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


Optimization based on the traditional correlation coefficient (r2)


SMILES is used in the model
Data from SMILES-file (#TrainingSet.txt)
Threshold=2
The number of active SMILES attributes (ASA) =379

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


IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =89

Split Quality (TRN,TST) = 22,7568

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   4.47214 c1=   0.03768
InvTraining set: c0=   4.68587 c1=   0.03575
Calibration set: c0=   4.72671 c1=   0.03464

Slope and intesept calculated with subtraining set give the model:

Endpoint =   4.4721410 ( 0.0084390) +    0.0376845 ( 0.0001217) * DCW(2,35)

Statistical characteristics of the model:

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

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

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

                                 : Train  :InvTrain: Calib 
                                 :     103:     101:     101
                                 :  0.8948:  0.8672:  0.8036
                                1:  0.0048:  0.0011:  0.0125
                                2:  0.0001:  0.0026:  0.0000
                                3:  0.0015:  0.0023:  0.0186
                                4:  0.0172:  0.0047:  0.0550
                                5:  0.0002:  0.0026:  0.0002
                                6:  0.0219:  0.0091:  0.0188
                                7:  0.0008:  0.0134:  0.0193
                                8:  0.0009:  0.0065:  0.0005
                                9:  0.0435:  0.0258:  0.0162
                               10:  0.0035:  0.0013:  0.0073
Rr2, i.e. average randomized R   :  0.0094:  0.0070:  0.0148
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.8901:  0.8637:  0.7962:

 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          =    0.8036
r02         =    0.7900
rr02        =    0.7960
(r2-r02)/r2 =    0.0170 should be < 0.1 [1]
(r2-rr02)/r2=    0.0095 should be < 0.1 [1]
k           =    0.9865 should be 0.85 <  k < 1.15 [1]
kk          =    1.0071 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7097 should be > 0.5 [2]

n           =     101
r2          =    0.8036
r02         =    0.7960
rr02        =    0.7900
(r2-r02)/r2 =    0.0095 should be < 0.1 [1]
(r2-rr02)/r2=    0.0170 should be < 0.1 [1]
k           =    1.0071 should be 0.85 <  k < 1.15 [1]
kk          =    0.9865 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.7336 should be > 0.5 [2]

Average Rm2 = 0.7216 should be larger 0.5 [3]
Delta Rm2 = 0.0239 should be lower 0.2 [3]

        :  n :  R2   :  CCC  :  IIC  :  Q2   :     s  :    MAE :  F     
Training: 103: 0.8948: 0.9445: 0.8256: 0.8909:   0.425:   0.351:      859
InvTrain: 101: 0.8672: 0.9276: 0.7856: 0.8609:   0.416:   0.326:      646
Calib   : 101: 0.8036: 0.8948: 0.8964: 0.7948:   0.565:   0.453:      405

