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


Optimization based on the traditional correlation coefficient (r2)


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

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


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

Split Quality (TRN,TST) = 15,6731

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   4.63389 c1=   0.04648
InvTraining set: c0=   4.93363 c1=   0.04227
Calibration set: c0=   4.98503 c1=   0.04094

Slope and intesept calculated with subtraining set give the model:

Endpoint =   4.6338866 ( 0.0083727) +    0.0464806 ( 0.0001545) * DCW(3,35)

Statistical characteristics of the model:

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

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

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

                                 : Train  :InvTrain: Calib 
                                 :     103:     101:     101
                                 :  0.8917:  0.8236:  0.7988
                                1:  0.0018:  0.0002:  0.0352
                                2:  0.0039:  0.0128:  0.0141
                                3:  0.0127:  0.0027:  0.0578
                                4:  0.0024:  0.0137:  0.0030
                                5:  0.0087:  0.0485:  0.0080
                                6:  0.1311:  0.0060:  0.0090
                                7:  0.0109:  0.0002:  0.0393
                                8:  0.0091:  0.0064:  0.0043
                                9:  0.0140:  0.0380:  0.0009
                               10:  0.0037:  0.0343:  0.0244
Rr2, i.e. average randomized R   :  0.0198:  0.0163:  0.0196
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.8818:  0.8154:  0.7889:

 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          =    0.7988
r02         =    0.7930
rr02        =    0.7810
(r2-r02)/r2 =    0.0073 should be < 0.1 [1]
(r2-rr02)/r2=    0.0223 should be < 0.1 [1]
k           =    0.9832 should be 0.85 <  k < 1.15 [1]
kk          =    1.0100 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7378 should be > 0.5 [2]

n           =     101
r2          =    0.7988
r02         =    0.7810
rr02        =    0.7930
(r2-r02)/r2 =    0.0223 should be < 0.1 [1]
(r2-rr02)/r2=    0.0073 should be < 0.1 [1]
k           =    1.0100 should be 0.85 <  k < 1.15 [1]
kk          =    0.9832 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.6922 should be > 0.5 [2]

Average Rm2 = 0.7150 should be larger 0.5 [3]
Delta Rm2 = 0.0455 should be lower 0.2 [3]

        :  n :  R2   :  CCC  :  IIC  :  Q2   :     s  :    MAE :  F     
Training: 103: 0.8917: 0.9428: 0.8908: 0.8876:   0.431:   0.353:      832
InvTrain: 101: 0.8236: 0.9034: 0.5922: 0.8125:   0.485:   0.378:      462
Calib   : 101: 0.7988: 0.8909: 0.8937: 0.7910:   0.587:   0.472:      393

