SMILES
stringlengths 18
92
| Deep SMILES
stringlengths 17
96
| SELFIES
stringlengths 64
292
| SAFE
stringlengths 22
109
| Albuterol_Similarity
float64 0.08
0.64
| Amlodipine_MPO
float64 0
0.57
| Celecoxib_Rediscovery
float64 0
0.41
| Deco Hop
float64 0.25
0.62
| DRD2
float64 0
1
| Fexofenadine_MPO
float64 0
0.7
| GSK3B
float64 0
0.84
| Isomers_C7H8N2O2
float64 0
0.74
| Isomers_C9H10N2O2PF2Cl
float64 0
0.87
| JNK3
float64 0
0.43
| Median 1
float64 0
0.23
| Median 2
float64 0.01
0.21
| Mestranol_Similarity
float64 0.02
0.51
| Osimertinib_MPO
float64 0
0.8
| Perindopril_MPO
float64 0
0.48
| Ranolazine_MPO
float64 0
0.15
| Scaffold Hop
float64 0.33
0.52
| Sitagliptin_MPO
float64 0
0.44
| Thiothixene_Rediscovery
float64 0.01
0.4
| Troglitazone_Rediscovery
float64 0.02
0.28
| Valsartan_SMARTS
float64 0
0
| Zaleplon_MPO
float64 0
0.54
| docking_parp1
float64 -11.6
10k
| docking_fa7
float64 -9.7
10k
| docking_5ht1b
float64 -11.7
10k
| docking_jak2
float64 -11.1
10k
| docking_braf
float64 -11.2
10k
| QED
float64 0.11
0.95
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COCc1ncsc1C(=O)N(C)[C@@H]1CCN(CCCO)C1
|
COCcncsc5C=O)NC)[C@@H]CCNCCCO))))C5
|
[C][O][C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][Branch1][C][C][C][O][C][Ring1][=Branch2]
|
c17ncsc16.[C@@H]15CCN4C1.C4CCO.C26=O.N25C.CO3.C37
| 0.242424
| 0.134331
| 0.056911
| 0.521468
| 0.01801
| 0.208731
| 0.01
| 0
| 0
| 0.03
| 0.106735
| 0.075588
| 0.249123
| 0.163132
| 0.13782
| 0.004359
| 0.365775
| 0.000494
| 0.142857
| 0.10687
| 0
| 0.013777
| -5.8
| -5.1
| -5.8
| -5.8
| -5.6
| 0.807125
|
Cc1cc(CN2CCC[C@]3(CCCN(C[C@H]4C[C@@H]4C)C3)C2)n(C)n1
|
CcccCNCCC[C@]CCCNC[C@H]C[C@@H]3C)))))C6)))))C6)))))))nC)n5
|
[C][C][C][=C][Branch2][Ring1][N][C][N][C][C][C][C@][Branch1][P][C][C][C][N][Branch1][Branch2][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][Ring1][O][C][Ring1][S][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1]
|
N15CCC[C@]2(CCCN6C2)C1.Cc1cc7n(C)n1.[C@H]18C[C@@H]1C.C57.C68
| 0.158416
| 0.100124
| 0.069231
| 0.519056
| 0.101442
| 0.000424
| 0.01
| 0
| 0
| 0.01
| 0.114943
| 0.094224
| 0.215642
| 0.00029
| 0.132682
| 0.019675
| 0.362128
| 0
| 0.141791
| 0.1
| 0
| 0
| -8.3
| -6.4
| -8.7
| -7.9
| -7.4
| 0.847872
|
CN1CCOC[C@@H]1C(=O)NCC1CN(CCCO)C1
|
CNCCOC[C@@H]6C=O)NCCCNCCCO))))C4
|
[C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch1][C][C][C][O][C][Ring1][Branch2]
|
CN1CCOC[C@@H]15.C16CN4C1.C4CCO.C25=O.N23.C36
| 0.134831
| 0.100331
| 0.024793
| 0.509547
| 0.008464
| 0.174785
| 0
| 0
| 0
| 0.01
| 0.08584
| 0.072039
| 0.181481
| 0.143848
| 0.007548
| 0.000096
| 0.34776
| 0
| 0.112903
| 0.069231
| 0
| 0.001326
| -6.1
| -5.4
| -6.2
| -5.9
| -5.9
| 0.631704
|
O=C1NCC[C@@H]1C(=O)N1CCO[C@@H]2CN(C(=O)c3ncccn3)C[C@@H]21
|
O=CNCC[C@@H]5C=O)NCCO[C@@H]CNC=O)cncccn6)))))))C[C@@H]59
|
[O][=C][N][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][=N][Ring1][P]
|
N14CCO[C@@H]2CN5C[C@@H]21.O=C1NCC[C@@H]17.c16ncccn1.C47=O.C56=O
| 0.152381
| 0.118468
| 0.067164
| 0.513295
| 0.002003
| 0.5538
| 0.05
| 0
| 0.000001
| 0.04
| 0.080037
| 0.100784
| 0.176842
| 0.704689
| 0.1396
| 0.000108
| 0.353424
| 0
| 0.105634
| 0.097222
| 0
| 0.105498
| -9.6
| -7
| -6.3
| -7.4
| -7.5
| 0.665755
|
CN(CC[C@@H]1CCCCN1C)Cc1cc(=O)n2ccccc2n1
|
CNCC[C@@H]CCCCN6C)))))))))Cccc=O)nccccc6n%10
|
[C][N][Branch1][N][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O]
|
c16cc(=O)n2ccccc2n1.[C@@H]15CCCCN1C.CN34.C3C5.C46
| 0.224561
| 0.379473
| 0.113821
| 0.527867
| 0.047065
| 0.011427
| 0.02
| 0
| 0
| 0.03
| 0.096738
| 0.13861
| 0.217426
| 0.008241
| 0.363636
| 0.012135
| 0.375443
| 0.000033
| 0.227642
| 0.125926
| 0
| 0.002689
| -9
| -6.9
| -6
| -8
| -7.9
| 0.846299
|
O=C1N[C@H](C(=O)NCC2(O)CN(C(=O)c3nc[nH]n3)C2)CO1
|
O=CN[C@H]C=O)NCCO)CNC=O)cnc[nH]n5))))))C4)))))))CO5
|
[O][=C][N][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][N][C][O][Ring2][Ring1][Branch1]
|
O=C1N[C@H]7CO1.C19(O)CN5C1.c18nc[nH]n1.C47=O.C58=O.N46.C69
| 0.154386
| 0.308607
| 0.056
| 0.518779
| 0.001201
| 0.455658
| 0.05
| 0
| 0.011642
| 0.01
| 0.075755
| 0.084501
| 0.12985
| 0.662215
| 0.131722
| 0.000004
| 0.36171
| 0
| 0.073529
| 0.105263
| 0
| 0.002391
| -7.6
| -7.6
| -8.1
| -7.7
| -7
| 0.469446
|
COc1ccccc1CCC(=O)N[C@H]1CCOC2(CCC2)C1
|
COcccccc6CCC=O)N[C@H]CCOCCCC4)))C6
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2]
|
[C@H]15CCOC2(CCC2)C1.c14ccccc16.C6CC3=O.CO4.N35
| 0.266667
| 0.420084
| 0.080645