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                                                                                      :    69.45370:      7.0700:      7.0895:     -0.0195:  2/109: 34
+:Clc1cc(cc(Cl)c1)\C=C\1/Oc2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C/1=O                                                  :    72.57499:      7.3510:      7.2071:      0.1439:  7/217: 269
+:Clc1cc2c(nc3c(CCCC3)c2N)cc1                                                                                                  :    57.86873:      6.2600:      6.6529:     -0.3929:  0/ 76: 19
+:Clc1cc2c(nc3c([C@H]4CC(=C[C@@H](C3)C4)CC)c2N)cc1                                                                             :    64.81284:      6.3720:      6.9146:     -0.5426:  0/136: 10
+:Clc1cc2nc3c(CCCC3)c(NCCCNCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                                  :   112.98172:      8.6680:      8.7298:     -0.0618: 14/172: 156
+:Clc1cc2nc3c(CCCC3)c(NCc3ccccc3)c2cc1                                                                                         :    67.76647:      6.7700:      7.0259:     -0.2559:  0/103: 46
+:Clc1cc2nc3c(CCCC3)c(NNC(=O)CCCCCNC(=O)c3cc(OCC[N+](CC)(CC)CC)cc(OCC[N+](CC)(CC)CC)c3)c2cc1                                   :    88.19844:      8.1710:      7.7959:      0.3751:  2/265: 559
+:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)C)c(N)c2cc1                                                                              :    71.60557:      6.9100:      7.1706:     -0.2606:  0/133: 2
+:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)C)c(NCCCl)c2cc1                                                                          :    67.21889:      7.3640:      7.0053:      0.3587:  3/142: 578
+:FC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(F)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                              :   112.06508:      8.2870:      8.6953:     -0.4083:  4/229: 313
+:Fc1c2c(nc3c(CCCC3)c2N)ccc1                                                                                                   :    56.25204:      7.1100:      6.5920:      0.5180:  1/ 76: 26
+:Fc1ccc(cc1)C(N1CCN(CC1)CCN1CCOCC1)c1ccc(F)cc1                                                                                :    61.64729:      6.5460:      6.7953:     -0.2493:  2/133: 640
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1cc([N+](=O)[O-])ccc1)CC                                                          :    61.86702:      6.7190:      6.8036:     -0.0846:  0/196: 681
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccc([N+](=O)[O-])cc1)CC                                                          :    61.86702:      6.5100:      6.8036:     -0.2936:  0/196: 682
+:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1cccnc1)CC                                                                        :    56.68816:      6.8010:      6.6084:      0.1926:  0/154: 676
+:O(C(=O)C=1[C@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccccc1[N+](=O)[O-])CC                                                             :    60.02654:      6.4710:      6.7342:     -0.2632:  1/190: 680
+:O(C(=O)N(C)C)c1c2c(CC[C@@H]2NC)ccc1                                                                                          :    31.62773:      6.2920:      5.6640:      0.6280:  0/100: 364
+:O(C(=O)N(C)C)c1cc(ccc1)CCNC                                                                                                  :    22.86633:      6.5530:      5.3338:      1.2192:  0/ 79: 408
+:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                       :    28.61657:      5.6480:      5.5505:      0.0975:  0/109: 370
+:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2[N@@](CC#C)CC)cc1                                                                               :    12.81923:      4.7470:      4.9552:     -0.2082:  2/130: 390
+:O(C(=O)N(C)C1CCCCC1)c1cc(ccc1)C[C@@H](NCC#C)C                                                                                :    44.66912:      5.4440:      6.1555:     -0.7115:  0/130: 420
+:O(C(=O)N(CC)C)c1c2c(ccc1)[C@@H](NCC#C)CC2                                                                                    :    35.12954:      5.6680:      5.7960:     -0.1280:  0/118: 374
+:O(C(=O)N(CC)C)c1cc2c(CC[C@@H]2NCCC)cc1                                                                                       :    27.55684:      5.4440:      5.5106:     -0.0666:  0/109: 361
+:O(C(=O)N(CCC)C)c1cc(ccc1)C[C@@H]([N@@](CC#C)C)C                                                                              :     8.64109:      4.4800:      4.7978:     -0.3178:  0/133: 416
+:O(C(=O)N(CCCC)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                    :    28.29194:      5.0320:      5.5383:     -0.5063:  0/118: 379
+:O(C(=O)N(CCCC)C)c1cc2c(CC[C@H]2NCC#C)cc1                                                                                     :    30.59992:      4.9360:      5.6253:     -0.6893:  0/118: 378
+:O(C(=O)NC)c1c2CC[C@H]3[C@H]([N@@](CC3)C)c2ccc1                                                                               :    76.43009:      7.7620:      7.3524:      0.4096:  0/133: 597
+:O(C(=O)NCC)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                           :    58.38530:      7.0270:      6.6724:      0.3546:  0/142: 473
+:O(C(=O)NCCC)c1cc2c(CC[C@@H]2N)cc1                                                                                            :    39.98084:      5.8300:      5.9788:     -0.1488:  0/ 94: 357
+:O(C(=O)NCCCCCC)c1cc2c(C[C@H]3[N@](CC[C@@]23C)CC)cc1                                                                          :    65.74294:      7.6990:      6.9496:      0.7494:  0/148: 710
+:O(C(=O)Nc1c(cccc1C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                 :    45.74497:      6.1050:      6.1960:     -0.0910:  0/172: 440
+:O(C(=O)Nc1cc(cc(c1)C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                               :    52.56209:      7.1080:      6.4529:      0.6551:  0/178: 433
+:O(C(=O)Nc1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1C                                                                    :    45.41899:      6.5850:      6.1837:      0.4013:  0/163: 445
+:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                   :    95.85238:      7.7400:      8.0843:     -0.3443:  1/172: 212
+:O(C)c1cc(OC)ccc1\C=N\[C@@]1/2CC(=C[C@@H](CC=3NC(=O)C=CC1=3)\C\2=C/C)C                                                        :    96.93150:      7.0760:      8.1250:     -1.0490:  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                                                         :    80.74624:      7.7960:      7.5150:      0.2810:  2/196: 581
+:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@@](CC#C)C                                                                                 :     7.64358:      4.5650:      4.7602:     -0.1952:  0/127: 630
+:O(C)c1cc2c(CC(CC3CCN(CC3)Cc3ccccc3)C2=O)cc1OC                                                                                :    70.63614:      7.6360:      7.1340:      0.5020:  2/133: 648
+:O(C)c1cc2nc3c(CCCC3)c(NCCCCCCC)c2cc1                                                                                         :    62.84553:      6.3400:      6.8404:     -0.5004:  0/106: 53
+:O(C)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                            :   -21.44745:      3.1800:      3.6639:     -0.4839:  0/145: 204
+:O(C)c1ccc(cc1)C[N@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccc(OC)cc2)CC)=CC1=O)CC                                                :    86.01334:      7.2920:      7.7135:     -0.4215:  0/226: 326
+:O(C)c1ccc(cc1)[C@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                      :    70.00455:      6.9790:      7.1102:     -0.1312:  0/163: 686
+:O(C)c1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                              :   -28.26457:      3.6020:      3.4070:      0.1950:  0/139: 203
+:O(C)c1ccccc1CN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OC)CC)C)C)CC                                                       :    76.19648:      7.7300:      7.3436:      0.3864:  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                                   :    85.74836:      8.0900:      7.7035:      0.3865:  0/268: 79