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

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

 :SMILES                                                                                                                       :         DCW:        Expr:        Calc:   Expr-Calc:Blk/All: ID 
+:Clc1c2nc3[C@H]4CC[C@@H](c3c(N)c2ccc1)C4                                                                                      :    53.61327:      7.0700:      7.1259:     -0.0559:  2/109: 34
+:Clc1cc(cc(Cl)c1)\C=C\1/Oc2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C/1=O                                                  :    65.55988:      7.3510:      7.6811:     -0.3301:  9/217: 269
+:Clc1cc2c(nc3c(CCCC3)c2N)cc1                                                                                                  :    37.90117:      6.2600:      6.3956:     -0.1356:  1/ 76: 19
+:Clc1cc2c(nc3c([C@H]4CC(=C[C@@H](C3)C4)CC)c2N)cc1                                                                             :    51.76891:      6.3720:      7.0401:     -0.6681:  0/136: 10
+:Clc1cc2nc3c(CCCC3)c(NCCCNCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                                  :    90.53923:      8.6680:      8.8422:     -0.1742: 18/172: 156
+:Clc1cc2nc3c(CCCC3)c(NCc3ccccc3)c2cc1                                                                                         :    41.98869:      6.7700:      6.5855:      0.1845:  1/103: 46
+:Clc1cc2nc3c(CCCC3)c(NNC(=O)CCCCCNC(=O)c3cc(OCC[N+](CC)(CC)CC)cc(OCC[N+](CC)(CC)CC)c3)c2cc1                                   :    77.82120:      8.1710:      8.2511:     -0.0801:  4/265: 559
+:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)C)c(N)c2cc1                                                                              :    53.81344:      6.9100:      7.1352:     -0.2252:  0/133: 2
+:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)C)c(NCCCl)c2cc1                                                                          :    59.43944:      7.3640:      7.3967:     -0.0327:  3/142: 578
+:FC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(F)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                              :    84.76107:      8.2870:      8.5736:     -0.2866:  7/229: 313
+:Fc1c2c(nc3c(CCCC3)c2N)ccc1                                                                                                   :    37.76585:      7.1100:      6.3893:      0.7207:  3/ 76: 26
+:Fc1ccc(cc1)C(N1CCN(CC1)CCN1CCOCC1)c1ccc(F)cc1                                                                                :    47.41487:      6.5460:      6.8378:     -0.2918:  8/133: 640
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1cc([N+](=O)[O-])ccc1)CC                                                          :    47.74650:      6.7190:      6.8532:     -0.1342:  0/196: 681
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccc([N+](=O)[O-])cc1)CC                                                          :    47.74650:      6.5100:      6.8532:     -0.3432:  0/196: 682
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1cccnc1)CC                                                                        :    43.58597:      6.8010:      6.6598:      0.1412:  0/154: 676
+:O(C(=O)C=1[C@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccccc1[N+](=O)[O-])CC                                                             :    42.19340:      6.4710:      6.5951:     -0.1241:  1/190: 680
+:O(C(=O)N(C)C)c1c2c(CC[C@@H]2NC)ccc1                                                                                          :    21.65783:      6.2920:      5.6406:      0.6514:  0/100: 364
+:O(C(=O)N(C)C)c1cc(ccc1)CCNC                                                                                                  :    10.90237:      6.5530:      5.1406:      1.4124:  0/ 79: 408
+:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                       :    18.71853:      5.6480:      5.5039:      0.1441:  0/109: 370
+:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2[N@@](CC#C)CC)cc1                                                                               :     7.34418:      4.7470:      4.9752:     -0.2282:  2/130: 390
+:O(C(=O)N(C)C1CCCCC1)c1cc(ccc1)C[C@@H](NCC#C)C                                                                                :    33.44906:      5.4440:      6.1886:     -0.7446:  0/130: 420
+:O(C(=O)N(CC)C)c1c2c(ccc1)[C@@H](NCC#C)CC2                                                                                    :    20.47878:      5.6680:      5.5858:      0.0822:  0/118: 374
+:O(C(=O)N(CC)C)c1cc2c(CC[C@@H]2NCCC)cc1                                                                                       :    16.53921:      5.4440:      5.4026:      0.0414:  0/109: 361
+:O(C(=O)N(CCC)C)c1cc(ccc1)C[C@@H]([N@@](CC#C)C)C                                                                              :     3.14956:      4.4800:      4.7803:     -0.3003:  0/133: 416
+:O(C(=O)N(CCCC)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                    :    19.70772:      5.0320:      5.5499:     -0.5179:  0/118: 379
+:O(C(=O)N(CCCC)C)c1cc2c(CC[C@H]2NCC#C)cc1                                                                                     :    20.05825:      4.9360:      5.5662:     -0.6302:  0/118: 378
+:O(C(=O)NC)c1c2CC[C@H]3[C@H]([N@@](CC3)C)c2ccc1                                                                               :    58.58644:      7.7620:      7.3570:      0.4050:  0/133: 597
+:O(C(=O)NCC)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                           :    39.25818:      7.0270:      6.4586:      0.5684:  0/142: 473
+:O(C(=O)NCCC)c1cc2c(CC[C@@H]2N)cc1                                                                                            :    30.77666:      5.8300:      6.0644:     -0.2344:  0/ 94: 357
+:O(C(=O)NCCCCCC)c1cc2c(C[C@H]3[N@](CC[C@@]23C)CC)cc1                                                                          :    53.59326:      7.6990:      7.1249:      0.5741:  0/148: 710
+:O(C(=O)Nc1c(cccc1C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                 :    33.86350:      6.1050:      6.2079:     -0.1029:  0/172: 440
+:O(C(=O)Nc1cc(cc(c1)C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                               :    39.56993:      7.1080:      6.4731:      0.6349:  0/178: 433
+:O(C(=O)Nc1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1C                                                                    :    31.46974:      6.5850:      6.0966:      0.4884:  0/163: 445
+:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                   :    74.83073:      7.7400:      8.1121:     -0.3721:  3/172: 212
+:O(C)c1cc(OC)ccc1\C=N\[C@@]1/2CC(=C[C@@H](CC=3NC(=O)C=CC1=3)\C\2=C/C)C                                                        :    71.66232:      7.0760:      7.9648:     -0.8888:  1/199: 587
+:O(C)c1cc(ccc1O)\C=N\[C@@]1/2CC(=C[C@@H](CC=3NC(=O)C=CC1=3)\C\2=C/C)C                                                         :    63.35273:      7.7960:      7.5786:      0.2174:  2/196: 581
+:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@@](CC#C)C                                                                                 :     1.50515:      4.5650:      4.7038:     -0.1388:  0/127: 630
+:O(C)c1cc2c(CC(CC3CCN(CC3)Cc3ccccc3)C2=O)cc1OC                                                                                :    56.55979:      7.6360:      7.2628:      0.3732:  2/133: 648
+:O(C)c1cc2nc3c(CCCC3)c(NCCCCCCC)c2cc1                                                                                         :    48.86001:      6.3400:      6.9049:     -0.5649:  0/106: 53
+:O(C)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                            :   -20.03665:      3.1800:      3.7026:     -0.5226:  1/145: 204
+:O(C)c1ccc(cc1)C[N@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccc(OC)cc2)CC)=CC1=O)CC                                                :    68.30205:      7.2920:      7.8086:     -0.5166:  0/226: 326
+:O(C)c1ccc(cc1)[C@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                      :    48.37725:      6.9790:      6.8825:      0.0965:  0/163: 686
+:O(C)c1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                              :   -25.74308:      3.6020:      3.4373:      0.1647:  1/139: 203