| 0.515649
| 0.002206
| 0.030112
| 0
| 0
| 0
| 0
| 0.09224
| 0.107218
| 0.320988
| 0.015642
| 0.135464
| 0.040257
| 0.35698
| 0.000043
| 0.15625
| 0.146154
| 0
| 0.006748
| -8.4
| -7.2
| -8.4
| -7.8
| -7.8
| 0.90965
|
COc1cccc2c1CC[C@@H]2NC(=O)[C@@H]1OCCN(C)C1=O
|
COcccccc6CC[C@@H]5NC=O)[C@@H]OCCNC)C6=O
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O]
|
c14cccc2c1CC[C@@H]2N3.[C@@H]15OCCN(C)C1=O.C35=O.CO4
| 0.306513
| 0.42186
| 0.108333
| 0.518821
| 0.002222
| 0.243899
| 0
| 0
| 0.000001
| 0.01
| 0.109085
| 0.143611
| 0.263993
| 0.201401
| 0.136042
| 0.003527
| 0.361773
| 0.00033
| 0.166667
| 0.165354
| 0
| 0.122931
| -8.5
| -6.3
| -8.1
| -7.1
| -7.3
| 0.832955
|
CO[C@H](C)C(=O)Nc1cccc(NC(=O)C(=O)N[C@H](C)CC2CC2)c1
|
CO[C@H]C)C=O)NcccccNC=O)C=O)N[C@H]C)CCCC3)))))))))c6
|
[C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C]
|
c18cccc9c1.[C@@H]6(C)C3=O.C4(=O)C5=O.[C@@H]7(C)C%10.C1%10CC1.CO6.N38.N49.N57
| 0.252632
| 0.155584
| 0.094488
| 0.519608
| 0.000627
| 0.531513
| 0.02
| 0
| 0
| 0
| 0.114374
| 0.094809
| 0.150725
| 0.644067
| 0.16381
| 0.024866
| 0.362963
| 0.004147
| 0.133333
| 0.132353
| 0
| 0.004415
| -7.2
| -6.3
| -6.1
| -7.1
| -8.5
| 0.656465
|
Cc1ccnc(-c2n[nH]c([C@@H](C)NC(=O)c3cc(Cl)n(C)n3)n2)c1
|
Ccccnc-cn[nH]c[C@@H]C)NC=O)cccCl)nC)n5))))))))n5)))))c6
|
[C][C][=C][C][=N][C][Branch2][Ring1][P][C][=N][NH1][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][N][Branch1][C][C][N][=Ring1][#Branch1][=N][Ring1][P][=C][Ring2][Ring1][#Branch1]
|
Cc1ccnc8c1.c16cc(Cl)n(C)n1.c18n[nH]c7n1.[C@H]57C.C46=O.N45
| 0.222222
| 0.413197
| 0.159664
| 0.566951
| 0.001079
| 0.406284
| 0.08
| 0
| 0.000114
| 0.05
| 0.054945
| 0.112995
| 0.097074
| 0.625183
| 0.102825
| 0.02492
| 0.434504
| 0.016313
| 0.134328
| 0.125
| 0
| 0.080684
| -8.8
| -7.8
| -6.5
| -8.8
| -8.7
| 0.753181
|
CN1C(=O)COc2ccc(C(=O)N[C@H]3CC[C@H](O)CC3)cc21
|
CNC=O)COccccC=O)N[C@H]CC[C@H]O)CC6))))))))cc6%10
|
[C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][S][Ring2][Ring1][Branch1]
|
CN1C(=O)COc2ccc6cc21.[C@H]15CC[C@H](O)CC1.C46=O.N45
| 0.365079
| 0.347804
| 0.117647
| 0.52384
| 0.008368
| 0.493677
| 0.01
| 0
| 0.000001
| 0.03
| 0.116405
| 0.136609
| 0.292096
| 0.401449
| 0.140832
| 0.0081
| 0.369358
| 0.010086
| 0.148438
| 0.138462
| 0
| 0.114438
| -8.9
| -7.1
| -8.7
| -8.4
| -9.1
| 0.856604
|
CCn1cc(C(=O)NC[C@@H](C)N(C)Cc2nc(=O)n(C)[nH]2)nn1
|
CCnccC=O)NC[C@@H]C)NC)Ccnc=O)nC)[nH]5)))))))))))nn5
|
[C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][NH1][Ring1][#Branch1][N][=N][Ring2][Ring1][Branch1]
|
c19nc(=O)n(C)[nH]1.n18cc7nn1.C4[C@H]5C.C37=O.N56C.CC8.N34.C69
| 0.182456
| 0.132146
| 0.072
| 0.541176
| 0.006059
| 0.411247
| 0.03
| 0
| 0
| 0.02
| 0.063322
| 0.095033
| 0.138889
| 0.692893
| 0.355036
| 0.000174
| 0.395556
| 0
| 0.121212
| 0.103704
| 0
| 0.004047
| -7.4
| -6.3
| -5.4
| -6.8
| -7
| 0.673658
|
O=C(N[C@@H]1CCC[C@]12CCCCO2)N1CCO[C@@H](C(F)F)CC1
|
O=CN[C@@H]CCC[C@]5CCCCO6)))))))))))NCCO[C@@H]CF)F))CC7
|
[O][=C][Branch1][S][N][C@@H1][C][C][C][C@][Ring1][Branch1][C][C][C][C][O][Ring1][=Branch1][N][C][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][#Branch2]
|
[C@@H]15CCC[C@]12CCCCO2.N14CCO[C@@H]6CC1.O=C34.C6(F)F.N35
| 0.089744
| 0.169638
| 0.030075
| 0.506035
| 0.003611
| 0.037307
| 0
| 0
| 0
| 0.02
| 0.091954
| 0.045502
| 0.176964
| 0.021989
| 0.006894
| 0.02587
| 0.342453
| 0.00043
| 0.055944
| 0.048276
| 0
| 0.000802
| -8.1
| -7.1
| -8.3
| -7.2
| -8.4
| 0.845382
|
CO[C@H](C)CCC(=O)N1CCO[C@@H](CNC(=O)C(N)=O)C1
|
CO[C@H]C)CCC=O)NCCO[C@@H]CNC=O)CN)=O)))))C6
|
[C][O][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][Ring1][=N]
|
[C@@H]4(C)CCC2=O.N12CCO[C@@H]6C1.C3(=O)C(N)=O.CO4.C56.N35
| 0.113475
| 0.006503
| 0.04065
| 0.509224
| 0.000725
| 0.49345
| 0.02
| 0
| 0
| 0.01
| 0.095331
| 0.065836
| 0.200345
| 0.629813
| 0.008799
| 0.000097
| 0.347272
| 0
| 0.083969
| 0.083333
| 0
| 0.003841
| -6.9
| -6.2
| -7
| -6.8
| -7.2
| 0.588059
|
CC[C@H]1CN(C(=O)Cc2cccc(C(=O)O)c2)[C@@H](CC)CN1C(C)=O
|
CC[C@H]CNC=O)CcccccC=O)O))c6))))))))[C@@H]CC))CN6CC)=O
|
[C][C][C@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C@@H1][Branch1][Ring1][C][C][C][N][Ring2][Ring1][Ring2][C][Branch1][C][C][=O]
|
[C@H]16CN3[C@@H]7CN14.c18cccc5c1.C3(=O)C8.C5(=O)O.C4(C)=O.CC6.C7C
| 0.304348
| 0.159731
| 0.103175
| 0.514933
| 0.000966
| 0.50056
| 0
| 0
| 0
| 0
| 0.089888
| 0.120836
| 0.250737
| 0.314228
| 0.168059
| 0.034249
| 0.355899
| 0.012055
| 0.159091