+:O(C)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1OC)(CC)C)C)C)(CC)C                                           :    86.97453:      7.9200:      7.7497:      0.1703:  0/244: 75
+:O(C)c1ccccc1C[N@@](C(C)C)CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)C(C)C)=CC1=O                                             :    82.82817:      7.8890:      7.5935:      0.2955:  0/232: 324
+:O(C)c1ccccc1C[N@@](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)C)C)CC                                               :    74.88887:      7.7930:      7.2943:      0.4987:  0/226: 286
+:O(C)c1ccccc1C[N@@](CCCCCCN1C(=O)c2c3c(ccc4c3c(cc2)C(=O)N(CCCCCC[N@@](Cc2ccccc2OC)CC)C4=O)C1=O)CC                             :   132.58376:      9.4320:      9.4685:     -0.0365:  4/280: 299
+:O(C)c1ccccc1C[N@@](CCCCCCN1CC(=O)N(CC1=O)CCCCCC[N@@](Cc1ccccc1OC)CC)CC                                                       :    89.12395:      7.7990:      7.8307:     -0.0317:  0/202: 294
+:O(C)c1ccccc1C[N@@](Cc1ccc(cc1)C(=O)c1cc(OC)c(OC)cc1)C                                                                        :    27.09617:      5.4310:      5.4932:     -0.0622:  0/154: 633
+:O(C)c1ccccc1C[N@](CCC[N@](CCCNCCC[n+]1c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)C)C                                                :    58.18890:      6.0210:      6.6650:     -0.6440:  7/229: 307
+:O(C)c1ccccc1[C@@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                       :    65.10479:      6.6310:      6.9256:     -0.2946:  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                                                       :    73.19660:      7.5090:      7.2305:      0.2785:  0/202: 593
+:O(CCC)c1ccccc1CN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OCCC)CC)C)C)CC                                                   :    71.81120:      7.4700:      7.1783:      0.2917:  0/220: 68
+:O(CCCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                          :    30.00369:      5.7930:      5.6028:      0.1902:  0/196: 609
+:O(CCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                           :    28.38537:      5.5380:      5.5418:     -0.0038:  0/193: 607
+:O1CCCc2c1nc1c(cccc1)c2N                                                                                                      :    40.73977:      6.5800:      6.0074:      0.5726:  0/ 67: 38
+:O1CCN(CC1)CCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                            :    68.53400:      7.2220:      7.0548:      0.1672:  1/187: 695
+:O1CCN(CC1)CCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                     :    73.85957:      7.6760:      7.2555:      0.4205:  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           :    45.42026:      6.4550:      6.1838:      0.2712:  2/322: 715
+:O1[C@@H]2N(c3c(cc(OC(=O)NC)cc3)[C@@]2(CC1)C)C                                                                                :    69.87077:      7.5690:      7.1052:      0.4638:  0/127: 454
+:O1[C@@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@@](C2)(C1)C                                                                         :    67.64070:      7.0130:      7.0211:     -0.0081:  4/148: 470
+:O1[C@H]2N(c3c(cc(OC(=O)NC)cc3)[C@@]2(CC1)C)C                                                                                 :    72.17876:      7.5690:      7.1922:      0.3768:  0/127: 453
+:O1c2c(ccc(OC)c2)C(=O)C=C1c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                                        :    18.48662:      4.0940:      5.1688:     -1.0748:  1/154: 511
+:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3)C)c2)C(=O)c2c1cccc2                                                                        :    44.93683:      5.5500:      6.1656:     -0.6156:  0/154: 231
+:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3OC)C)c2)C(=O)c2c1cccc2                                                                      :    42.00733:      5.6620:      6.0552:     -0.3932:  3/160: 242
+:O1c2c(ccc(OCCC[N@@](Cc3ccccc3)C)c2)C(=O)c2c1cccc2                                                                            :    38.46353:      5.5720:      5.9216:     -0.3496:  0/142: 227
+:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)c2)C(=O)c2cccnc12                                                             :    82.36851:      7.3770:      7.5762:     -0.1992:  0/190: 537
+:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc(OC)ccc2)C)C1=O                                                                  :    57.19167:      6.1460:      6.6274:     -0.4814:  0/172: 487
+:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@](Cc2ccccc2)C)C1=O                                                                       :    55.94559:      7.3520:      6.5804:      0.7716:  0/160: 484
+:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)ccc2C=CC1=O                                                                            :    91.02520:      8.2440:      7.9024:      0.3416:  0/145: 538
+:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)ccc2C=CC1=O                                                                      :    97.86309:      7.8860:      8.1601:     -0.2741:  0/163: 541
+:O=C(CCCNc1c2CCCCc2nc2c1cccc2)CCCNc1c2CCCCc2nc2c1cccc2                                                                        :    97.90546:      8.7380:      8.1617:      0.5763:  0/157: 302
+:O=C(c1ccc(cc1)C[N@](Cc1ccccc1)C)c1cc2c(cc1)cccc2                                                                             :    17.25278:      4.7080:      5.1223:     -0.4143:  0/142: 639
+:O=C1N(Cc2ccc(cc2)-c2ccccc2C(OC(C)(C)C)=O)C(=NC12CCCC2)CCCC                                                                   :    59.65522:      6.5710:      6.7202:     -0.1492:  8/172: 182
+:O=C1NC2=C(C=C1)[C@@]/1(\N=C\C(=C\c3ccccc3)\CCCCC)CC(=C[C@@H](C2)\C\1=C/C)C                                                   :    68.77106:      7.2920:      7.0637:      0.2283:  0/214: 590
+:O=C1NC2=C(C=C1)[C@@]/1(\N=C\C=C\c3ccc(N(C)C)cc3)CC(=C[C@@H](C2)\C\1=C/C)C                                                    :    90.13731:      7.3980:      7.8689:     -0.4709:  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                                                           :    75.74395:      7.6200:      7.3265:      0.2935:  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                                                          :    89.69550:      7.6580:      7.8523:     -0.1943:  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     :    18.22015:      5.3600:      5.1588:      0.2012:  8/337: 720
+:O=[N+]([O-])c1cc2c(nc3c(CCCC3)c2N)cc1                                                                                        :    30.42894:      5.5200:      5.6188:     -0.0988:  0/109: 24
+:O=[N+]([O-])c1cc2c(nc3c(CCCC3)c2NCc2ccccc2)cc1                                                                               :    26.93992:      5.8000:      5.4874:      0.3126:  0/136: 47
+:O=[N+]([O-])c1cc2nc3c(CCCC3)c(NCc3ccccc3)c2cc1                                                                               :    40.32668:      5.3200:      5.9918:     -0.6718:  0/136: 48
+:O[C@@H]1c2c(nc3c(cccc3)c2N)CCC1                                                                                              :    48.37800:      6.7900:      6.2952:      0.4948:  1/ 88: 32
+:O\1c2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1cc(OC)c(OC)c(OC)c1                                            :   119.91144:      9.2840:      8.9909:      0.2931:  3/241: 263
+:S(Cc1ccc(cc1)CSCc1oc(cc1)CN(C)C)Cc1oc(cc1)CN(C)C                                                                             :    58.87046:      6.5850:      6.6906:     -0.1056:  1/142: 672
+:S(Cc1oc(cc1)CN(C)C)CCCCCCCCCCSCc1oc(cc1)CN(C)C                                                                               :    53.66091:      5.8860:      6.4943:     -0.6083:  0/136: 669
+:S(Cc1oc(cc1)CN(C)C)CCCCCSCc1oc(cc1)CN(C)C                                                                                    :    45.56928:      6.0460:      6.1894:     -0.1434:  0/121: 664