+:O(C)c1ccccc1CN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OC)CC)C)C)CC                                                       :    57.61082:      7.7300:      7.3117:      0.4183:  0/208: 67
+:O(C)c1ccccc1C[N+](CCCCCC(=O)N(C(C)C)CCCCCCCCN(C(C)C)C(=O)CCCCC[N+](Cc1ccccc1OC)(CC)C)(CC)C                                   :    64.67604:      8.0900:      7.6401:      0.4499:  0/268: 79
+:O(C)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1OC)(CC)C)C)C)(CC)C                                           :    66.42516:      7.9200:      7.7214:      0.1986:  0/244: 75
+:O(C)c1ccccc1C[N@@](C(C)C)CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)C(C)C)=CC1=O                                             :    60.20529:      7.8890:      7.4323:      0.4567:  0/232: 324
+:O(C)c1ccccc1C[N@@](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)C)C)CC                                               :    58.07303:      7.7930:      7.3332:      0.4598:  0/226: 286
+:O(C)c1ccccc1C[N@@](CCCCCCN1C(=O)c2c3c(ccc4c3c(cc2)C(=O)N(CCCCCC[N@@](Cc2ccccc2OC)CC)C4=O)C1=O)CC                             :    98.34637:      9.4320:      9.2051:      0.2269:  5/280: 299
+:O(C)c1ccccc1C[N@@](CCCCCCN1CC(=O)N(CC1=O)CCCCCC[N@@](Cc1ccccc1OC)CC)CC                                                       :    68.99018:      7.7990:      7.8406:     -0.0416:  0/202: 294
+:O(C)c1ccccc1C[N@@](Cc1ccc(cc1)C(=O)c1cc(OC)c(OC)cc1)C                                                                        :    14.88256:      5.4310:      5.3256:      0.1054:  0/154: 633
+:O(C)c1ccccc1C[N@](CCC[N@](CCCNCCC[n+]1c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)C)C                                                :    49.92347:      6.0210:      6.9544:     -0.9334: 10/229: 307
+:O(C)c1ccccc1[C@@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                       :    46.82637:      6.6310:      6.8104:     -0.1794:  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                                                       :    59.53940:      7.5090:      7.4013:      0.1077:  0/202: 593
+:O(CCC)c1ccccc1CN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OCCC)CC)C)C)CC                                                   :    54.78401:      7.4700:      7.1803:      0.2897:  0/220: 68
+:O(CCCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                          :    19.29017:      5.7930:      5.5305:      0.2625:  3/196: 609
+:O(CCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                           :    17.67408:      5.5380:      5.4554:      0.0826:  3/193: 607
+:O1CCCc2c1nc1c(cccc1)c2N                                                                                                      :    26.13292:      6.5800:      5.8486:      0.7314:  1/ 67: 38
+:O1CCN(CC1)CCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                            :    56.46393:      7.2220:      7.2584:     -0.0364:  2/187: 695
+:O1CCN(CC1)CCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                     :    56.53257:      7.6760:      7.2616:      0.4144:  3/211: 282
+:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1C(C)(C)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](O)[C@H]([C@@H](N(C)C)C)[C@]2(CC1=O)C)C)C           :    29.72274:      6.4550:      6.0154:      0.4396:  4/322: 715
+:O1[C@@H]2N(c3c(cc(OC(=O)NC)cc3)[C@@]2(CC1)C)C                                                                                :    55.61373:      7.5690:      7.2188:      0.3502:  0/127: 454
+:O1[C@@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@@](C2)(C1)C                                                                         :    54.46672:      7.0130:      7.1655:     -0.1525:  5/148: 470
+:O1[C@H]2N(c3c(cc(OC(=O)NC)cc3)[C@@]2(CC1)C)C                                                                                 :    55.96426:      7.5690:      7.2351:      0.3339:  0/127: 453
+:O1c2c(ccc(OC)c2)C(=O)C=C1c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                                        :     8.66085:      4.0940:      5.0364:     -0.9424:  1/154: 511
+:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3)C)c2)C(=O)c2c1cccc2                                                                        :    34.11135:      5.5500:      6.2194:     -0.6694:  0/154: 231
+:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3OC)C)c2)C(=O)c2c1cccc2                                                                      :    28.05913:      5.6620:      5.9381:     -0.2761:  3/160: 242
+:O1c2c(ccc(OCCC[N@@](Cc3ccccc3)C)c2)C(=O)c2c1cccc2                                                                            :    27.64701:      5.5720:      5.9189:     -0.3469:  0/142: 227
+:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)c2)C(=O)c2cccnc12                                                             :    62.43864:      7.3770:      7.5361:     -0.1591:  1/190: 537
+:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc(OC)ccc2)C)C1=O                                                                  :    42.65325:      6.1460:      6.6164:     -0.4704:  0/172: 487
+:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@](Cc2ccccc2)C)C1=O                                                                       :    44.37820:      7.3520:      6.6966:      0.6554:  0/160: 484
+:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)ccc2C=CC1=O                                                                            :    70.50814:      8.2440:      7.9111:      0.3329:  0/145: 538
+:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)ccc2C=CC1=O                                                                      :    75.77805:      7.8860:      8.1561:     -0.2701:  0/163: 541
+:O=C(CCCNc1c2CCCCc2nc2c1cccc2)CCCNc1c2CCCCc2nc2c1cccc2                                                                        :    74.37398:      8.7380:      8.0908:      0.6472:  2/157: 302
+:O=C(c1ccc(cc1)C[N@](Cc1ccccc1)C)c1cc2c(cc1)cccc2                                                                             :     5.85224:      4.7080:      4.9059:     -0.1979:  0/142: 639
+:O=C1N(Cc2ccc(cc2)-c2ccccc2C(OC(C)(C)C)=O)C(=NC12CCCC2)CCCC                                                                   :    44.64204:      6.5710:      6.7089:     -0.1379: 10/172: 182
+:O=C1NC2=C(C=C1)[C@@]/1(\N=C\C(=C\c3ccccc3)\CCCCC)CC(=C[C@@H](C2)\C\1=C/C)C                                                   :    51.20424:      7.2920:      7.0139:      0.2781:  1/214: 590
+:O=C1NC2=C(C=C1)[C@@]/1(\N=C\C=C\c3ccc(N(C)C)cc3)CC(=C[C@@H](C2)\C\1=C/C)C                                                    :    68.54391:      7.3980:      7.8198:     -0.4218:  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                                                           :    58.76936:      7.6200:      7.3655:      0.2545:  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                                                          :    72.23036:      7.6580:      7.9912:     -0.3332:  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     :    10.84550:      5.3600:      5.1380:      0.2220:  9/337: 720
+:O=[N+]([O-])c1cc2c(nc3c(CCCC3)c2N)cc1                                                                                        :    19.21120:      5.5200:      5.5268:     -0.0068:  0/109: 24
+:O=[N+]([O-])c1cc2c(nc3c(CCCC3)c2NCc2ccccc2)cc1                                                                               :    12.76999:      5.8000:      5.2274:      0.5726:  1/136: 47
+:O=[N+]([O-])c1cc2nc3c(CCCC3)c(NCc3ccccc3)c2cc1                                                                               :    23.29872:      5.3200:      5.7168:     -0.3968:  0/136: 48
+:O[C@@H]1c2c(nc3c(cccc3)c2N)CCC1                                                                                              :    38.08896:      6.7900:      6.4043:      0.3857:  2/ 88: 32
+:O\1c2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1cc(OC)c(OC)c(OC)c1                                            :    95.40631:      9.2840:      9.0684:      0.2156:  6/241: 263
+:S(Cc1ccc(cc1)CSCc1oc(cc1)CN(C)C)Cc1oc(cc1)CN(C)C                                                                             :    40.61535:      6.5850:      6.5217:      0.0633:  1/142: 672