| 0.149254
| 0
| 0.001635
| -9.2
| -6.8
| -9.2
| -7.3
| -8.2
| 0.886269
|
CC[C@H](C(N)=O)N1CCC[C@@H]1CNC(=O)c1c[nH]c(=O)cn1
|
CC[C@H]CN)=O))NCCC[C@@H]5CNC=O)cc[nH]c=O)cn6
|
[C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1]
|
c15c[nH]c(=O)cn1.CC[C@@H]3C(N)=O.N13CCC[C@@H]16.C25=O.C46.N24
| 0.170213
| 0.137891
| 0.081967
| 0.515734
| 0.060174
| 0.524044
| 0.15
| 0
| 0.000001
| 0.02
| 0.096803
| 0.096222
| 0.194175
| 0.695372
| 0.155457
| 0.000336
| 0.357109
| 0
| 0.106061
| 0.105263
| 0
| 0.033718
| -7.5
| -6.8
| -7.8
| -7.9
| -7.6
| 0.636846
|
CC(C)=CCNCC1CCN(C(=O)Cc2ccccc2C)CC1
|
CCC)=CCNCCCCNC=O)Ccccccc6C)))))))))CC6
|
[C][C][Branch1][C][C][=C][C][N][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S]
|
C17CCN3CC1.c18ccccc1C.C3(=O)C8.CC=6C.C=6C4.N45.C57
| 0.372093
| 0.165909
| 0.096774
| 0.511394
| 0.028802
| 0.002591
| 0.03
| 0
| 0
| 0
| 0.112272
| 0.116136
| 0.284722
| 0.001145
| 0.148248
| 0.039792
| 0.350552
| 0
| 0.209677
| 0.135338
| 0
| 0.000012
| -8.3
| -6.6
| -8.4
| -7.9
| -8
| 0.645073
|
CO[C@H](CNC(=O)C(F)C(=O)NC[C@@H](OC)C1CC1)C1CC1
|
CO[C@H]CNC=O)CF)C=O)NC[C@@H]OC))CCC3)))))))))))CCC3
|
[C][O][C@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][Branch1][C][F][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1]
|
C2(=O)C(F)C3=O.[C@H]48C6.C7[C@@H]59.C19CC1.C18CC1.CO4.N26.N37.O5C
| 0.09622
| 0.124621
| 0.031746
| 0.507627
| 0.004092
| 0.314533
| 0.01
| 0
| 0
| 0
| 0.113228
| 0.054382
| 0.155718
| 0.317668
| 0.008266
| 0.002331
| 0.344858
| 0.000013
| 0.074627
| 0.074074
| 0
| 0.002051
| -6.2
| -4.8
| -6
| -5.9
| -6.8
| 0.572347
|
COCCN1CC[C@H](NC(=O)[C@H]2CC[C@H](C)CC2)C(C)(C)C1
|
COCCNCC[C@H]NC=O)[C@H]CC[C@H]C)CC6))))))))CC)C)C6
|
[C][O][C][C][N][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C]
|
N15CC[C@H]6C(C)(C)C1.[C@H]17CC[C@H](C)CC1.C4C5.C37=O.CO4.N36
| 0.138889
| 0.11353
| 0.023256
| 0.507203
| 0.010337
| 0.010255
| 0.01
| 0
| 0
| 0.01
| 0.168345
| 0.060475
| 0.204115
| 0.006447
| 0.007967
| 0.023368
| 0.344218
| 0
| 0.106061
| 0.097015
| 0
| 0
| -7.7
| -6.1
| -7.9
| -6.7
| -7.5
| 0.848665
|
C=C1CCC(C(=O)N(C)CCOCCNc2cccc(F)n2)CC1
|
C=CCCCC=O)NC)CCOCCNcccccF)n6))))))))))))))CC6
|
[C][=C][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][N][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1]
|
C=C1CCC9CC1.c18cccc(F)n1.C39=O.N36C.C6C4.C5C7.O45.N78
| 0.252632
| 0.151392
| 0.094488
| 0.526144
| 0.011106
| 0.064921
| 0.03
| 0
| 0
| 0.01
| 0.083614
| 0.096493
| 0.221671
| 0.033828
| 0.132682
| 0.051669
| 0.37284
| 0.00022
| 0.141791
| 0.124088
| 0
| 0.002305
| -7.7
| -6.3
| -7.9
| -7.3
| -8
| 0.450841
|
Cc1ccn(C[C@@](C)(O)C(=O)NC(CO)CO)c(=O)c1
|
CcccnC[C@@]C)O)C=O)NCCO))CO)))))))c=O)c6
|
[C][C][C][=C][N][Branch2][Ring1][Branch1][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1]
|
Cc1ccn4c(=O)c1.C4[C@@](C)(O)C2=O.C3(CO)CO.N23
| 0.363636
| 0.006862
| 0.127273
| 0.518951
| 0.001158
| 0.531638
| 0.02
| 0
| 0.00002
| 0.01
| 0.057706
| 0.086065
| 0.18799
| 0.680586
| 0.125897
| 0.000055
| 0.36197
| 0
| 0.112903
| 0.120968
| 0
| 0.023164
| -6.5
| -6.2
| -6.4
| -7
| -6.5
| 0.501344
|
C=C(CC)CNC[C@@H](O)COc1ccc(Cl)cc1Br
|
C=CCC))CNC[C@@H]O)COccccCl)cc6Br
|
[C][=C][Branch1][Ring1][C][C][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br]
|
c13ccc(Cl)cc1Br.C=C(C4)CC.C5[C@@H](O)C2.N45.O23
| 0.391111
| 0.007376
| 0.088496
| 0.510771
| 0.003128
| 0.01034
| 0
| 0
| 0.000138
| 0.02
| 0.031204
| 0.082824
| 0.228571
| 0.004603
| 0.109438
| 0.051337
| 0.349609
| 0.000001
| 0.096
| 0.112903
| 0
| 0.060675
| -6.4
| -5.7
| -6.5
| -6.6
| -6
| 0.707569
|
CCOC(=O)Cc1ccc(NCc2nc(C(C)C)n[nH]2)c([N+](=O)[O-])c1
|
CCOC=O)CccccNCcncCC)C))n[nH]5)))))))c[N+]=O)[O-]))c6
|
[C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][P][N][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1]
|
c19ccc6c([N+](=O)[O-])c1.c17nc8n[nH]1.C3(=O)C9.C8(C)C.CC4.O34.N56.C57
| 0.318841
| 0.171239
| 0.12
| 0.551776
| 0.000243
| 0.508493
| 0.1
| 0
| 0
| 0.08
| 0.059214
| 0.112549
| 0.154839
| 0.523767
| 0.384111
| 0.050933
| 0.411573
| 0.000002
| 0.132353
| 0.156716
| 0
| 0.058852
| -8
| -6.8
| -8.1
| -7.4
| -8.2
| 0.427097
|
COC(=O)[C@](C)(CNC(=O)/C=C/c1cnccc1C)c1ccccc1
|
COC=O)[C@]C)CNC=O)/C=C/ccnccc6C))))))))))))cccccc6
|
[C][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
C=5c1cnccc1C.C2(=O)[C@]6(C)C4.c16ccccc1.C3(=O)C=5.CO2.N34
| 0.280702
| 0.174501
| 0.165289
| 0.530709
| 0.000092
| 0.261331
| 0.03
| 0
