   :    30.41062:      5.7990:      5.6621:      0.1369:  1/169: 507
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                                    :    30.71901:      5.9100:      5.6741:      0.2359:  1/166: 505
#:O1CCN(CC1)CCCCCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                         :    70.07187:      7.1550:      7.2025:     -0.0475:  0/196: 698
#:O1CCN(CC1)CCCCCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                  :    79.70243:      7.5330:      7.5766:     -0.0436:  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              :    51.61018:      6.5240:      6.4855:      0.0385:  0/313: 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~:    59.44882:      6.0760:      6.7899:     -0.7139:  0/352: 717
#:O1Cc2c3c(nccc3cc(OC)c2OC)[C@@]1(OC)CC=C                                                                                      :    31.62440:      4.0000:      5.7092:     -1.7092:  4/112: 701
#:O1[C@H]2N(c3c(cc(OC(=O)NC)cc3)[C@]2(CC1)C)C                                                                                  :    69.44448:      7.2520:      7.1782:      0.0738:  0/127: 455
#:O1[C@H]2Oc3c(cc(OC(=O)NCC)cc3)[C@]2(CC1)C                                                                                    :    70.81879:      6.3130:      7.2315:     -0.9185:  0/121: 461
#:O1[C@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@](C2)(C1)C                                                                           :    73.14246:      7.4200:      7.3218:      0.0982:  0/148: 469
#:O1c2c([C@H]3[N@@](CC[C@H]3C1)C)cccc2OC(=O)NCC                                                                                :    55.86893:      6.3770:      6.6509:     -0.2739:  1/130: 600
#:O1c2c(cc(OC)c(OC)c2)C(=O)C=C1c1cc(ccc1)C[N@@](Cc1ccccc1)C                                                                    :    19.40372:      5.6440:      5.2346:      0.4094:  0/166: 508
#:O1c2c(cc(OC)c(OC)c2)C(=O)c2c1cc(OCCCCCCC[N@@](Cc1ccccc1)C)cc2                                                                :    49.15250:      5.6350:      6.3900:     -0.7550:  0/178: 240
#:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3OC)CC)c2)C(=O)c2c1cccc2                                                                     :    36.40756:      5.5020:      5.8950:     -0.3930:  0/163: 251
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)C(C)C)c2)C(=O)c2c1cccc2                                                           :    69.40334:      7.0000:      7.1766:     -0.1766:  0/193: 554
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)CC)c2)C(=O)c2c1cccc2                                                              :    66.95654:      8.0660:      7.0815:      0.9845:  0/184: 548
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)CCC)c2)C(=O)c2c1cccc2                                                             :    68.83693:      7.1550:      7.1546:      0.0004:  0/187: 549
#:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCC)ccc3)C)c2)C(=O)c2c1cccc2                                                                  :    74.81196:      7.8860:      7.3866:      0.4994:  0/175: 531
#:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCC)ccc3)C)c2)C(=O)c2c1cccc2                                                                 :    76.69235:      7.5530:      7.4597:      0.0933:  0/178: 532
#:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc([N+](=O)[O-])ccc2)C)C1=O                                                        :    50.71522:      6.4340:      6.4507:     -0.0167:  0/202: 495
#:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccc(cc2)C)C)C1=O                                                                   :    50.61725:      6.5090:      6.4469:      0.0621:  0/169: 486
#:O1c2cc(OC)ccc2C=C(c2cc(ccc2)C[N@@](Cc2ccccc2)C)C1=O                                                                          :    39.30330:      5.6400:      6.0075:     -0.3675:  0/148: 490
#:O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=NC12CCCC2)CCCC                                                                              :    44.42015:      6.8680:      6.2062:      0.6618:  0/139: 176