+:S(Cc1oc(cc1)CN(C)C)CCCCCCCCCCSCc1oc(cc1)CN(C)C                                                                               :    41.85107:      5.8860:      6.5791:     -0.6931:  0/136: 669
+:S(Cc1oc(cc1)CN(C)C)CCCCCSCc1oc(cc1)CN(C)C                                                                                    :    33.77064:      6.0460:      6.2036:     -0.1576:  0/121: 664
+:S(Cc1oc(cc1)CN(C)C)CCCSCc1oc(cc1)CN(C)C                                                                                      :    30.53847:      6.4810:      6.0533:      0.4277:  0/115: 662
+:S(Cc1oc(cc1)CN(C)C)CCN\C=N\CCSCc1oc(cc1)CN(C)C                                                                               :    13.34472:      5.5230:      5.2542:      0.2688:  3/136: 656
+:S=P(N(Cc1ccccc1)C)(c1ccccc1)c1ccccc1                                                                                         :   -30.48261:      2.9210:      3.2170:     -0.2960:  9/106: 186
+:[Se]=P(N(Cc1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1                                                                               :   -44.46455:      2.2440:      2.5671:     -0.3231: 13/133: 196
+:n1c2c([C@@H]3CC(=C[C@H](C2)C3)CC)c(N)c2cccnc12                                                                               :    32.43017:      6.0680:      6.1413:     -0.0733:  4/133: 565
+:o1nc(c2c1cc(NC(=O)C)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                :    92.06818:      8.5530:      8.9133:     -0.3603:  0/133: 90
+:o1nc(c2c1cc(OC)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                     :    73.50280:      8.0810:      8.0503:      0.0307:  0/118: 88
+:o1nc(c2c1cc(cc2)C(=O)N)CCC1CCN(CC1)Cc1ccccc1                                                                                 :    85.82276:      8.0560:      8.6230:     -0.5670:  0/130: 98
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CC(O)C1CC[N+](CC1)(Cc1ccccc1)C                                                                     :    49.84660:      7.3670:      6.9508:      0.4162:  0/166: 114
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(Cc1ccccc1)C                                                                        :    60.75791:      8.0970:      7.4580:      0.6390:  0/157: 112
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(Cc1oc([N+](=O)[O-])cc1)C                                                           :    74.34245:      7.4950:      8.0894:     -0.5944:  0/196: 125
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)C                                                                                   :    30.37018:      6.0460:      6.0455:      0.0005:  0/124: 128
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC                                                                                  :    29.99424:      6.5530:      6.0280:      0.5250:  0/127: 129
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)Cc1ccc(cc1)C(OC)=O                                                                  :    39.76074:      6.0000:      6.4820:     -0.4820:  0/175: 138
-:BrC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(Br)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                            :    78.88914:      8.5750:      8.3007:      0.2743: 11/229: 315
-:Brc1ccc(cc1)CN1C(=O)C2(N=C1CCCC)CCCC2                                                                                        :    35.60634:      7.1550:      6.2889:      0.8661:  6/106: 183
-:Clc1c2N=C3N(CCCCC3)Cc2ccc1                                                                                                   :    35.47748:      5.8200:      6.2829:     -0.4629:  5/ 73: 13
-:Clc1cc(ccc1Cl)\C=C\1/Oc2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C/1=O                                                    :    68.85921:      8.0970:      7.8345:      0.2625: 12/211: 268
-:Clc1cc2CN3C(=Nc2cc1)CCCCC3                                                                                                   :    27.92949:      6.3000:      5.9321:      0.3679:  5/ 73: 15
-:Clc1cc2c(cc1)c(NCCN)c1CCCCc1c2                                                                                               :    41.91357:      7.6680:      6.5821:      1.0859:  1/ 85: 173
-:Clc1cc2nc3c(C4CC(=CC(C4)C3)C)c(NCC[N-][NH+]=N)c2cc1                                                                          :    65.01719:      8.0610:      7.6559:      0.4051: 16/148: 579
-:Clc1cc2nc3c(CCCC3)c(NCCCCCCC(=O)NCCc3c4c([nH]c3)cccc4)c2cc1                                                                  :   104.82990:     10.0000:      9.5064:      0.4936: 11/172: 221
-:Clc1cc2nc3c(CCCC3)c(NCCCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                   :    86.29348:      7.9550:      8.6449:     -0.6899: 21/217: 343
-:Clc1cc2nc3c(CCCC3)c(NCCCNCCCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                                :    93.77140:      8.8120:      8.9924:     -0.1804: 18/178: 154
-:Clc1ccc(cc1)-c1nc2c(cc(cc2)C(=O)NCCCCCCCCNc2c3CCCCc3nc3c2ccc(Cl)c3)c2OCCCc12                                                 :    90.95841:      8.1530:      8.8617:     -0.7087: 17/220: 338
-:Fc1cc2nc3c(CCCC3)c(NCCCCCCC)c2cc1                                                                                            :    48.78492:      7.3500:      6.9014:      0.4486:  3/ 97: 54
-:Fc1ccc(cc1)C(N1CCN(CC1)CCN1CCCCC1)c1ccc(F)cc1                                                                                :    52.19832:      6.8990:      7.0601:     -0.1611:  7/133: 641
-:N12C(=Nc3c(C1)cccc3)CCCCC2                                                                                                   :    17.88914:      5.4200:      5.4654:     -0.0454:  6/ 76: 12
-:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccc(cc1)-c1ccccc1)CC                                                             :    34.08449:      7.1490:      6.2182:      0.9308:  5/187: 675
-:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccccc1)CC                                                                        :    44.27264:      6.9140:      6.6917:      0.2223:  0/154: 674
-:O(C(=O)N(C)C)c1c2c(CC[C@@H]2[N@@](CC#C)C)ccc1                                                                                :    11.26836:      5.1550:      5.1576:     -0.0026:  2/127: 393
-:O(C(=O)N(C)C)c1cc(ccc1)CCN[C@@H](C#C)C                                                                                       :    34.90082:      6.7700:      6.2561:      0.5139:  1/109: 428
-:O(C(=O)N(C)C)c1cc(ccc1)C[C@@H](NCC#C)C                                                                                       :    17.09582:      6.2680:      5.4285:      0.8395:  0/109: 417
-:O(C(=O)N(C)C)c1cc2c(CCC[C@@H]2N)cc1                                                                                          :    24.59103:      5.8300:      5.7769:      0.0531:  0/100: 365
-:O(C(=O)N(C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                         :    33.07255:      6.6780:      6.1711:      0.5069:  0/148: 450
-:O(C(=O)N(C)c1ccccc1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                :     3.07038:      6.2600:      4.7766:      1.4834:  0/130: 404
-:O(C(=O)N(CCC)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                     :    18.09163:      5.0710:      5.4748:     -0.4038:  0/115: 376
-:O(C(=O)N(CCCCCC)C)c1cc(ccc1)C[C@H]([N@@](CC#C)C)C                                                                            :     8.34835:      5.6990:      5.0219:      0.6771:  0/142: 424
-:O(C(=O)NC)c1cc2c([N@]([C@H]3[N@@](CC[C@@]23C)C)Cc2ccccc2)cc1                                                                 :    52.93581:      6.7940:      7.0944:     -0.3004:  1/172: 527
-:O(C(=O)NCCC)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                        :    26.52025:      5.6230:      5.8666:     -0.2436:  0/106: 383
-:O(C(=O)Nc1c(cccc1CC)CC)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                               :    38.12376:      5.8240:      6.4059:     -0.5819:  0/178: 447
-:O(C(=O)Nc1ccc(cc1)C(C)C)c1cc2c(N[C@@H]3NCC[C@@]23C)cc1                                                                       :    49.08529:      6.9590:      6.9154:      0.0436:  2/154: 477