| 0
| 0.01
| 0.040771
| 0.099405
| 0.145965
| 0.159493
| 0.304997
| 0.044323
| 0.379739
| 0.015306
| 0.183206
| 0.130435
| 0
| 0.071254
| -8.4
| -6.9
| -8.6
| -8.1
| -8.7
| 0.649358
|
CNCCCN(C)C(=O)CSCc1cccnc1
|
CNCCCNC)C=O)CSCccccnc6
|
[C][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
|
c17cccnc1.C3CC4.C2(=O)C5.N24C.CN3.S56.C67
| 0.350877
| 0.006923
| 0.079646
| 0.512498
| 0.003911
| 0.018239
| 0.03
| 0
| 0.000012
| 0.01
| 0.036736
| 0.063175
| 0.16381
| 0.016364
| 0.103822
| 0.005421
| 0.352219
| 0.000263
| 0.114754
| 0.096
| 0
| 0.027849
| -5.8
| -5.2
| -6.2
| -6.1
| -6.1
| 0.722912
|
COc1ccnc(N[C@@H]2CCN(C(=O)[C@@H](C)c3ccccc3)C2)n1
|
COcccncN[C@@H]CCNC=O)[C@@H]C)cccccc6))))))))C5))))))n6
|
[C][O][C][=C][C][=N][C][Branch2][Ring1][O][N][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][=Branch1]
|
c15ccnc6n1.[C@@H]17CCN4C1.c18ccccc1.C4(=O)[C@H]8C.CO5.N67
| 0.283688
| 0.409878
| 0.138211
| 0.527857
| 0.016389
| 0.25705
| 0.26
| 0
| 0
| 0.29
| 0.101124
| 0.123811
| 0.217054
| 0.168494
| 0.359211
| 0.032947
| 0.375428
| 0.055751
| 0.193798
| 0.123188
| 0
| 0.090833
| -8.9
| -7.2
| -6.6
| -8.4
| -8.5
| 0.913034
|
Cc1ccc(-c2ccc(C(=O)N3CC[C@H](C(=O)O)[C@H]3C)s2)o1
|
Ccccc-ccccC=O)NCC[C@H]C=O)O))[C@H]5C)))))))s5)))))o5
|
[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][Branch2][C][S][Ring1][S][O][Ring2][Ring1][Branch1]
|
N14CC[C@H]6[C@H]1C.Cc1ccc7o1.c17ccc5s1.C45=O.C6(=O)O
| 0.254682
| 0.411693
| 0.147826
| 0.517318
| 0.000631
| 0.298316
| 0
| 0
| 0.000116
| 0.01
| 0.104116
| 0.113173
| 0.208639
| 0.130839
| 0.384482
| 0.090159
| 0.359502
| 0.001443
| 0.168
| 0.185484
| 0
| 0.160563
| -8.5
| -6.5
| -5.6
| -8.1
| -8.7
| 0.94245
|
CCCc1nc(C(=O)N[C@@H]2CCN(C(=O)c3ccccc3)[C@@H]2C)co1
|
CCCcncC=O)N[C@@H]CCNC=O)cccccc6)))))))[C@@H]5C))))))))co5
|
[C][C][C][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][C][=C][O][Ring2][Ring1][=Branch1]
|
[C@@H]16CCN5[C@@H]1C.c19nc7co1.c18ccccc1.CCC9.C47=O.C58=O.N46
| 0.277778
| 0.450835
| 0.126984
| 0.522941
| 0.000715
| 0.390707
| 0.03
| 0
| 0
| 0.01
| 0.086957
| 0.135602
| 0.224215
| 0.249257
| 0.393029
| 0.053638
| 0.368
| 0.017662
| 0.19084
| 0.137681
| 0
| 0.036418
| -8.3
| -6.5
| -8.6
| -7.4
| -7.3
| 0.907056
|
CCOc1cc(C(=O)N2CC[C@H]3CN(CCF)C[C@H]32)ccc1OC
|
CCOcccC=O)NCC[C@H]CNCCF)))C[C@H]58)))))))))ccc6OC
|
[C][C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][N][Branch1][Ring2][C][C][F][C][C@H1][Ring1][Branch2][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][O][C]
|
N14CC[C@H]2CN8C[C@H]21.c16cc9ccc17.C49=O.C8CF.CC5.O56.O7C
| 0.269504
| 0.422921
| 0.103175
| 0.518581
| 0.048854
| 0.013524
| 0.01
| 0
| 0
| 0
| 0.09588
| 0.134359
| 0.3309
| 0.009098
| 0.155194
| 0.0198
| 0.361412
| 0.000064
| 0.176923
| 0.132353
| 0
| 0.006035
| -7.5
| -6.6
| -7.6
| -7.2
| -6.9
| 0.798733
|
CCn1nncc1CNCCNC(=O)c1cnn2ccncc12
|
CCnnncc5CNCCNC=O)ccnnccncc96
|
[C][C][N][N][=N][C][=C][Ring1][Branch1][C][N][C][C][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][N][=C][C][=Ring1][=Branch2][Ring1][=Branch1]
|
c17cnn2ccncc12.n18nncc19.C5C6.C37=O.CC8.C49.N45.N36
| 0.238596
| 0.353553
| 0.095238
| 0.548968
| 0.014091
| 0.498912
| 0.12
| 0
| 0.000012
| 0
| 0.018427
| 0.074899
| 0.144996
| 0.680181
| 0.102825
| 0.001032
| 0.407329
| 0
| 0.101449
| 0.077465
| 0
| 0.031386
| -7.7
| -6.6
| -7.7
| -7.4
| -7.7
| 0.588599
|
c1ccc([C@H]2CCC[C@H]2NC2COCCOC2)cc1
|
cccc[C@H]CCC[C@H]5NCCOCCOC7)))))))))))))cc6
|
[C][=C][C][=C][Branch2][Ring1][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][C][O][C][C][O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1]
|
C14COCCOC1.c1ccc5cc1.[C@H]15CCC[C@H]13.N34
| 0.325203
| 0.313625
| 0.066667
| 0.503855
| 0.030383
| 0.001659
| 0
| 0
| 0
| 0
| 0.087706
| 0.082772
| 0.262108
| 0.001354
| 0.118322
| 0.01149
| 0.339158
| 0.000001
| 0.126984
| 0.083333
| 0
| 0.024051
| -8.1
| -6.2
| -8.2
| -7.7
| -7.9
| 0.905584
|
O=C(c1cccc2nncn12)N1CC[C@@H](c2ccccc2F)C1
|
O=Ccccccnncn95)))))))))NCC[C@@H]cccccc6F)))))))C5
|
[O][=C][Branch1][=C][C][=C][C][=C][C][=N][N][=C][N][Ring1][=Branch2][Ring1][Branch1][N][C][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N]
|
c14cccc2nncn12.c15ccccc1F.N13CC[C@@H]5C1.O=C34
| 0.238596
| 0.147744
| 0.169492
| 0.531488
| 0.000307
| 0.043028
| 0.01
| 0
| 0.000352
| 0.01
| 0.065738
| 0.122292
| 0.168548
| 0.025868
| 0.09717
| 0.028835
| 0.380915
| 0.004736
| 0.206349
| 0.116788
| 0
| 0.242387
| -9.5
| -7.1
| -9.9
| -10
| -10