+:S(Cc1oc(cc1)CN(C)C)CCCSCc1oc(cc1)CN(C)C                                                                                      :    42.33263:      6.4810:      6.0674:      0.4136:  0/115: 662
+:S(Cc1oc(cc1)CN(C)C)CCN\C=N\CCSCc1oc(cc1)CN(C)C                                                                               :    23.27328:      5.5230:      5.3492:      0.1738:  2/136: 656
+:S=P(N(Cc1ccccc1)C)(c1ccccc1)c1ccccc1                                                                                         :   -52.85510:      2.9210:      2.4803:      0.4407:  3/106: 186
+:[Se]=P(N(Cc1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1                                                                               :   -59.46057:      2.2440:      2.2314:      0.0126:  5/133: 196
+:n1c2c([C@@H]3CC(=C[C@H](C2)C3)CC)c(N)c2cccnc12                                                                               :    42.45589:      6.0680:      6.0721:     -0.0041:  1/133: 565
+:o1nc(c2c1cc(NC(=O)C)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   113.29575:      8.5530:      8.7416:     -0.1886:  0/133: 90
+:o1nc(c2c1cc(OC)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                     :    92.47216:      8.0810:      7.9569:      0.1241:  0/118: 88
+:o1nc(c2c1cc(cc2)C(=O)N)CCC1CCN(CC1)Cc1ccccc1                                                                                 :   110.84991:      8.0560:      8.6495:     -0.5935:  0/130: 98
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CC(O)C1CC[N+](CC1)(Cc1ccccc1)C                                                                     :    67.14595:      7.3670:      7.0025:      0.3645:  0/166: 114
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(Cc1ccccc1)C                                                                        :    79.06395:      8.0970:      7.4516:      0.6454:  0/157: 112
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(Cc1oc([N+](=O)[O-])cc1)C                                                           :    95.97491:      7.4950:      8.0889:     -0.5939:  0/196: 125
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)C                                                                                   :    41.63108:      6.0460:      6.0410:      0.0050:  0/124: 128
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC                                                                                  :    40.94424:      6.5530:      6.0151:      0.5379:  0/127: 129
+:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)Cc1ccc(cc1)C(OC)=O                                                                  :    55.16328:      6.0000:      6.5509:     -0.5509:  0/175: 138
-:BrC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(Br)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                            :   102.68907:      8.5750:      8.3419:      0.2331: 11/229: 315
-:Brc1ccc(cc1)CN1C(=O)C2(N=C1CCCC)CCCC2                                                                                        :    49.30104:      7.1550:      6.3300:      0.8250:  6/106: 183
-:Clc1c2N=C3N(CCCCC3)Cc2ccc1                                                                                                   :    39.12293:      5.8200:      5.9465:     -0.1265:  4/ 73: 13
-:Clc1cc(ccc1Cl)\C=C\1/Oc2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C/1=O                                                    :    91.64115:      8.0970:      7.9256:      0.1714: 10/211: 268
-:Clc1cc2CN3C(=Nc2cc1)CCCCC3                                                                                                   :    44.36144:      6.3000:      6.1439:      0.1561:  5/ 73: 15
-:Clc1cc2c(cc1)c(NCCN)c1CCCCc1c2                                                                                               :    64.54536:      7.6680:      6.9045:      0.7635:  0/ 85: 173
-:Clc1cc2nc3c(C4CC(=CC(C4)C3)C)c(NCC[N-][NH+]=N)c2cc1                                                                          :    86.97258:      8.0610:      7.7497:      0.3113: 16/148: 579
-:Clc1cc2nc3c(CCCC3)c(NCCCCCCC(=O)NCCc3c4c([nH]c3)cccc4)c2cc1                                                                  :   136.14852:     10.0000:      9.6028:      0.3972: 10/172: 221
-:Clc1cc2nc3c(CCCC3)c(NCCCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                   :   105.71678:      7.9550:      8.4560:     -0.5010: 17/217: 343
-:Clc1cc2nc3c(CCCC3)c(NCCCNCCCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                                :   116.21837:      8.8120:      8.8518:     -0.0398: 14/178: 154
-:Clc1ccc(cc1)-c1nc2c(cc(cc2)C(=O)NCCCCCCCCNc2c3CCCCc3nc3c2ccc(Cl)c3)c2OCCCc12                                                 :   102.83667:      8.1530:      8.3475:     -0.1945: 13/220: 338
-:Fc1cc2nc3c(CCCC3)c(NCCCCCCC)c2cc1                                                                                            :    71.89084:      7.3500:      7.1813:      0.1687:  1/ 97: 54
-:Fc1ccc(cc1)C(N1CCN(CC1)CCN1CCCCC1)c1ccc(F)cc1                                                                                :    67.56032:      6.8990:      7.0181:     -0.1191:  1/133: 641
-:N12C(=Nc3c(C1)cccc3)CCCCC2                                                                                                   :    22.60760:      5.4200:      5.3241:      0.0959:  6/ 76: 12
-:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccc(cc1)-c1ccccc1)CC                                                             :    49.97365:      7.1490:      6.3554:      0.7936:  4/187: 675
-:O(C(=O)C=1[C@@H](c2c(nc3c(CCCC3)c2N)NC=1C)c1ccccc1)CC                                                                        :    58.38090:      6.9140:      6.6722:      0.2418:  0/154: 674
-:O(C(=O)N(C)C)c1c2c(CC[C@@H]2[N@@](CC#C)C)ccc1                                                                                :    17.25472:      5.1550:      5.1224:      0.0326:  2/127: 393
-:O(C(=O)N(C)C)c1cc(ccc1)CCN[C@@H](C#C)C                                                                                       :    46.61362:      6.7700:      6.2288:      0.5412:  1/109: 428
-:O(C(=O)N(C)C)c1cc(ccc1)C[C@@H](NCC#C)C                                                                                       :    26.43666:      6.2680:      5.4684:      0.7996:  0/109: 417
-:O(C(=O)N(C)C)c1cc2c(CCC[C@@H]2N)cc1                                                                                          :    34.17407:      5.8300:      5.7600:      0.0700:  0/100: 365
-:O(C(=O)N(C)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                         :    52.57853:      6.6780:      6.4535:      0.2245:  0/148: 450
-:O(C(=O)N(C)c1ccccc1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                :    16.82295:      6.2600:      5.1061:      1.1539:  0/130: 404
-:O(C(=O)N(CCC)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                     :    26.67361:      5.0710:      5.4773:     -0.4063:  0/115: 376
-:O(C(=O)N(CCCCCC)C)c1cc(ccc1)C[C@H]([N@@](CC#C)C)C                                                                            :    15.80405:      5.6990:      5.0677:      0.6313:  0/142: 424
-:O(C(=O)NC)c1cc2c([N@]([C@H]3[N@@](CC[C@@]23C)C)Cc2ccccc2)cc1                                                                 :    67.97870:      6.7940:      7.0339:     -0.2399:  0/172: 527
-:O(C(=O)NCCC)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                                        :    36.04166:      5.6230:      5.8304:     -0.2074:  0/106: 383
-:O(C(=O)Nc1c(cccc1CC)CC)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                               :    50.98930:      5.8240:      6.3936:     -0.5696:  0/178: 447
-:O(C(=O)Nc1ccc(cc1)C(C)C)c1cc2c(N[C@@H]3NCC[C@@]23C)cc1                                                                       :    63.29298:      6.9590:      6.8573:      0.1017:  2/154: 477
-:O(C(=O)Nc1ccc(cc1)C)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                  :    52.42498:      6.8540:      6.4478:      0.4062:  0/169: 432
-:O(C(=O)Nc1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C=O)cc1                                                                   :    51.23467:      6.1080:      6.4029:     -0.2949:  0/166: 652