-:O(C(=O)Nc1ccc(cc1)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                  :    37.74458:      6.8540:      6.3883:      0.4657:  0/169: 432
-:O(C(=O)Nc1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C=O)cc1                                                                   :    34.52286:      6.1080:      6.2385:     -0.1305:  0/166: 652
-:O(C(=O)Nc1ccccc1)c1cc2c(N[C@@H]3NCC[C@]23C)cc1                                                                               :    33.92284:      6.6360:      6.2106:      0.4254:  2/133: 514
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                    :    73.21465:      7.7700:      8.0369:     -0.2669:  3/169: 211
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                  :    76.44682:      8.2480:      8.1872:      0.0608:  3/175: 213
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                :    79.67899:      8.2940:      8.3374:     -0.0434:  3/181: 215
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)CN(CC)CC                                                                                      :     8.40306:      4.4340:      5.0245:     -0.5905:  0/115: 626
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@](Cc1ccccc1)CC                                                                            :    11.73749:      6.2440:      5.1795:      1.0645:  0/145: 627
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@](Cc1ccccc1)CCO                                                                           :    11.17974:      5.8510:      5.1535:      0.6975:  0/148: 635
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@]1CCc2c(C1)cccc2                                                                          :    10.78415:      4.2680:      5.1351:     -0.8671:  2/151: 631
-:O(C)c1cc2CC(Cc2cc1OC)CC1CCN(CC1)CCNc1c2CCCCc2cc2c1cccc2                                                                      :    82.31193:      8.2900:      8.4598:     -0.1698:  1/163: 157
-:O(C)c1cc2c(CC\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                                    :    19.83385:      5.2690:      5.5558:     -0.2868:  5/166: 620
-:O(C)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                                     :    18.58755:      6.2010:      5.4978:      0.7032:  4/163: 604
-:O(C)c1ccccc1CC[N@@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@](CCc2ccccc2OC)CC)=CC1=O)CC                                                  :    60.52099:      7.7620:      7.4469:      0.3151:  0/220: 312
-:O(C)c1ccccc1CN(C(C)C)CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OC)C(C)C)C)C                                                 :    58.48063:      7.1400:      7.3521:     -0.2121:  0/226: 80
-:O(C)c1ccccc1C[N@@](CCCCCC(=O)N1CCN(CC1)C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)CC                                                     :    70.06968:      7.5900:      7.8908:     -0.3008:  1/208: 288
-:O(C)c1ccccc1C[N@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)C)=CC1=O)C                                                      :    74.45755:      7.1090:      8.0947:     -0.9857:  0/208: 323
-:O(C)c1ccccc1C[N@](CCCCCCNC=1C(=O)C(C)=C(NCCCCCC[N@@](Cc2ccccc2OC)CC)C(=O)C=1C)CC                                             :    67.41039:      8.0220:      7.7672:      0.2548:  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                                                        :    61.10974:      7.6020:      7.4743:      0.1277:  2/199: 585
-:O(CCC)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1OCCC)(CC)C)C)C)(CC)C                                       :    63.59835:      7.7600:      7.5900:      0.1700:  0/256: 76
-:O(CCCCCCCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                        :    30.75830:      6.2920:      6.0636:      0.2284:  4/202: 615
-:O(CCCCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                           :    25.91004:      6.0510:      5.8382:      0.2128:  4/193: 612
-:O(CCCCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                         :    20.90626:      5.4030:      5.6056:     -0.2026:  3/199: 611
-:O(CCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                             :    22.67787:      5.8150:      5.6880:      0.1270:  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                      :    70.64938:      7.6350:      7.9177:     -0.2827:  3/307: 560
-:O1C=CC(=O)c2c1cc(OCCC[N@](Cc1cc(OC(=O)NCCCCCCC)ccc1)C)cc2                                                                    :    59.94672:      7.6780:      7.4202:      0.2578:  0/169: 542
-:O1CCN(CC1)CCCCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                          :    59.69610:      7.3980:      7.4086:     -0.0106:  2/193: 697
-:O1CCN(CC1)CCCCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                   :    59.76474:      7.5620:      7.4118:      0.1502:  3/217: 284
-:O1CCN(CC1)CCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                                   :    45.15133:      6.1550:      6.7325:     -0.5775:  2/166: 688
-:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1C(C)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](O)[C@H]([C@@H](NC)C)[C@]2(CC1=O)C)C)C                 :    44.39057:      6.2870:      6.6972:     -0.4102:  4/304: 718
-:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1[C@H](CC)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](O)[C@H]([C@@H](N(C)C)C)[C@]2(CC1=O)C)C)C         :    31.38225:      6.5770:      6.0926:      0.4844:  5/328: 716
-:O1C\C(=C/c2cc(OC)c(OC)c(OC)c2)\C(=O)c2c1cc(OCCCCCCC[N@](Cc1cc(OC(=O)NC)ccc1)C)cc2                                            :    72.02221:      8.0080:      7.9815:      0.0265:  2/241: 271
-:O1[C@@H]2N(c3c(cc(OC(=O)NCC)cc3)[C@@]2(CC1)C)C                                                                               :    52.80322:      7.0860:      7.0882:     -0.0022:  0/130: 456
-:O1[C@@H]2Oc3c(cc(OC(=O)NCC)cc3)[C@@]2(CC1)C                                                                                  :    51.53346:      7.0000:      7.0292:     -0.0292:  2/121: 460
-:O1[C@H]2N(c3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@]2(CC1)C)C                                                                          :    55.56711:      6.8480:      7.2167:     -0.3687:  2/151: 458
-:O1[C@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@]2(CC1)C                                                                             :    54.29735:      7.4440:      7.1577:      0.2863:  4/142: 463
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc(N)cc2                                                                         :    44.23972:      6.5510:      6.6902:     -0.1392:  0/151: 503
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc(OC)cc2                                                                        :    40.55739:      6.7880:      6.5190:      0.2690:  0/154: 493
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc([N+](=O)[O-])cc2                                                              :    36.57169:      6.8300:      6.3338:      0.4962:  0/184: 502
-:O1c2c(ccc(OCC#CC[N@@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)c2c1cccc2                                                                :    34.62171:      6.6780:      6.2431:      0.4349:  0/178: 280
-:O1c2c(ccc(OCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)c2c1cccc2                                                                  :    66.91896:      7.4320:      7.7443:     -0.3123:  0/175: 258
-:O1c2c(ccc(OCCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)c2)C(=O)c2c1cccc2                                                            :    72.18888:      7.0000:      7.9893:     -0.9893:  0/193: 529
-:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NC)ccc3)CCC)c2)C(=O)c2c1cccc2                                                                :    55.49148:      8.3980:      7.2132:      1.1848:  0/178: 552
-:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCCC)ccc3)C)c2)C(=O)c2cccnc12                                                                :    57.59038:      8.0510:      7.3107:      0.7403:  1/181: 536