| 0.730552
|
NC(=O)c1ccc(C(=O)N[C@@H]2CCOC[C@H]2O)[nH]1
|
NC=O)ccccC=O)N[C@@H]CCOC[C@H]6O)))))))))[nH]5
|
[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][O][NH1][Ring1][#C]
|
[C@@H]14CCOC[C@H]1O.c15ccc6[nH]1.NC5=O.C36=O.N34
| 0.25
| 0.13463
| 0.080357
| 0.519877
| 0.002958
| 0.502404
| 0.13
| 0.000007
| 0.046771
| 0.04
| 0.111803
| 0.091014
| 0.18508
| 0.647638
| 0.133069
| 0.000206
| 0.363369
| 0
| 0.08871
| 0.114754
| 0
| 0.003577
| -7.1
| -7.3
| -7.5
| -7.3
| -8.1
| 0.551891
|
CCc1cc(C)c(C(=O)N[C@@H]2CN([C@@H](C)c3nnc(C)o3)C[C@@H]2O)o1
|
CCcccC)cC=O)N[C@@H]CN[C@@H]C)cnncC)o5))))))C[C@@H]5O))))))))o5
|
[C][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][C@@H1][Ring1][=N][O][O][Ring2][Ring1][#Branch1]
|
c18cc(C)c7o1.[C@@H]16CN5C[C@@H]1O.c19nnc(C)o1.C47=O.[C@@H]59C.CC8.N46
| 0.283688
| 0.350823
| 0.09375
| 0.531984
| 0.00734
| 0.484365
| 0
| 0
| 0
| 0
| 0.111369
| 0.097679
| 0.184704
| 0.695796
| 0.371768
| 0.011677
| 0.381665
| 0.00027
| 0.107914
| 0.139706
| 0
| 0.009424
| -8.4
| -7.7
| -8.5
| -8.6
| -7.5
| 0.840777
|
CNC(=O)[C@H]1CN(C(=O)[C@H](C)n2cncn2)CCO1
|
CNC=O)[C@H]CNC=O)[C@H]C)ncncn5)))))))CCO6
|
[C][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][O][Ring1][#C]
|
[C@H]15CN4CCO1.C4(=O)[C@@H]6C.n16cncn1.C35=O.CN3
| 0.151515
| 0.111848
| 0.059829
| 0.518294
| 0.000807
| 0.419589
| 0.08
| 0
| 0.00378
| 0.01
| 0.100449
| 0.079035
| 0.136483
| 0.590622
| 0.146635
| 0.000122
| 0.360978
| 0
| 0.095238
| 0.077519
| 0
| 0.007447
| -7.5
| -6.6
| -7.1
| -6.6
| -6.1
| 0.743738
|
Cc1c(C(=O)N(C)C[C@H]2CCN2C(=O)[C@H]2C[C@@H]2C(F)F)cnn1C
|
CccC=O)NC)C[C@H]CCN4C=O)[C@H]C[C@@H]3CF)F)))))))))))))cnn5C
|
[C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F][C][=N][N][Ring2][Ring1][=Branch1][C]
|
Cc1c7cnn1C.[C@H]18CCN14.[C@H]16C[C@@H]19.C37=O.N35C.C46=O.C9(F)F.C58
| 0.163265
| 0.343672
| 0.088
| 0.522278
| 0.005753
| 0.102781
| 0.03
| 0
| 0
| 0
| 0.138226
| 0.092294
| 0.199546
| 0.073039
| 0.152754
| 0.007023
| 0.366997
| 0.006738
| 0.136364
| 0.094203
| 0
| 0.044167
| -8.4
| -6.4
| -8.2
| -7.4
| -7.9
| 0.811857
|
CC(=O)OCCCS(=O)(=O)NCC1(CO)COC1
|
CC=O)OCCCS=O)=O)NCCCO))COC4
|
[C][C][=Branch1][C][=O][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][O][C][Ring1][=Branch1]
|
C3CCS5(=O)=O.C167COC1.CC2=O.O23.N45.C46.C7O
| 0.160643
| 0.005969
| 0.053097
| 0.511153
| 0.000667
| 0.416482
| 0
| 0
| 0.000296
| 0
| 0.061686
| 0.055723
| 0.104788
| 0.61926
| 0.006956
| 0.000141
| 0.350187
| 0
| 0.081301
| 0.089431
| 0
| 0.001017
| -5.5
| -5.5
| -5.3
| -5.8
| -5.2
| 0.430938
|
CC(C)[C@H](N)C(=O)NCC(=O)N1CCC([C@H](C)CO)CC1
|
CCC)[C@H]N)C=O)NCC=O)NCCC[C@H]C)CO)))CC6
|
[C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C@H1][Branch1][C][C][C][O][C][C][Ring1][#Branch2]
|
CC(C)[C@H](N)C2=O.N13CCC5CC1.C4C3=O.[C@@H]5(C)CO.N24
| 0.19697
| 0.006028
| 0.040984
| 0.508547
| 0.002201
| 0.509199
| 0.02
| 0
| 0
| 0.01
| 0.146224
| 0.063372
| 0.192937
| 0.596268
| 0.008841
| 0.001224
| 0.346248
| 0
| 0.110236
| 0.083969
| 0
| 0.000029
| -6.9
| -6.5
| -7.3
| -7.2
| -7.2
| 0.64073
|
Cc1cnc(O)c(CNC(=O)c2cnn(-c3ccccn3)c2C)c1
|
CccncO)cCNC=O)ccnn-cccccn6))))))c5C)))))))))c6
|
[C][C][=C][N][=C][Branch1][C][O][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][#Branch1]
|
Cc1cnc(O)c7c1.c16cnn8c1C.c18ccccn1.C46=O.C57.N45
| 0.252632
| 0.411527
| 0.188034
| 0.570267
| 0.00083
| 0.498447
| 0.03
| 0
| 0.000016
| 0.04
| 0.03705
| 0.108941
| 0.118071
| 0.624515
| 0.096795
| 0.022942
| 0.439515
| 0.089401
| 0.176923
| 0.140741
| 0
| 0.346152
| -9.3
| -7.3
| -8.6
| -8.6
| -8.8
| 0.764913
|
O[C@@]1(CN2CCN(c3nccs3)CC2)CNCCOC1
|
O[C@@]CNCCNcnccs5)))))CC6)))))))CNCCOC7
|
[O][C@@][Branch2][Ring1][Ring1][C][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][N][C][C][O][C][Ring2][Ring1][Ring1]
|
O[C@@]16CNCCOC1.N14CCN5CC1.c15nccs1.C46
| 0.27907
| 0.195366
| 0.04
| 0.514433
| 0.167014
| 0.124236
| 0.11
| 0
| 0.000001
| 0.06
| 0.053559
| 0.073117
| 0.165375
| 0.107375
| 0.094204
| 0.000478
| 0.355144
| 0
| 0.142857
| 0.08209
| 0
| 0.011684
| -7
| -5.8
| -6.7
| -7.3
| -5.7
| 0.792944
|
CCCn1ncnc1CNCCNC(=O)[C@H]1CC[C@@H](C(N)=O)O1
|
CCCnncnc5CNCCNC=O)[C@H]CC[C@@H]CN)=O))O5
|
[C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2]
|
n18ncnc19.[C@H]16CC[C@@H]7O1.CCC8.C4C5.C26=O.C7(N)=O.C39.N34.N25
| 0.178694
| 0.131093
| 0.0625
| 0.52706
| 0.003079
| 0.46899
| 0.05
| 0
| 0
| 0
| 0.08046
| 0.071362
| 0.147082
| 0.666149
| 0.152754
| 0.000168