-:O(C(=O)Nc1ccccc1)c1cc2c(N[C@@H]3NCC[C@]23C)cc1                                                                               :    51.40318:      6.6360:      6.4092:      0.2268:  2/133: 514
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                    :    94.23405:      7.7700:      8.0233:     -0.2533:  1/169: 211
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                  :    97.47070:      8.2480:      8.1453:      0.1027:  1/175: 213
-:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                :   100.70735:      8.2940:      8.2672:      0.0268:  1/181: 215
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)CN(CC)CC                                                                                      :    16.77591:      4.4340:      5.1043:     -0.6703:  0/115: 626
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@](Cc1ccccc1)CC                                                                            :    23.55200:      6.2440:      5.3597:      0.8843:  0/145: 627
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@](Cc1ccccc1)CCO                                                                           :    22.74466:      5.8510:      5.3293:      0.5217:  0/148: 635
-:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)C[N@]1CCc2c(C1)cccc2                                                                          :    21.42756:      4.2680:      5.2796:     -1.0116:  2/151: 631
-:O(C)c1cc2CC(Cc2cc1OC)CC1CCN(CC1)CCNc1c2CCCCc2cc2c1cccc2                                                                      :   110.08381:      8.2900:      8.6206:     -0.3306:  0/163: 157
-:O(C)c1cc2c(CC\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                                    :    29.82081:      5.2690:      5.5959:     -0.3269:  4/166: 620
-:O(C)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                                     :    30.81555:      6.2010:      5.6334:      0.5676:  4/163: 604
-:O(C)c1ccccc1CC[N@@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@](CCc2ccccc2OC)CC)=CC1=O)CC                                                  :    79.81642:      7.7620:      7.4800:      0.2820:  0/220: 312
-:O(C)c1ccccc1CN(C(C)C)CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(Cc1ccccc1OC)C(C)C)C)C                                                 :    79.21843:      7.1400:      7.4574:     -0.3174:  0/226: 80
-:O(C)c1ccccc1C[N@@](CCCCCC(=O)N1CCN(CC1)C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)CC                                                     :    76.54702:      7.5900:      7.3568:      0.2332:  0/208: 288
-:O(C)c1ccccc1C[N@](CCCCCCNC1=CC(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)C)=CC1=O)C                                                      :    94.06094:      7.1090:      8.0168:     -0.9078:  0/208: 323
-:O(C)c1ccccc1C[N@](CCCCCCNC=1C(=O)C(C)=C(NCCCCCC[N@@](Cc2ccccc2OC)CC)C(=O)C=1C)CC                                             :    86.90615:      8.0220:      7.7472:      0.2748:  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                                                        :    77.18496:      7.6020:      7.3808:      0.2212:  2/199: 585
-:O(CCC)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1OCCC)(CC)C)C)C)(CC)C                                       :    82.58925:      7.7600:      7.5845:      0.1755:  0/256: 76
-:O(CCCCCCCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                        :    42.41833:      6.2920:      6.0707:      0.2213:  4/202: 615
-:O(CCCCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                           :    37.56336:      6.0510:      5.8877:      0.1633:  4/193: 612
-:O(CCCCN(CC)CC)c1cc2c(cc1)C(=O)/C(/C2)=C/c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                         :    31.62202:      5.4030:      5.6638:     -0.2608:  0/199: 611
-:O(CCN(CC)CC)c1cc2c(C\C(=C/c3ccc(cc3)C[N@@](Cc3ccccc3)C)\C2=O)cc1                                                             :    34.32671:      5.8150:      5.7657:      0.0493:  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                      :    89.68977:      7.6350:      7.8521:     -0.2171:  1/307: 560
-:O1C=CC(=O)c2c1cc(OCCC[N@](Cc1cc(OC(=O)NCCCCCCC)ccc1)C)cc2                                                                    :    79.60786:      7.6780:      7.4721:      0.2059:  0/169: 542
-:O1CCN(CC1)CCCCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                          :    71.77065:      7.3980:      7.1768:      0.2212:  1/193: 697
-:O1CCN(CC1)CCCCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                   :    77.09622:      7.5620:      7.3775:      0.1845:  0/217: 284
-:O1CCN(CC1)CCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                                   :    57.20573:      6.1550:      6.6279:     -0.4729:  1/166: 688
-:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1C(C)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](O)[C@H]([C@@H](NC)C)[C@]2(CC1=O)C)C)C                 :    55.22392:      6.2870:      6.5532:     -0.2662:  2/304: 718
-:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1[C@H](CC)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](O)[C@H]([C@@H](N(C)C)C)[C@]2(CC1=O)C)C)C         :    46.02282:      6.5770:      6.2065:      0.3705:  3/328: 716
-:O1C\C(=C/c2cc(OC)c(OC)c(OC)c2)\C(=O)c2c1cc(OCCCCCCC[N@](Cc1cc(OC(=O)NC)ccc1)C)cc2                                            :    90.96986:      8.0080:      7.9003:      0.1077:  2/241: 271
-:O1[C@@H]2N(c3c(cc(OC(=O)NCC)cc3)[C@@]2(CC1)C)C                                                                               :    68.61704:      7.0860:      7.0579:      0.0281:  0/130: 456
-:O1[C@@H]2Oc3c(cc(OC(=O)NCC)cc3)[C@@]2(CC1)C                                                                                  :    70.80453:      7.0000:      7.1404:     -0.1404:  1/121: 460
-:O1[C@H]2N(c3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@]2(CC1)C)C                                                                          :    71.07036:      6.8480:      7.1504:     -0.3024:  2/151: 458
-:O1[C@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@]2(CC1)C                                                                             :    73.25786:      7.4440:      7.2328:      0.2112:  3/142: 463
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc(N)cc2                                                                         :    62.23396:      6.5510:      6.8174:     -0.2664:  0/151: 503
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc(OC)cc2                                                                        :    55.47778:      6.7880:      6.5628:      0.2252:  0/154: 493
-:O1c2c(C=C(c3ccc(cc3)C[N@@](Cc3ccccc3)C)C1=O)cc([N+](=O)[O-])cc2                                                              :    50.70988:      6.8300:      6.3831:      0.4469:  0/184: 502
-:O1c2c(ccc(OCC#CC[N@@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)c2c1cccc2                                                                :    46.15714:      6.6780:      6.2115:      0.4665:  0/178: 280
-:O1c2c(ccc(OCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)c2c1cccc2                                                                  :    82.78866:      7.4320:      7.5920:     -0.1600:  0/175: 258
-:O1c2c(ccc(OCCCC[N@](Cc3cc(OC(=O)NCCCCCCC)ccc3)C)c2)C(=O)c2c1cccc2                                                            :    89.62655:      7.0000:      7.8497:     -0.8497:  0/193: 529
-:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NC)ccc3)CCC)c2)C(=O)c2c1cccc2                                                                :    72.21944:      8.3980:      7.1937:      1.2043:  0/178: 552
-:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCCC)ccc3)C)c2)C(=O)c2cccnc12                                                                :    77.51354:      8.0510:      7.3932:      0.6578:  0/181: 536
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc(ccc2)C)C)C1=O                                                                   :    53.07769:      6.9140:      6.4723:      0.4417:  0/169: 498