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc(ccc2)C)C)C1=O                                                                   :    39.46261:      6.9140:      6.4681:      0.4459:  0/169: 498
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2C)C)C1=O                                                                     :    39.95600:      6.4370:      6.4911:     -0.0541:  0/163: 497
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2[N+](=O)[O-])C)C1=O                                                          :    30.52553:      6.0060:      6.0527:     -0.0467:  2/196: 494
-:O1c2cc(OC)ccc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2)C)C1=O                                                                          :    28.05282:      6.0500:      5.9378:      0.1122:  0/148: 491
-:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NCCCC)ccc3)C)ccc2C=CC1=O                                                                         :    70.92979:      7.8540:      7.9307:     -0.0767:  0/154: 540
-:O=C(CCC1CC[N+](CC1)(Cc1ccccc1)C)c1cc2c(cc(cc2)C)cc1                                                                          :    50.38067:      7.3010:      6.9756:      0.3254:  0/151: 148
-:O=C(CCC1CC[N+](CC1)(Cc1ccccc1)C)c1nn(cc1)-c1ccccc1                                                                           :    45.61466:      7.6580:      6.7541:      0.9039:  9/148: 150
-:O=C(N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1)(CC)C)C)C)CCCCC[N+](Cc1ccccc1)(CC)C                                                 :    71.16379:      7.4300:      7.9416:     -0.5116:  0/226: 72
-:O\1c2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1cc2c(cc1)cccc2                                                :    80.07684:      8.6800:      8.3559:      0.3241:  6/229: 265
-:O\1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1c2c(ccc1)cccc2                                                    :    75.29369:      8.1640:      8.1336:      0.0304:  6/217: 261
-:O\1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1cc(OC)c(OC)c(OC)c1                                                :    88.94196:      8.5240:      8.7680:     -0.2440:  6/229: 260
-:S(Cc1ccc(cc1)-c1ccc(cc1)CSCc1oc(cc1)CN(C)C)Cc1oc(cc1)CN(C)C                                                                  :    30.42719:      6.7450:      6.0482:      0.6968:  6/175: 673
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCCCSCc1oc(cc1)CN(C)C                                                                                :    40.23498:      6.3370:      6.5040:     -0.1670:  0/133: 668
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCCSCc1oc(cc1)CN(C)C                                                                                 :    38.61890:      6.3280:      6.4289:     -0.1009:  0/130: 667
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCSCc1oc(cc1)CN(C)C                                                                                  :    37.00281:      6.2150:      6.3538:     -0.1388:  0/127: 666
-:S(Cc1oc(cc1)CN(C)C)CCCCCCSCc1oc(cc1)CN(C)C                                                                                   :    35.38673:      6.1310:      6.2787:     -0.1477:  0/124: 665
-:S(Cc1oc(cc1)CN(C)C)CCN/C(/[N+](=O)[O-])=C/NCCSCc1oc(cc1)CN(C)C                                                               :    43.76298:      7.1310:      6.6680:      0.4630: 10/184: 654
-:S(Cc1oc(cc1)CN(C)C)CCSCc1oc(cc1)CN(C)C                                                                                       :    28.92238:      6.3010:      5.9782:      0.3228:  0/112: 661
-:[Se]=P(N(Cc1ccccc1)CC)(c1ccccc1)c1ccccc1                                                                                     :   -40.16130:      2.1800:      2.7672:     -0.5872: 13/115: 195
-:n1c2c(CCCC2)c(N)c2c1cccc2                                                                                                    :    32.05001:      6.8330:      6.1236:      0.7094:  3/ 73: 43
-:n1c2c(CCCC2)c(NCCCCCCC)c2cc(ccc12)C                                                                                          :    40.76794:      6.4100:      6.5288:     -0.1188:  5/103: 49
-:n1c2c([C@@H]3CC(=C[C@H](C2)C3)C)c(N)c2cccnc12                                                                                :    34.67315:      6.0920:      6.2455:     -0.1535:  4/130: 564
-:o1nc(c2c1c(OC)ccc2)CCC1CCN(CC1)Cc1ccccc1                                                                                     :    71.05924:      8.1490:      7.9368:      0.2122:  0/118: 89
-:o1nc(c2c1cc(O)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                      :    69.12493:      7.5850:      7.8469:     -0.2619:  0/115: 95
-:o1nc(c2cc(C)c(cc12)C)CCC1CCN(CC1)Cc1ccccc1                                                                                   :    64.69233:      8.2370:      7.6408:      0.5962:  3/124: 86
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CC(OC)C1CC[N+](CC1)(Cc1ccccc1)C                                                                    :    52.59425:      6.9210:      7.0785:     -0.1575:  0/169: 116
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC1CC1                                                                              :    52.07026:      6.9590:      7.0541:     -0.0951:  0/139: 132
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC1CCC1                                                                             :    53.68635:      7.3980:      7.1293:      0.2687:  0/142: 133
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC=C                                                                                :    29.43219:      6.2680:      6.0019:      0.2661:  0/133: 130
#:Brc1cc(ccc1)C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                              :   -25.66808:      3.9390:      3.4408:      0.4982:  5/136: 200
#:Brc1cc2onc(c2cc1)CCC1CCN(CC1)Cc1ccccc1                                                                                       :    40.25487:      7.3010:      6.5050:      0.7960:  9/109: 96
#:Brc1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                                :   -31.37450:      3.1610:      3.1756:     -0.0146:  5/130: 199
#:ClC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(Cl)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                            :    79.89254:      8.5160:      8.3473:      0.1687:  7/229: 314
#:Clc1c2CN3C(=Nc2ccc1)CCCCC3                                                                                                   :    29.61069:      5.7700:      6.0102:     -0.2402:  5/ 73: 16
#:Clc1c2c(nc3c(CCCC3)c2NCCCCCC(=O)NCCc2c3c([nH]c2)cccc3)ccc1                                                                   :    91.08749:      9.0600:      8.8677:      0.1923:  9/169: 222
#:Clc1c2nc3c(CCCC3)c(N)c2ccc1                                                                                                  :    39.38392:      7.1600:      6.4645:      0.6955:  1/ 76: 17
#:Clc1cc2c(cc1)c(NCCCN1CCC(CC1)CC1Cc3cc(OC)c(OC)cc3C1)c1CCCCc1c2                                                               :    82.67328:      8.9750:      8.4766:      0.4984:  4/181: 163
#:Clc1cc2nc3c(C4CC(=CC(C4)C3)CC)c(NCC[N-][NH+]=N)c2cc1                                                                         :    62.77420:      7.8630:      7.5517:      0.3113: 16/151: 580
#:Clc1cc2nc3c(CCCC3)c(NCCCCCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                 :    89.52565:      7.8540:      8.7951:     -0.9411: 21/223: 345
#:Clc1cc2nc3c(CCCC3)c(NCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                     :    83.06130:      7.7800:      8.4946:     -0.7146: 21/211: 341
#:Clc1cc2nc3c(CCCC3)c(NCCCNCCCCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                               :    95.38749:      8.5900:      9.0676:     -0.4776: 18/181: 153
#:Clc1cc2nc3c(CCCC3)c(NNC(=O)CCCCCNC(=O)c3cc(OCC[N+](CC)(CC)CC)c(OCC[N+](CC)(CC)CC)cc3OCC[N+](CC)(CC)CC)c2cc1                  :    73.33567:      8.1840:      8.0426:      0.1414:  7/316: 561
#:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)CC)c(N)c2cc1                                                                             :    51.57045:      7.6400:      7.0309:      0.6091:  0/136: 8