| 0.374224
| 0
| 0.079137
| 0.078571
| 0
| 0.003187
| -6.5
| -6.2
| -7.2
| -6.8
| -6.2
| 0.496736
|
CCc1nsc(N[C@H](C)CCNC(=O)c2ccncn2)n1
|
CCcnscN[C@H]C)CCNC=O)cccncn6))))))))))))n5
|
[C][C][C][=N][S][C][Branch2][Ring1][Branch1][N][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Ring1]
|
c18nsc6n1.c17ccncn1.[C@@H]4(C)CC5.C37=O.CC8.N46.N35
| 0.257576
| 0.133774
| 0.082645
| 0.543005
| 0.003827
| 0.446952
| 0.11
| 0
| 0.000169
| 0.02
| 0.047059
| 0.071504
| 0.152284
| 0.637829
| 0.331918
| 0.012643
| 0.398319
| 0.033643
| 0.098485
| 0.097744
| 0
| 0.037208
| -7.4
| -6.7
| -7.2
| -6.6
| -7.2
| 0.805263
|
C[C@H](CNC(=O)c1ccccc1C(C)(C)C)N(C)Cc1nncs1
|
C[C@H]CNC=O)cccccc6CC)C)C)))))))))))NC)Ccnncs5
|
[C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=N][N][=C][S][Ring1][Branch1]
|
c16ccccc18.c17nncs1.C[C@@H]3C4.C8(C)(C)C.C26=O.N35C.N24.C57
| 0.329588
| 0.152628
| 0.113821
| 0.534234
| 0.018676
| 0.099572
| 0.03
| 0
| 0
| 0.01
| 0.055556
| 0.093445
| 0.16704
| 0.0489
| 0.295468
| 0.060123
| 0.385065
| 0.000104
| 0.179688
| 0.125926
| 0
| 0.002313
| -7.9
| -7.1
| -8.3
| -7.5
| -7.1
| 0.873137
|
c1ccc2c(CN3CCOC[C@H]3[C@H]3CCOC3)cccc2c1
|
cccccCNCCOC[C@H]6[C@H]CCOC5))))))))))))cccc6c%10
|
[C][=C][C][=C][C][Branch1][P][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1][=C][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]
|
c1ccc2c5cccc2c1.N14CCOC[C@H]16.[C@H]16CCOC1.C45
| 0.258065
| 0.125935
| 0.122951
| 0.512428
| 0.00747
| 0.000288
| 0
| 0
| 0
| 0.04
| 0.067416
| 0.118659
| 0.278757
| 0.00021
| 0.309839
| 0.019147
| 0.352113
| 0
| 0.198413
| 0.117647
| 0
| 0.042788
| -9.6
| -7.2
| -9.5
| -9.2
| -9.2
| 0.868834
|
CCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1C
|
CCCCCC=O)Ncccc[N+]=O)[O-]))cc6C
|
[C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C]
|
c13ccc([N+](=O)[O-])cc1C.CCCCCC2=O.N23
| 0.315789
| 0.007956
| 0.121495
| 0.520063
| 0.000065
| 0.337268
| 0
| 0
| 0.001227
| 0.09
| 0.037716
| 0.094213
| 0.214425
| 0.128858
| 0.122626
| 0.112835
| 0.36365
| 0.000317
| 0.12605
| 0.125
| 0
| 0.042059
| -7.1
| -6
| -7.1
| -6.9
| -7.8
| 0.477334
|
CS(=O)(=O)CC(=O)NC1(CO)CCN(C(=O)c2cocn2)CC1
|
CS=O)=O)CC=O)NCCO))CCNC=O)ccocn5))))))CC6
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][C][Ring1][#C]
|
C157CCN4CC1.CS(=O)(=O)CC3=O.c16cocn1.C46=O.N35.C7O
| 0.231884
| 0.11264
| 0.089431
| 0.266797
| 0.000278
| 0.519527
| 0.02
| 0
| 0.000016
| 0.01
| 0.073983
| 0.087003
| 0.186916
| 0.692893
| 0.140229
| 0.000135
| 0.358716
| 0
| 0.138462
| 0.103704
| 0
| 0.018414
| -7.2
| -6.3
| -7
| -6.5
| -6.5
| 0.685503
|
Cc1cc(NC(=O)[C@@H]2CCC(F)(F)C2)nc(C(C)C)n1
|
CcccNC=O)[C@@H]CCCF)F)C5)))))))ncCC)C))n6
|
[C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1]
|
Cc1cc4nc6n1.[C@@H]15CCC(F)(F)C1.C35=O.C6(C)C.N34
| 0.219608
| 0.116821
| 0.096491
| 0.532918
| 0.00383
| 0.05815
| 0
| 0
| 0.000109
| 0.02
| 0.160691
| 0.078325
| 0.148523
| 0.028154
| 0.13065
| 0.059449
| 0.383077
| 0.000179
| 0.094488
| 0.111111
| 0
| 0.071079
| -8.1
| -6.7
| -8.3
| -8.3
| -8.8
| 0.925787
|
Cc1cccc(-n2cc(C(=O)N3CCOC[C@H]3C#N)nn2)c1
|
Cccccc-nccC=O)NCCOC[C@H]6C#N)))))))))nn5)))))c6
|
[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][#N][N][=N][Ring1][#C][=C][Ring2][Ring1][Branch1]
|
N14CCOC[C@H]1C#N.Cc1cccc6c1.n16cc5nn1.C45=O
| 0.266667
| 0.359211
| 0.155172
| 0.523162
| 0.000088
| 0.515658
| 0
| 0
| 0.001813
| 0.01
| 0.068796
| 0.116151
| 0.16
| 0.526075
| 0.268328
| 0.006062
| 0.368333
| 0.005975
| 0.15625
| 0.120301
| 0
| 0.115414
| -8.4
| -6.5
| -8.5
| -8.3
| -8.4
| 0.823381
|
Cc1cc(CNC(=O)Nc2ccc([C@@H]3CCOC3)cc2)ncn1
|
CcccCNC=O)Ncccc[C@@H]CCOC5)))))cc6))))))))))ncn6
|
[C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][O][=N][C][=N][Ring2][Ring1][=Branch1]
|
Cc1cc8ncn1.c17ccc9cc1.[C@@H]19CCOC1.C45=O.C68.N46.N57
| 0.255319
| 0.365866
| 0.159664
| 0.541882
| 0.000423
| 0.409764
| 0.05
| 0
| 0
| 0.02
| 0.07785
| 0.119501
| 0.180354
| 0.262426
| 0.294303
| 0.049341
| 0.396621
| 0.071444
| 0.160305
| 0.150376
| 0
| 0.211249
| -8.5
| -7.8
| -8.3
| -8.6
| -8.8
| 0.909644
|
CC(C)(C)[C@H]1CCCN(CCc2cncs2)C1
|
CCC)C)[C@H]CCCNCCccncs5)))))))C6
|
[C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][N][Branch1][#Branch2][C][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][=N]
|
[C@H]15CCCN3C1.c14cncs1.CC5(C)C.C3C4
| 0.277056
| 0.10247
| 0.0625
| 0.510491
| 0.606647
| 0.000056
| 0.1
| 0
| 0
| 0
| 0.123876
| 0.075713
| 0.222222