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2C)C)C1=O                                                                     :    51.62395:      6.4370:      6.4176:      0.0194:  0/163: 497
-:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2[N+](=O)[O-])C)C1=O                                                          :    44.03342:      6.0060:      6.1315:     -0.1255:  2/196: 494
-:O1c2cc(OC)ccc2C=C(c2ccc(cc2)C[N@@](Cc2ccccc2)C)C1=O                                                                          :    40.25250:      6.0500:      5.9890:      0.0610:  0/148: 491
-:O1c2cc(OCCC[N@](Cc3cc(OC(=O)NCCCC)ccc3)C)ccc2C=CC1=O                                                                         :    93.00811:      7.8540:      7.9771:     -0.1231:  0/154: 540
-:O=C(CCC1CC[N+](CC1)(Cc1ccccc1)C)c1cc2c(cc(cc2)C)cc1                                                                          :    66.53985:      7.3010:      6.9797:      0.3213:  0/151: 148
-:O=C(CCC1CC[N+](CC1)(Cc1ccccc1)C)c1nn(cc1)-c1ccccc1                                                                           :    68.46099:      7.6580:      7.0521:      0.6059:  7/148: 150
-:O=C(N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1)(CC)C)C)C)CCCCC[N+](Cc1ccccc1)(CC)C                                                 :    89.80640:      7.4300:      7.8565:     -0.4265:  0/226: 72
-:O\1c2c(ccc(OCCCCCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1cc2c(cc1)cccc2                                                :   102.18098:      8.6800:      8.3228:      0.3572:  3/229: 265
-:O\1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1c2c(ccc1)cccc2                                                    :    96.58189:      8.1640:      8.1118:      0.0522:  3/217: 261
-:O\1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NC)ccc3)C)c2)C(=O)/C/1=C/c1cc(OC)c(OC)c(OC)c1                                                :   113.43814:      8.5240:      8.7470:     -0.2230:  3/229: 260
-:S(Cc1ccc(cc1)-c1ccc(cc1)CSCc1oc(cc1)CN(C)C)Cc1oc(cc1)CN(C)C                                                                  :    50.46321:      6.7450:      6.3738:      0.3712:  5/175: 673
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCCCSCc1oc(cc1)CN(C)C                                                                                :    52.04258:      6.3370:      6.4333:     -0.0963:  0/133: 668
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCCSCc1oc(cc1)CN(C)C                                                                                 :    50.42426:      6.3280:      6.3724:     -0.0444:  0/130: 667
-:S(Cc1oc(cc1)CN(C)C)CCCCCCCSCc1oc(cc1)CN(C)C                                                                                  :    48.80593:      6.2150:      6.3114:     -0.0964:  0/127: 666
-:S(Cc1oc(cc1)CN(C)C)CCCCCCSCc1oc(cc1)CN(C)C                                                                                   :    47.18761:      6.1310:      6.2504:     -0.1194:  0/124: 665
-:S(Cc1oc(cc1)CN(C)C)CCN/C(/[N+](=O)[O-])=C/NCCSCc1oc(cc1)CN(C)C                                                               :    60.20376:      7.1310:      6.7409:      0.3901:  9/184: 654
-:S(Cc1oc(cc1)CN(C)C)CCSCc1oc(cc1)CN(C)C                                                                                       :    40.71431:      6.3010:      6.0064:      0.2946:  0/112: 661
-:[Se]=P(N(Cc1ccccc1)CC)(c1ccccc1)c1ccccc1                                                                                     :   -59.66561:      2.1800:      2.2237:     -0.0437:  5/115: 195
-:n1c2c(CCCC2)c(N)c2c1cccc2                                                                                                    :    45.13746:      6.8330:      6.1731:      0.6599:  1/ 73: 43
-:n1c2c(CCCC2)c(NCCCCCCC)c2cc(ccc12)C                                                                                          :    57.73289:      6.4100:      6.6478:     -0.2378:  2/103: 49
-:n1c2c([C@@H]3CC(=C[C@H](C2)C3)C)c(N)c2cccnc12                                                                                :    46.01717:      6.0920:      6.2063:     -0.1143:  1/130: 564
-:o1nc(c2c1c(OC)ccc2)CCC1CCN(CC1)Cc1ccccc1                                                                                     :    88.46923:      8.1490:      7.8061:      0.3429:  0/118: 89
-:o1nc(c2c1cc(O)cc2)CCC1CCN(CC1)Cc1ccccc1                                                                                      :    92.21976:      7.5850:      7.9474:     -0.3624:  0/115: 95
-:o1nc(c2cc(C)c(cc12)C)CCC1CCN(CC1)Cc1ccccc1                                                                                   :    88.78807:      8.2370:      7.8181:      0.4189:  2/124: 86
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CC(OC)C1CC[N+](CC1)(Cc1ccccc1)C                                                                    :    65.58422:      6.9210:      6.9436:     -0.0226:  0/169: 116
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC1CC1                                                                              :    72.13196:      6.9590:      7.1904:     -0.2314:  0/139: 132
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC1CCC1                                                                             :    73.75029:      7.3980:      7.2514:      0.1466:  0/142: 133
-:s1c2cc(OC)c(OC)cc2cc1C(=O)CCc1cc[n+](cc1)CC=C                                                                                :    39.63843:      6.2680:      5.9659:      0.3021:  0/133: 130
#:Brc1cc(ccc1)C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                              :   -27.89383:      3.9390:      3.4210:      0.5180:  4/136: 200
#:Brc1cc2onc(c2cc1)CCC1CCN(CC1)Cc1ccccc1                                                                                       :    55.53573:      7.3010:      6.5650:      0.7360:  9/109: 96
#:Brc1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                                :   -34.71095:      3.1610:      3.1641:     -0.0031:  4/130: 199
#:ClC=1C(=O)C(NCCCCCC[N@@](Cc2ccccc2OC)CC)=C(Cl)C(=O)C=1NCCCCCC[N@@](Cc1ccccc1OC)CC                                            :    96.05232:      8.5160:      8.0918:      0.4242:  7/229: 314
#:Clc1c2CN3C(=Nc2ccc1)CCCCC3                                                                                                   :    45.23565:      5.7700:      6.1768:     -0.4068:  5/ 73: 16
#:Clc1c2c(nc3c(CCCC3)c2NCCCCCC(=O)NCCc2c3c([nH]c2)cccc3)ccc1                                                                   :   111.84862:      9.0600:      8.6871:      0.3729:  8/169: 222
#:Clc1c2nc3c(CCCC3)c(N)c2ccc1                                                                                                  :    61.97439:      7.1600:      6.8076:      0.3524:  0/ 76: 17
#:Clc1cc2c(cc1)c(NCCCN1CCC(CC1)CC1Cc3cc(OC)c(OC)cc3C1)c1CCCCc1c2                                                               :   103.66293:      8.9750:      8.3786:      0.5964:  4/181: 163
#:Clc1cc2nc3c(C4CC(=CC(C4)C3)CC)c(NCC[N-][NH+]=N)c2cc1                                                                         :    83.41130:      7.8630:      7.6155:      0.2475: 16/151: 580
#:Clc1cc2nc3c(CCCC3)c(NCCCCCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                 :   108.95343:      7.8540:      8.5780:     -0.7240: 17/223: 345
#:Clc1cc2nc3c(CCCC3)c(NCCCCNC(=O)CCc3cc4c(nc(c5CCCOc45)-c4ccccc4)cc3)c2cc1                                                     :   102.48013:      7.7800:      8.3341:     -0.5541: 17/211: 341
#:Clc1cc2nc3c(CCCC3)c(NCCCNCCCCCCOc3c4c5c([nH]c4ccc3)cccc5)c2cc1                                                               :   117.83670:      8.5900:      8.9128:     -0.3228: 14/181: 153
#:Clc1cc2nc3c(CCCC3)c(NNC(=O)CCCCCNC(=O)c3cc(OCC[N+](CC)(CC)CC)c(OCC[N+](CC)(CC)CC)cc3OCC[N+](CC)(CC)CC)c2cc1                  :    88.73756:      8.1840:      7.8162:      0.3678:  5/316: 561
#:Clc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)CC)c(N)c2cc1                                                                             :    68.04430:      7.6400:      7.0364:      0.6036:  0/136: 8
#:Clc1ccc(cc1)-c1nc2c(cc(cc2)C(=O)NCCCCCCCNc2c3CCCCc3nc3c2ccc(Cl)c3)c2OCCCc12                                                  :   101.21834:      7.7380:      8.2865:     -0.5485: 13/217: 337