#:Clc1ccc(cc1)-c1nc2c(cc(cc2)C(=O)NCCCCCCCNc2c3CCCCc3nc3c2ccc(Cl)c3)c2OCCCc12                                                  :    89.34232:      7.7380:      8.7866:     -1.0486: 17/217: 337
#:Clc1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                                :   -26.62201:      3.1610:      3.3965:     -0.2355:  2/130: 202
#:FC(F)(F)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1C(F)(F)F)(CC)C)C)C)(CC)C                                 :    66.06597:      7.9300:      7.7047:      0.2253: 17/274: 74
#:FC(F)(F)c1ccccc1[C@@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                   :    52.69934:      6.6460:      7.0834:     -0.4374:  9/169: 679
#:Fc1cc2nc3c(CCCC3)c(N)c2cc1                                                                                                   :    35.88619:      7.0600:      6.3019:      0.7581:  3/ 76: 25
#:Fc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)CC)c(N)c2cc1                                                                              :    47.87422:      6.9700:      6.8591:      0.1109:  3/136: 4
#:O(C(=O)N(C)C)c1c2c(CC[C@@H]2N)ccc1                                                                                           :    24.65614:      6.3370:      5.7799:      0.5571:  0/ 97: 362
#:O(C(=O)N(C)C)c1c2c(CC[C@@H]2NCC#C)ccc1                                                                                       :    20.39973:      5.6020:      5.5821:      0.0199:  0/109: 391
#:O(C(=O)N(C)C)c1cc(ccc1)CCN                                                                                                   :    12.58791:      6.6380:      5.2190:      1.4190:  0/ 76: 405
#:O(C(=O)N(C)C)c1cc(ccc1)CC[N@@](CC#C)C                                                                                        :     7.45176:      6.0710:      4.9802:      1.0908:  0/106: 414
#:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2N(C)C)cc1                                                                                       :    21.60761:      5.6680:      5.6382:      0.0298:  0/109: 402
#:O(C(=O)N(C)C1CCCCC1)c1cc(ccc1)C[C@@H]([N@@](CC#C)C)C                                                                         :    20.12970:      5.2010:      5.5695:     -0.3685:  0/148: 427
#:O(C(=O)N(C)C1CCCCC1)c1cc2c(CC[C@@H]2N)cc1                                                                                    :    39.32819:      5.4020:      6.4619:     -1.0599:  0/118: 354
#:O(C(=O)N(C)c1ccc(OC)cc1)c1cc2c(CC[C@@H]2N)cc1                                                                                :    14.78635:      6.5230:      5.3212:      1.2018:  0/130: 355
#:O(C(=O)N(C)c1ccc(OC)cc1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                            :    10.52993:      6.0660:      5.1233:      0.9427:  0/142: 381
#:O(C(=O)N(C)c1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                  :    17.42440:      6.1610:      5.4438:      0.7172:  0/169: 451
#:O(C(=O)N(CC)C1CCCCC1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                               :    32.82879:      4.7470:      6.1598:     -1.4128:  0/133: 385
#:O(C(=O)N(CCC)C)c1cc2c(CC[C@H]2NCC#C)cc1                                                                                      :    18.44216:      4.9670:      5.4911:     -0.5241:  0/115: 375
#:O(C(=O)N(CCCCCC)C)c1cc2c(CC[C@@H]2N)cc1                                                                                      :    27.19631:      6.2760:      5.8980:      0.3780:  0/112: 353
#:O(C(=O)N(Cc1ccccc1)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                               :    19.45175:      5.7500:      5.5380:      0.2120:  0/133: 386
#:O(C(=O)NC)c1cc2c(N[C@H]3[N@@](CC[C@@]23C)C)cc1                                                                               :    51.49837:      7.2460:      7.0276:      0.2184:  1/130: 524
#:O(C(=O)Nc1ccc(cc1)C(C)C)c1cc2c(N([C@@H]3NCC[C@@]23C)C)cc1                                                                    :    39.65562:      6.4890:      6.4771:      0.0119:  1/163: 474
#:O(C(=O)Nc1ccccc1)c1cc2c(N(C3N(CC[C@@]23C)C)Cc2ccccc2)cc1                                                                     :    25.57956:      6.6100:      5.8228:      0.7872:  3/163: 649
#:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                 :    78.06291:      8.2810:      8.2623:      0.0187:  3/178: 214
#:O(C)c1c(OC)cc(cc1OC)C(=O)NNc1c2CCCCc2nc2c1cccc2                                                                              :    50.16509:      6.4130:      6.9656:     -0.5526:  3/139: 205
#:O(C)c1c2c(nc3c(CCCC3)c2N)ccc1                                                                                                :    37.84094:      6.2100:      6.3928:     -0.1828:  0/ 85: 29
#:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)CN(Cc1cc([NH+](O)[O-])ccc1)C                                                                  :     3.17713:      5.3700:      4.7816:      0.5884:  5/175: 632
#:O(C)c1cc2c(CC(CC3CCN(CC3)CCNc3c4CCCCc4cc4c3cccc4)C2=O)cc1OC                                                                  :    87.99212:      8.3940:      8.7238:     -0.3298:  9/175: 159
#:O(C)c1cc2c(CC(CCC3CC[N+](CC3)(Cc3ccccc3)C)C2=O)cc1OC                                                                         :    55.73310:      6.6020:      7.2244:     -0.6224:  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                                                          :    60.10231:      7.5090:      7.4275:      0.0815:  0/193: 584
#:O(C)c1ccccc1CN(CCCCCC(=O)N(C(C)C)CCCCCCCCN(C(C)C)C(=O)CCCCCN(Cc1ccccc1OC)CC)CC                                               :    55.86170:      7.7400:      7.2304:      0.5096:  0/232: 71
#:O(C)c1ccccc1C[N+](CCCCCCOCCCCCCCCOCCCCCC[N+](Cc1ccccc1OC)(CC)C)(CC)C                                                         :    42.56765:      7.1100:      6.6125:      0.4975:  2/202: 82
#:O(C)c1ccccc1C[N@@](CCCCCC(=O)N1Cc2c3c(C1)ccc1CN(Cc(c13)cc2)C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)CC                                 :    70.39007:      8.3160:      7.9057:      0.4103:  7/268: 292
#:O(C)c1ccccc1C[N@@](CCCCCCCNC1=CC(=O)C(NCCCCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                 :    65.88629:      8.1080:      7.6963:      0.4117:  0/220: 311
#:O(C)c1ccccc1C[N@@](CCCCCCN1CCN(CCCCCC[N@@](Cc2ccccc2OC)CC)C1=O)CC                                                            :    67.63661:      7.1400:      7.7777:     -0.6377:  0/187: 296
#:O(C)c1ccccc1C[N@@](CCCCNC1=CC(=O)C(NCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                       :    56.18978:      7.8660:      7.2456:      0.6204:  0/202: 309
#:O(C)c1ccccc1C[N@](CCCCCCNc1ccc(NCCCCCC[N@@](Cc2ccccc2OC)CC)cc1)CC                                                            :    57.84588:      7.3720:      7.3226:      0.0494:  2/190: 318
#:O(C)c1ccccc1C[N@](CCCCCNC1=CC(=O)C(NCCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                      :    68.60645:      8.6270:      7.8228:      0.8042:  0/208: 310
#:O(C)c1ccccc1C[N@](CCCNC1=CC(=O)C(NCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                          :    62.14210:      8.6480:      7.5223:      1.1257:  0/196: 320
#:O(CCC[N@](Cc1cc(OC(=O)NC)ccc1)C)c1ccccc1                                                                                     :    32.85763:      7.0990:      6.1611:      0.9379:  0/118: 277
#:O(CC[N+](CC)(CC)CC)c1cc(cc(OCC[N+](CC)(CC)CC)c1)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                       :    67.62835:      7.8010:      7.7773:      0.0237:  3/256: 558
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1cc(ccc1)C[N@@](Cc1ccccc1)C                                                                    :    11.04426:      5.6950:      5.1472:      0.5478:  3/166: 506
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1cc(ccc1)C[N@@](Cc1ccccc1)CC                                                                   :    10.66831:      5.7990:      5.1298:      0.6692:  3/169: 507
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                                    :    11.04426:      5.9100:      5.1472:      0.7628:  3/166: 505