| 0.000049
| 0.128832
| 0.016513
| 0.349186
| 0
| 0.146552
| 0.098361
| 0
| 0.005664
| -6.6
| -6.2
| -6.5
| -6.6
| -7.2
| 0.818945
|
Cc1ccc(N2CCC(CO)(NC(=O)C3(CN(C)C)CC3)CC2)nn1
|
CccccNCCCCO))NC=O)CCNC)C)))CC3)))))CC6))))))nn6
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][C][C][Branch1][Ring1][C][O][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][C][N][=N][Ring2][Ring1][Branch2]
|
N17CCC59CC1.Cc1ccc7nn1.C18%10CC1.C48=O.N6(C)C.C9O.N45.C6%10
| 0.20202
| 0.338384
| 0.085271
| 0.528121
| 0.010589
| 0.478225
| 0.01
| 0
| 0
| 0
| 0.09862
| 0.08995
| 0.198395
| 0.473154
| 0.132146
| 0.003403
| 0.375827
| 0.000004
| 0.166667
| 0.131387
| 0
| 0.000026
| -7.4
| -6.7
| -7.6
| -6.8
| -7.2
| 0.783187
|
CCC[C@H](C)C(=O)N[C@H]1CC[C@H](CNCc2ccccn2)CC1
|
CCC[C@H]C)C=O)N[C@H]CC[C@H]CNCcccccn6)))))))))CC6
|
[C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][N][C][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C]
|
CCC[C@H](C)C3=O.[C@H]16CC[C@H]8CC1.c17ccccn1.N36.C48.N45.C57
| 0.29304
| 0.148343
| 0.070313
| 0.509349
| 0.020123
| 0.066746
| 0.01
| 0
| 0
| 0.01
| 0.117065
| 0.096425
| 0.246787
| 0.026148
| 0.165241
| 0.071126
| 0.347461
| 0
| 0.135338
| 0.101449
| 0
| 0.000002
| -7
| -6.1
| -7.7
| -7.4
| -8.7
| 0.773426
|
Cn1cnc(C(=O)N2CCN[C@@H](c3ccc(O)cc3)C2)n1
|
CncncC=O)NCCN[C@@H]ccccO)cc6))))))C6)))))))n5
|
[C][N][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2]
|
N14CCN[C@@H]6C1.c16ccc(O)cc1.Cn1cnc5n1.C45=O
| 0.416667
| 0.350643
| 0.149123
| 0.536613
| 0.011134
| 0.490667
| 0.04
| 0
| 0.00058
| 0.02
| 0.078556
| 0.13734
| 0.198653
| 0.496735
| 0.28748
| 0.002116
| 0.38866
| 0.000024
| 0.169355
| 0.149606
| 0
| 0.088744
| -8.1
| -7.2
| -8.6
| -8.3
| -8.2
| 0.830217
|
CN(CC1=CCCOC1)C(=O)NC1CC(c2ccccc2)C1
|
CNCC=CCCOC6)))))))C=O)NCCCcccccc6))))))C4
|
[C][N][Branch1][#Branch2][C][C][=C][C][C][O][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
|
C5C1=CCCOC1.c17ccccc1.C16CC7C1.CN35.C34=O.N46
| 0.284644
| 0.384111
| 0.098361
| 0.507363
| 0.003697
| 0.011608
| 0
| 0
| 0
| 0.01
| 0.082353
| 0.104707
| 0.241171
| 0.006393
| 0.125655
| 0.034097
| 0.344459
| 0.000008
| 0.184
| 0.11194
| 0
| 0.022356
| -8.8
| -6.6
| -8.8
| -8
| -8.4
| 0.86874
|
O[C@@H](CNc1cc(Cl)cc2[nH]ncc12)CN1CCOCC1
|
O[C@@H]CNcccCl)cc[nH]ncc95)))))))))))CNCCOCC6
|
[O][C@@H1][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][C][Cl][=C][C][NH1][N][=C][C][Ring1][#Branch2][=Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1]
|
c15cc(Cl)cc2[nH]ncc12.N14CCOCC1.O[C@@H](C3)C4.N35
| 0.291188
| 0.308607
| 0.081967
| 0.528564
| 0.008702
| 0.375597
| 0.16
| 0
| 0.000054
| 0.03
| 0.052307
| 0.101076
| 0.198653
| 0.286861
| 0.286299
| 0.010799
| 0.376497
| 0.044272
| 0.140625
| 0.105263
| 0
| 0.071494
| -7.9
| -6.8
| -7.7
| -7.5
| -7.4
| 0.776635
|
CC(C)(C)C(=O)N1CCN(C(=O)[C@H](N)CN2CCC(N)CC2)CC1
|
CCC)C)C=O)NCCNC=O)[C@H]N)CNCCCN)CC6)))))))))CC6
|
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][N][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][C]
|
N13CCN4CC1.N15CCC(N)CC1.CC(C)(C)C3=O.C4(=O)[C@H](N)C5
| 0.148148
| 0.11177
| 0.046154
| 0.511303
| 0.019422
| 0.533396
| 0.08
| 0
| 0
| 0
| 0.112272
| 0.070285
| 0.139569
| 0.598761
| 0.007827
| 0.000475
| 0.350413
| 0
| 0.12782
| 0.06338
| 0
| 0
| -7.5
| -5.9
| -8.2
| -7.8
| -7.6
| 0.719456
|
Cc1ccc(NC(=O)[C@@H](C)N2CCc3[nH]nc(C(=O)O)c3C2)c(F)c1
|
CccccNC=O)[C@@H]C)NCCc[nH]ncC=O)O))c5C9))))))))))))cF)c6
|
[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][C][NH1][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][Ring1][N][C][Branch1][C][F][=C][Ring2][Ring1][Branch2]
|
N15CCc2[nH]nc7c2C1.Cc1ccc6c(F)c1.C4(=O)[C@H]5C.C7(=O)O.N46
| 0.283688
| 0.409878
| 0.176471
| 0.535682
| 0.012883
| 0.555787
| 0.24
| 0
| 0.000001
| 0.03
| 0.08269
| 0.128178
| 0.202458
| 0.644796
| 0.371768
| 0.030226
| 0.387253
| 0.024458
| 0.157895
| 0.165414
| 0
| 0.213502
| -9.5
| -8.2
| -9.2
| -9.5
| -8.4
| 0.785823
|
O=C(/C=C/c1ccco1)NC[C@@H]1CCN(CC(F)(F)F)C1
|
O=C/C=C/cccco5)))))))NC[C@@H]CCNCCF)F)F)))C5
|
[O][=C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2]
|
C=5c1ccco1.[C@@H]16CCN4C1.C4C(F)(F)F.O=C2C=5.N23.C36
| 0.190476
| 0.114442
| 0.12069
| 0.516359
| 0.017603
| 0.021039
| 0
| 0
| 0.001227
| 0.01
| 0.072153
| 0.075587
| 0.164103
| 0.014093
| 0.117315
| 0.012981
| 0.358053
| 0.001854
| 0.125
| 0.090226
| 0
| 0.075983
| -7.3
| -6.2
| -7.1
| -6.6
| -7.8
| 0.848939
|
CCOC1CC(CNCCNC(=O)[C@@]2(F)CCN(C(C)(C)C)C2)C1