#:Clc1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OCCN(C)C)=O                                                                                :   -28.72304:      3.1610:      3.3897:     -0.2287:  1/130: 202
#:FC(F)(F)c1ccccc1C[N+](CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](Cc1ccccc1C(F)(F)F)(CC)C)C)C)(CC)C                                 :   100.24498:      7.9300:      8.2498:     -0.3198:  9/274: 74
#:FC(F)(F)c1ccccc1[C@@H]1c2c(nc3c(CCCC3)c2N)NC(C)=C1C(OCC)=O                                                                   :    76.35844:      6.6460:      7.3497:     -0.7037:  5/169: 679
#:Fc1cc2nc3c(CCCC3)c(N)c2cc1                                                                                                   :    58.60928:      7.0600:      6.6808:      0.3792:  1/ 76: 25
#:Fc1cc2nc3c([C@@H]4CC(=C[C@H](C3)C4)CC)c(N)c2cc1                                                                              :    73.61204:      6.9700:      7.2462:     -0.2762:  1/136: 4
#:O(C(=O)N(C)C)c1c2c(CC[C@@H]2N)ccc1                                                                                           :    33.42996:      6.3370:      5.7319:      0.6051:  0/ 97: 362
#:O(C(=O)N(C)C)c1c2c(CC[C@@H]2NCC#C)ccc1                                                                                       :    29.49078:      5.6020:      5.5835:      0.0185:  0/109: 391
#:O(C(=O)N(C)C)c1cc(ccc1)CCN                                                                                                   :    24.92726:      6.6380:      5.4115:      1.2265:  0/ 76: 405
#:O(C(=O)N(C)C)c1cc(ccc1)CC[N@@](CC#C)C                                                                                        :    15.49402:      6.0710:      5.0560:      1.0150:  0/106: 414
#:O(C(=O)N(C)C)c1cc2c(CC[C@@H]2N(C)C)cc1                                                                                       :    31.93891:      5.6680:      5.6757:     -0.0077:  0/109: 402
#:O(C(=O)N(C)C1CCCCC1)c1cc(ccc1)C[C@@H]([N@@](CC#C)C)C                                                                         :    28.81650:      5.2010:      5.5581:     -0.3571:  0/148: 427
#:O(C(=O)N(C)C1CCCCC1)c1cc2c(CC[C@@H]2N)cc1                                                                                    :    50.78821:      5.4020:      6.3861:     -0.9841:  0/118: 354
#:O(C(=O)N(C)c1ccc(OC)cc1)c1cc2c(CC[C@@H]2N)cc1                                                                                :    29.01614:      6.5230:      5.5656:      0.9574:  0/130: 355
#:O(C(=O)N(C)c1ccc(OC)cc1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                            :    25.07696:      6.0660:      5.4172:      0.6488:  0/142: 381
#:O(C(=O)N(C)c1ccccc1)c1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1                                                                  :    40.78491:      6.1610:      6.0091:      0.1519:  0/169: 451
#:O(C(=O)N(CC)C1CCCCC1)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                               :    43.28775:      4.7470:      6.1034:     -1.3564:  0/133: 385
#:O(C(=O)N(CCC)C)c1cc2c(CC[C@H]2NCC#C)cc1                                                                                      :    28.98160:      4.9670:      5.5643:     -0.5973:  0/115: 375
#:O(C(=O)N(CCCCCC)C)c1cc2c(CC[C@@H]2N)cc1                                                                                      :    35.46777:      6.2760:      5.8087:      0.4673:  0/112: 353
#:O(C(=O)N(Cc1ccccc1)C)c1cc2c(CC[C@@H]2NCC#C)cc1                                                                               :    33.75939:      5.7500:      5.7443:      0.0057:  0/133: 386
#:O(C(=O)NC)c1cc2c(N[C@H]3[N@@](CC[C@@]23C)C)cc1                                                                               :    64.75240:      7.2460:      6.9123:      0.3337:  1/130: 524
#:O(C(=O)Nc1ccc(cc1)C(C)C)c1cc2c(N([C@@H]3NCC[C@@]23C)C)cc1                                                                    :    58.17962:      6.4890:      6.6646:     -0.1756:  1/163: 474
#:O(C(=O)Nc1ccccc1)c1cc2c(N(C3N(CC[C@@]23C)C)Cc2ccccc2)cc1                                                                     :    43.09501:      6.6100:      6.0962:      0.5138:  2/163: 649
#:O(C)c1c(OC)cc(cc1OC)C(=O)NCCCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                                                 :    99.08903:      8.2810:      8.2063:      0.0747:  1/178: 214
#:O(C)c1c(OC)cc(cc1OC)C(=O)NNc1c2CCCCc2nc2c1cccc2                                                                              :    63.18796:      6.4130:      6.8533:     -0.4403:  1/139: 205
#:O(C)c1c2c(nc3c(CCCC3)c2N)ccc1                                                                                                :    47.20672:      6.2100:      6.2511:     -0.0411:  0/ 85: 29
#:O(C)c1cc(ccc1OC)C(=O)c1ccc(cc1)CN(Cc1cc([NH+](O)[O-])ccc1)C                                                                  :    21.07512:      5.3700:      5.2663:      0.1037:  5/175: 632
#:O(C)c1cc2c(CC(CC3CCN(CC3)CCNc3c4CCCCc4cc4c3cccc4)C2=O)cc1OC                                                                  :   122.30510:      8.3940:      9.0811:     -0.6871:  6/175: 159
#:O(C)c1cc2c(CC(CCC3CC[N+](CC3)(Cc3ccccc3)C)C2=O)cc1OC                                                                         :    70.83573:      6.6020:      7.1415:     -0.5395:  3/154: 151
#:O(C)c1ccc(cc1)\C=N\[C@@]1/2CC(=C[C@@H](CC=3NC(=O)C=CC1=3)\C\2=C/C)C                                                          :    76.18700:      7.5090:      7.3432:      0.1658:  0/193: 584
#:O(C)c1ccccc1CN(CCCCCC(=O)N(C(C)C)CCCCCCCCN(C(C)C)C(=O)CCCCCN(Cc1ccccc1OC)CC)CC                                               :    74.97031:      7.7400:      7.2974:      0.4426:  0/232: 71
#:O(C)c1ccccc1C[N+](CCCCCCOCCCCCCCCOCCCCCC[N+](Cc1ccccc1OC)(CC)C)(CC)C                                                         :    51.39622:      7.1100:      6.4090:      0.7010:  2/202: 82
#:O(C)c1ccccc1C[N@@](CCCCCC(=O)N1Cc2c3c(C1)ccc1CN(Cc(c13)cc2)C(=O)CCCCC[N@@](Cc1ccccc1OC)CC)CC                                 :    84.16145:      8.3160:      7.6437:      0.6723:  6/268: 292
#:O(C)c1ccccc1C[N@@](CCCCCCCNC1=CC(=O)C(NCCCCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                 :    86.04154:      8.1080:      7.7146:      0.3934:  0/220: 311
#:O(C)c1ccccc1C[N@@](CCCCCCN1CCN(CCCCCC[N@@](Cc2ccccc2OC)CC)C1=O)CC                                                            :    82.67717:      7.1400:      7.5878:     -0.4478:  0/187: 296
#:O(C)c1ccccc1C[N@@](CCCCNC1=CC(=O)C(NCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                       :    76.33159:      7.8660:      7.3487:      0.5173:  0/202: 309
#:O(C)c1ccccc1C[N@](CCCCCCNc1ccc(NCCCCCC[N@@](Cc2ccccc2OC)CC)cc1)CC                                                            :    72.05088:      7.3720:      7.1873:      0.1847:  0/190: 318
#:O(C)c1ccccc1C[N@](CCCCCNC1=CC(=O)C(NCCCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                      :    86.57617:      8.6270:      7.7347:      0.8923:  0/208: 310
#:O(C)c1ccccc1C[N@](CCCNC1=CC(=O)C(NCCC[N@@](Cc2ccccc2OC)CC)=CC1=O)CC                                                          :    80.10287:      8.6480:      7.4908:      1.1572:  0/196: 320
#:O(CCC[N@](Cc1cc(OC(=O)NC)ccc1)C)c1ccccc1                                                                                     :    46.75917:      7.0990:      6.2342:      0.8648:  0/118: 277
#:O(CC[N+](CC)(CC)CC)c1cc(cc(OCC[N+](CC)(CC)CC)c1)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1cccc2                                       :    84.91320:      7.8010:      7.6721:      0.1289:  1/256: 558
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1cc(ccc1)C[N@@](Cc1ccccc1)C                                                                    :    29.16297:      5.6950:      5.5711:      0.1239:  1/166: 506
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1cc(ccc1)C[N@@](Cc1ccccc1)CC                                                                   :    28.47613:      5.7990:      5.5452:      0.2538:  1/169: 507