#:O1CCN(CC1)CCCCCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                         :    61.31219:      7.1550:      7.4837:     -0.3287:  2/196: 698
#:O1CCN(CC1)CCCCCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                  :    61.38083:      7.5330:      7.4869:      0.0461:  3/220: 285
#:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1C(C)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](O)[C@H]([C@@H](N(C)C)C)[C@]2(CC1=O)C)C)C              :    35.39442:      6.5240:      6.2790:      0.2450:  4/313: 713
#:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1C(C)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](OC(=O)C(C)(C)C)[C@H]([C@@H](N(C)C)C)[C@]2(CC1=O)C)C)C~:    37.78743:      6.0760:      6.3903:     -0.3143:  4/352: 717
#:O1Cc2c3c(nccc3cc(OC)c2OC)[C@@]1(OC)CC=C                                                                                      :    17.26463:      4.0000:      5.4364:     -1.4364:  5/112: 701
#:O1[C@H]2N(c3c(cc(OC(=O)NC)cc3)[C@]2(CC1)C)C                                                                                  :    48.45249:      7.2520:      6.8860:      0.3660:  0/127: 455
#:O1[C@H]2Oc3c(cc(OC(=O)NCC)cc3)[C@]2(CC1)C                                                                                    :    44.37221:      6.3130:      6.6963:     -0.3833:  2/121: 461
#:O1[C@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@](C2)(C1)C                                                                           :    53.05451:      7.4200:      7.0999:      0.3201:  5/148: 469
#:O1c2c([C@H]3[N@@](CC[C@H]3C1)C)cccc2OC(=O)NCC                                                                                :    48.06434:      6.3770:      6.8679:     -0.4909:  2/130: 600
#:O1c2c(cc(OC)c(OC)c2)C(=O)C=C1c1cc(ccc1)C[N@@](Cc1ccccc1)C                                                                    :    15.80173:      5.6440:      5.3684:      0.2756:  1/166: 508
#:O1c2c(cc(OC)c(OC)c2)C(=O)c2c1cc(OCCCCCCC[N@@](Cc1ccccc1)C)cc2                                                                :    38.23014:      5.6350:      6.4108:     -0.7758:  0/178: 240
#:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3OC)CC)c2)C(=O)c2c1cccc2                                                                     :    25.81615:      5.5020:      5.8338:     -0.3318:  3/163: 251
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)C(C)C)c2)C(=O)c2c1cccc2                                                           :    55.66548:      7.0000:      7.2213:     -0.2213:  0/193: 554
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)CC)c2)C(=O)c2c1cccc2                                                              :    54.29705:      8.0660:      7.1576:      0.9084:  0/184: 548
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)CCC)c2)C(=O)c2c1cccc2                                                             :    55.91313:      7.1550:      7.2328:     -0.0778:  0/187: 549
#:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCC)ccc3)C)c2)C(=O)c2c1cccc2                                                                  :    62.49236:      7.8860:      7.5386:      0.3474:  0/175: 531
#:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCC)ccc3)C)c2)C(=O)c2c1cccc2                                                                 :    64.10845:      7.5530:      7.6137:     -0.0607:  0/178: 532
#:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc([N+](=O)[O-])ccc2)C)C1=O                                                        :    38.66756:      6.4340:      6.4312:      0.0028:  0/202: 495
#:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccc(cc2)C)C)C1=O                                                                   :    39.46261:      6.5090:      6.4681:      0.0409:  0/169: 486
#:O1c2cc(OC)ccc2C=C(c2cc(ccc2)C[N@@](Cc2ccccc2)C)C1=O                                                                          :    28.05282:      5.6400:      5.9378:     -0.2978:  0/148: 490
#:O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=NC12CCCC2)CCCC                                                                              :    39.36311:      6.8680:      6.4635:      0.4045:  5/139: 176
#:O=C1N(Cc2ccc(cc2)-c2ccccc2C#N)C(=NC12CCCC2)CCCC                                                                              :    35.42833:      7.0840:      6.2806:      0.8034: 15/139: 174
#:O=C1NC2=C(C=C1)[C@@]/1(\N=C\c3ccc(N(C)C)cc3)CC(=C[C@@H](C2)\C\1=C/C)C                                                        :    68.35999:      7.5090:      7.8113:     -0.3023:  0/199: 582
#:S(=O)(=O)(Nc1cc2onc(c2cc1)CCC1CCN(CC1)Cc1ccccc1)c1ccccc1                                                                     :    46.87340:      7.8540:      6.8126:      1.0414: 11/166: 92
#:S(Cc1oc(cc1)CN(C)C)CCCCSCc1oc(cc1)CN(C)C                                                                                     :    32.15455:      6.6780:      6.1284:      0.5496:  0/118: 663
#:S(Cc1oc(cc1)CN(C)C)CCNc1cc(NCCSCc2oc(cc2)CN(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]                                               :    46.78504:      7.5530:      6.8085:      0.7445:  6/232: 659
#:S1SCCC1CCCCC(=O)NCCCCCCNc1c2CCCCc2nc2c1cccc2                                                                                 :    66.88627:      7.5210:      7.7428:     -0.2218:  6/130: 169
#:S1SCCC1CCCCC(=O)NCCCCCNc1c2CCCCc2nc2c1cccc2                                                                                  :    65.27019:      7.4160:      7.6677:     -0.2517:  6/127: 168
#:S1SCCC1CCCCC(=O)NCCNc1c2CCCCc2nc2c1cccc2                                                                                     :    60.42193:      7.0130:      7.4423:     -0.4293:  6/118: 165
#:S=P(NCc1ccccc1)(c1ccccc1)c1ccccc1                                                                                            :   -23.73911:      4.0000:      3.5305:      0.4695:  9/ 97: 187
#:n1c2c(CCCC2)c(N)c2CCCCc12                                                                                                    :    45.76236:      6.4400:      6.7609:     -0.3209:  4/ 73: 42
#:n1c2c(CCCC2)c(N)c2c1cc(cc2)C                                                                                                 :    36.37429:      7.0000:      6.3246:      0.6754:  3/ 82: 21
#:n1c2c(CCCC2)c(NCCCCCCC)c2c1cc(cc2)C                                                                                          :    49.27302:      6.8900:      6.9241:     -0.0341:  3/103: 50
#:n1c2c([C@@H]3CC(=C[C@H](C2)C3)CC)c(N)c2c1cncc2                                                                               :    39.87764:      6.1780:      6.4874:     -0.3094:  3/133: 566
#:o1nc(c2c1cc1CC(=O)Nc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   101.71078:      9.0220:      9.3615:     -0.3395:  0/133: 109
#:o1nc(c2c1cc1NC(=O)CCc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                               :    97.46007:      9.2440:      9.1639:      0.0801:  1/136: 110
#:o1nc(c2c1cc1NC(=O)Cc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   104.27597:      9.4810:      9.4807:      0.0003:  1/133: 107
#:o1nc(c2cc(ccc12)C)CCC1CCN(CC1)Cc1ccccc1                                                                                      :    58.99445:      8.1080:      7.3760:      0.7320:  3/115: 85
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(CC(OC(C)(C)C)=O)C                                                                  :    58.94255:      7.1020:      7.3736:     -0.2716:  0/175: 127
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(CCOc1ccccc1)C                                                                      :    45.44140:      6.4090:      6.7460:     -0.3370:  1/163: 123
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCCCC1CC[N+](CC1)(Cc1ccccc1)C                                                                      :    63.99008:      6.9590:      7.6082:     -0.6492:  0/163: 113
#:s1c2cc(OC)c(OC)cc2cc1C(=O)C=C1CC[N+](CC1)(Cc1ccccc1)C                                                                        :    54.44401:      6.2840:      7.1645:     -0.8805:  0/157: 118
#:s1nc(c2c1cccc2)CCC1CCN(CC1)Cc1ccccc1                                                                                         :    49.54568:      7.0040:      6.9368:      0.0672:  2/106: 103