#:O=C1N(Cc2ccc(cc2)-c2ccccc2C#N)C(=NC12CCCC2)CCCC                                                                              :    47.86195:      7.0840:      6.3399:      0.7441:  2/139: 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                                                        :    84.09168:      7.5090:      7.7470:     -0.2380:  0/199: 582
#:S(=O)(=O)(Nc1cc2onc(c2cc1)CCC1CCN(CC1)Cc1ccccc1)c1ccccc1                                                                     :    69.64008:      7.8540:      7.1858:      0.6682: 11/166: 92
#:S(Cc1oc(cc1)CN(C)C)CCCCSCc1oc(cc1)CN(C)C                                                                                     :    39.92994:      6.6780:      6.0318:      0.6462:  0/118: 663
#:S(Cc1oc(cc1)CN(C)C)CCNc1cc(NCCSCc2oc(cc2)CN(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]                                               :    68.14365:      7.5530:      7.1276:      0.4254:  4/232: 659
#:S1SCCC1CCCCC(=O)NCCCCCCNc1c2CCCCc2nc2c1cccc2                                                                                 :    91.33770:      7.5210:      8.0285:     -0.5075:  5/130: 169
#:S1SCCC1CCCCC(=O)NCCCCCNc1c2CCCCc2nc2c1cccc2                                                                                  :    89.45731:      7.4160:      7.9554:     -0.5394:  5/127: 168
#:S1SCCC1CCCCC(=O)NCCNc1c2CCCCc2nc2c1cccc2                                                                                     :    83.81613:      7.0130:      7.7363:     -0.7233:  5/118: 165
#:S=P(NCc1ccccc1)(c1ccccc1)c1ccccc1                                                                                            :   -38.19287:      4.0000:      2.9976:      1.0024:  0/ 97: 187
#:n1c2c(CCCC2)c(N)c2CCCCc12                                                                                                    :    56.28159:      6.4400:      6.6669:     -0.2269:  1/ 73: 42
#:n1c2c(CCCC2)c(N)c2c1cc(cc2)C                                                                                                 :    46.29425:      7.0000:      6.2790:      0.7210:  1/ 82: 21
#:n1c2c(CCCC2)c(NCCCCCCC)c2c1cc(cc2)C                                                                                          :    58.45347:      6.8900:      6.7513:      0.1387:  1/103: 50
#:n1c2c([C@@H]3CC(=C[C@H](C2)C3)CC)c(N)c2c1cncc2                                                                               :    42.65438:      6.1780:      6.1376:      0.0404:  0/133: 566
#:o1nc(c2c1cc1CC(=O)Nc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   116.99276:      9.0220:      9.0249:     -0.0029:  0/133: 109
#:o1nc(c2c1cc1NC(=O)CCc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                               :   113.37192:      9.2440:      8.8843:      0.3597:  1/136: 110
#:o1nc(c2c1cc1NC(=O)Cc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   121.24580:      9.4810:      9.1901:      0.2909:  1/133: 107
#:o1nc(c2cc(ccc12)C)CCC1CCN(CC1)Cc1ccccc1                                                                                      :    77.80352:      8.1080:      7.5028:      0.6052:  2/115: 85
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(CC(OC(C)(C)C)=O)C                                                                  :    79.51495:      7.1020:      7.5693:     -0.4673:  0/175: 127
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(CCOc1ccccc1)C                                                                      :    60.87441:      6.4090:      6.8453:     -0.4363:  0/163: 123
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCCCC1CC[N+](CC1)(Cc1ccccc1)C                                                                      :    81.15503:      6.9590:      7.6330:     -0.6740:  0/163: 113
#:s1c2cc(OC)c(OC)cc2cc1C(=O)C=C1CC[N+](CC1)(Cc1ccccc1)C                                                                        :    74.31566:      6.2840:      7.3673:     -1.0833:  0/157: 118
#:s1nc(c2c1cccc2)CCC1CCN(CC1)Cc1ccccc1                                                                                         :    65.31672:      7.0040:      7.0178:     -0.0138:  2/106: 103