#:O1C=C(C(=O)c2cc(OC)c(OC)cc12)c1ccc(cc1)C[N@@](Cc1ccccc1)C                                                                    :    29.16297:      5.9100:      5.5711:      0.3389:  1/166: 505
#:O1CCN(CC1)CCCCCCCCCCCCNC(Oc1cc2c(N([C@H]3[N@@](CC[C@@]23C)C)C)cc1)=O                                                         :    73.38898:      7.1550:      7.2378:     -0.0828:  1/196: 698
#:O1CCN(CC1)CCCCCCCCCNC(Oc1cc(ccc1)C[N@@](CCCOc1cc2Oc3c(cccc3)C(=O)c2cc1)C)=O                                                  :    78.71455:      7.5330:      7.4385:      0.0945:  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              :    48.16341:      6.5240:      6.2872:      0.2368:  2/313: 713
#:O1C[C@]2([C@H]3C(=CC[C@@H]2N=C1C(C)C)C[C@@H]1[C@@H](CC3)[C@@]2(C[C@@H](OC(=O)C(C)(C)C)[C@H]([C@@H](N(C)C)C)[C@]2(CC1=O)C)C)C~:    49.36674:      6.0760:      6.3325:     -0.2565:  2/352: 717
#:O1Cc2c3c(nccc3cc(OC)c2OC)[C@@]1(OC)CC=C                                                                                      :    32.00792:      4.0000:      5.6783:     -1.6783:  5/112: 701
#:O1[C@H]2N(c3c(cc(OC(=O)NC)cc3)[C@]2(CC1)C)C                                                                                  :    67.37638:      7.2520:      7.0112:      0.2408:  0/127: 455
#:O1[C@H]2Oc3c(cc(OC(=O)NCC)cc3)[C@]2(CC1)C                                                                                    :    68.31014:      6.3130:      7.0464:     -0.7334:  1/121: 461
#:O1[C@H]2Oc3c(cc(OC(=O)Nc4ccccc4C)cc3)[C@](C2)(C1)C                                                                           :    74.08220:      7.4200:      7.2639:      0.1561:  4/148: 469
#:O1c2c([C@H]3[N@@](CC[C@H]3C1)C)cccc2OC(=O)NCC                                                                                :    67.02734:      6.3770:      6.9980:     -0.6210:  1/130: 600
#:O1c2c(cc(OC)c(OC)c2)C(=O)C=C1c1cc(ccc1)C[N@@](Cc1ccccc1)C                                                                    :    27.17177:      5.6440:      5.4961:      0.1479:  1/166: 508
#:O1c2c(cc(OC)c(OC)c2)C(=O)c2c1cc(OCCCCCCC[N@@](Cc1ccccc1)C)cc2                                                                :    50.60371:      5.6350:      6.3791:     -0.7441:  0/178: 240
#:O1c2c(ccc(OCCCCCCC[N@@](Cc3ccccc3OC)CC)c2)C(=O)c2c1cccc2                                                                     :    38.44605:      5.5020:      5.9210:     -0.4190:  3/163: 251
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)C(C)C)c2)C(=O)c2c1cccc2                                                           :    75.53222:      7.0000:      7.3185:     -0.3185:  0/193: 554
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)CC)c2)C(=O)c2c1cccc2                                                              :    72.58403:      8.0660:      7.2074:      0.8586:  0/184: 548
#:O1c2c(ccc(OCCC[N@@](Cc3cc(OC(=O)NCCCC)ccc3)CCC)c2)C(=O)c2c1cccc2                                                             :    74.20236:      7.1550:      7.2684:     -0.1134:  0/187: 549
#:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCC)ccc3)C)c2)C(=O)c2c1cccc2                                                                  :    79.91660:      7.8860:      7.4838:      0.4022:  0/175: 531
#:O1c2c(ccc(OCCC[N@](Cc3cc(OC(=O)NCCC)ccc3)C)c2)C(=O)c2c1cccc2                                                                 :    81.53492:      7.5530:      7.5447:      0.0083:  0/178: 532
#:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2cc([N+](=O)[O-])ccc2)C)C1=O                                                        :    52.42377:      6.4340:      6.4477:     -0.0137:  0/202: 495
#:O1c2cc(OC)c(OC)cc2C=C(c2ccc(cc2)C[N@@](Cc2ccc(cc2)C)C)C1=O                                                                   :    53.07769:      6.5090:      6.4723:      0.0367:  0/169: 486
#:O1c2cc(OC)ccc2C=C(c2cc(ccc2)C[N@@](Cc2ccccc2)C)C1=O                                                                          :    40.25250:      5.6400:      5.9890:     -0.3490:  0/148: 490
#:O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=NC12CCCC2)CCCC                                                                              :    54.86493:      6.8680:      6.5397:      0.3283:  4/139: 176
#:O=C1N(Cc2ccc(cc2)-c2ccccc2C#N)C(=NC12CCCC2)CCCC                                                                              :    49.38379:      7.0840:      6.3331:      0.7509: 13/139: 174
#:O=C1NC2=C(C=C1)[C@@]/1(\N=C\c3ccc(N(C)C)cc3)CC(=C[C@@H](C2)\C\1=C/C)C                                                        :    89.38708:      7.5090:      7.8406:     -0.3316:  0/199: 582
#:S(=O)(=O)(Nc1cc2onc(c2cc1)CCC1CCN(CC1)Cc1ccccc1)c1ccccc1                                                                     :    66.15414:      7.8540:      6.9651:      0.8889: 11/166: 92
#:S(Cc1oc(cc1)CN(C)C)CCCCSCc1oc(cc1)CN(C)C                                                                                     :    43.95096:      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-]                                               :    71.43577:      7.5530:      7.1642:      0.3888:  5/232: 659
#:S1SCCC1CCCCC(=O)NCCCCCCNc1c2CCCCc2nc2c1cccc2                                                                                 :    91.03403:      7.5210:      7.9027:     -0.3817:  5/130: 169
#:S1SCCC1CCCCC(=O)NCCCCCNc1c2CCCCc2nc2c1cccc2                                                                                  :    89.41571:      7.4160:      7.8417:     -0.4257:  5/127: 168
#:S1SCCC1CCCCC(=O)NCCNc1c2CCCCc2nc2c1cccc2                                                                                     :    84.56073:      7.0130:      7.6588:     -0.6458:  5/118: 165
#:S=P(NCc1ccccc1)(c1ccccc1)c1ccccc1                                                                                            :   -49.16672:      4.0000:      2.6193:      1.3807:  3/ 97: 187
#:n1c2c(CCCC2)c(N)c2CCCCc12                                                                                                    :    64.67684:      6.4400:      6.9095:     -0.4695:  1/ 73: 42
#:n1c2c(CCCC2)c(N)c2c1cc(cc2)C                                                                                                 :    49.33567:      7.0000:      6.3313:      0.6687:  1/ 82: 21
#:n1c2c(CCCC2)c(NCCCCCCC)c2c1cc(cc2)C                                                                                          :    62.61723:      6.8900:      6.8318:      0.0582:  1/103: 50
#:n1c2c([C@@H]3CC(=C[C@H](C2)C3)CC)c(N)c2c1cncc2                                                                               :    46.40286:      6.1780:      6.2208:     -0.0428:  1/133: 566
#:o1nc(c2c1cc1CC(=O)Nc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   121.94149:      9.0220:      9.0674:     -0.0454:  0/133: 109
#:o1nc(c2c1cc1NC(=O)CCc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                               :   113.88874:      9.2440:      8.7640:      0.4800:  1/136: 110
#:o1nc(c2c1cc1NC(=O)Cc1c2)CCC1CCN(CC1)Cc1ccccc1                                                                                :   124.19711:      9.4810:      9.1524:      0.3286:  1/133: 107
#:o1nc(c2cc(ccc12)C)CCC1CCN(CC1)Cc1ccccc1                                                                                      :    79.40735:      8.1080:      7.4646:      0.6434:  2/115: 85
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(CC(OC(C)(C)C)=O)C                                                                  :    74.25161:      7.1020:      7.2703:     -0.1683:  0/175: 127
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCC1CC[N+](CC1)(CCOc1ccccc1)C                                                                      :    62.69199:      6.4090:      6.8347:     -0.4257:  0/163: 123
#:s1c2cc(OC)c(OC)cc2cc1C(=O)CCCCC1CC[N+](CC1)(Cc1ccccc1)C                                                                      :    82.30060:      6.9590:      7.5736:     -0.6146:  0/163: 113
#:s1c2cc(OC)c(OC)cc2cc1C(=O)C=C1CC[N+](CC1)(Cc1ccccc1)C                                                                        :    71.89850:      6.2840:      7.1816:     -0.8976:  0/157: 118
#:s1nc(c2c1cccc2)CCC1CCN(CC1)Cc1ccccc1                                                                                         :    64.59133:      7.0040:      6.9062:      0.0978:  2/106: 103