|
CCOCCCCNCCNC=O)[C@@]F)CCNCC)C)C))C5)))))))))))C4
|
[C][C][O][C][C][C][Branch2][Ring1][=C][C][N][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Branch1]
|
[C@]1%10(F)CCN9C1.C15CC%11C1.C9(C)(C)C.C7C8.C3%10=O.CC4.O45.C6%11.N67.N38
| 0.178694
| 0.121665
| 0.038168
| 0.508896
| 0.005901
| 0.05429
| 0.02
| 0
| 0
| 0
| 0.112272
| 0.065339
| 0.163522
| 0.040671
| 0.008046
| 0.01154
| 0.346776
| 0.000004
| 0.086957
| 0.094203
| 0
| 0
| -6.2
| -5.9
| -7.7
| -6.5
| -7
| 0.65913
|
CCc1oncc1C(=O)N1CC[C@H](NCc2ccc(Cl)cc2)[C@H]1C
|
CCconcc5C=O)NCC[C@H]NCccccCl)cc6))))))))[C@H]5C
|
[C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Ring1][=C][C]
|
N13CC[C@H]5[C@H]1C.c18ccc(Cl)cc1.c17oncc16.C36=O.CC7.N45.C48
| 0.340741
| 0.411527
| 0.139344
| 0.524366
| 0.015944
| 0.104719
| 0.03
| 0
| 0
| 0.01
| 0.089888
| 0.116124
| 0.264753
| 0.043246
| 0.347804
| 0.07541
| 0.370154
| 0.000129
| 0.167939
| 0.184615
| 0
| 0.088767
| -9.2
| -6.5
| -6.7
| -9.2
| -8.1
| 0.901309
|
O=C(C[C@@H]1CCOC1)NC1CN([C@H]2CCN(CC(F)(F)F)C2=O)C1
|
O=CC[C@@H]CCOC5))))))NCCN[C@H]CCNCCF)F)F)))C5=O))))))C4
|
[O][=C][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][N][C][C][N][Branch2][Ring1][Ring2][C@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][C][Ring1][#C]
|
[C@H]15CCN6C1=O.[C@@H]17CCOC1.C14CN5C1.C6C(F)(F)F.O=C3C7.N34
| 0.089744
| 0.243432
| 0.087302
| 0.508887
| 0.009173
| 0.136013
| 0
| 0
| 0
| 0
| 0.091954
| 0.075165
| 0.13845
| 0.103897
| 0.007123
| 0.001207
| 0.346763
| 0.000012
| 0.086331
| 0.070423
| 0
| 0.019628
| -7.3
| -5.8
| -7.5
| -7.5
| -7
| 0.779454
|
CC(C)CCNC[C@H]1CN(C(=O)Cn2ncn(C)c2=O)CC[C@@H]1C
|
CCC)CCNC[C@H]CNC=O)CnncnC)c5=O))))))))CC[C@@H]6C
|
[C][C][Branch1][C][C][C][C][N][C][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][N][N][=C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][C][C@@H1][Ring1][S][C]
|
[C@H]17CN3CC[C@@H]1C.n16ncn(C)c1=O.CC(C)CC4.C3(=O)C6.N45.C57
| 0.208333
| 0.121192
| 0.053846
| 0.516328
| 0.003205
| 0.306914
| 0.02
| 0
| 0
| 0.01
| 0.144086
| 0.097704
| 0.195719
| 0.245882
| 0.156526
| 0.003695
| 0.358007
| 0.000003
| 0.118519
| 0.101449
| 0
| 0.000001
| -7.8
| -6.4
| -8.1
| -7.7
| -7.9
| 0.743694
|
COCCOCc1cccc(NC(=O)[C@H](C)n2ccnc2)c1
|
COCCOCcccccNC=O)[C@H]C)nccnc5))))))))c6
|
[C][O][C][C][O][C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][S]
|
c19cccc7c1.C3(=O)[C@@H]8C.n18ccnc1.C4C5.CO4.O56.C69.N37
| 0.284644
| 0.167333
| 0.135593
| 0.532542
| 0.000152
| 0.205753
| 0.01
| 0
| 0
| 0.01
| 0.045455
| 0.094516
| 0.207705
| 0.143424
| 0.327777
| 0.028763
| 0.382509
| 0.07109
| 0.147287
| 0.11194
| 0
| 0.121331
| -6.7
| -6
| -7.5
| -7
| -7.1
| 0.759636
|
COC[C@@](C)(C#N)NC(=O)[C@@H]1COc2ccccc21
|
COC[C@@]C)C#N))NC=O)[C@@H]COcccccc69
|
[C][O][C][C@@][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
|
C3(=O)[C@@H]1COc2ccccc21.C4[C@@]5(C)C#N.CO4.N35
| 0.320675
| 0.17056
| 0.097345
| 0.507927
| 0.000254
| 0.27096
| 0
| 0
| 0.005248
| 0.01
| 0.063628
| 0.09706
| 0.275862
| 0.262798
| 0.108956
| 0.007504
| 0.345311
| 0.023428
| 0.140496
| 0.130081
| 0
| 0.06671
| -6.8
| -5.8
| -7.3
| -7
| -7.5
| 0.882838
|
Cc1nc(CNC[C@H](C)NC(=O)c2ccc(C(N)=O)[nH]2)oc1C
|
CcncCNC[C@H]C)NC=O)ccccCN)=O))[nH]5)))))))))))oc5C
|
[C][C][N][=C][Branch2][Ring1][O][C][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][NH1][Ring1][Branch2][O][C][=Ring2][Ring1][Branch1][C]
|
Cc1nc9oc1C.c17ccc8[nH]1.C5[C@@H]6C.C37=O.C8(N)=O.C49.N45.N36
| 0.321839
| 0.163108
| 0.12605
| 0.529213
| 0.003335
| 0.446716
| 0.08
| 0
| 0
| 0.01
| 0.057471
| 0.101587
| 0.141176
| 0.692893
| 0.341565
| 0.003598
| 0.377477
| 0
| 0.121212
| 0.155039
| 0
| 0.053107
| -7.5
| -7.5
| -8.1
| -7.1
| -6.7
| 0.595156
|
COCCCCNc1ccc(-c2cnc(Cl)n2C)cn1
|
COCCCCNcccc-ccncCl)n5C))))))cn6
|
[C][O][C][C][C][C][N][C][=C][C][=C][Branch1][N][C][=C][N][=C][Branch1][C][Cl][N][Ring1][=Branch1][C][C][=N][Ring1][=N]
|
c15ccc6cn1.c16cnc(Cl)n1C.C3CCC4.CO3.N45
| 0.248062
| 0.15859
| 0.142857
| 0.562183
| 0.007969
| 0.047652
| 0.1
| 0
| 0.000075
| 0.03
| 0.029336
| 0.095252
| 0.192029
| 0.025393
| 0.258199
| 0.046359
| 0.427299
| 0.000624
| 0.126984
| 0.117188
| 0
| 0.089401
| -6.1
| -5.7
| -6.5
| -6.4
| -7.2
| 0.797765
|
Cc1cc(C(=O)N(C)[C@H](C)CNC(=O)c2csnn2)sc1C
|
CcccC=O)NC)[C@H]C)CNC=O)ccsnn5)))))))))))sc5C
|
[C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][S][C][=Ring2][Ring1][Ring2][C]
|
Cc1cc7sc1C.c18csnn1.[C@@H]5(C)C6.C37=O.N35C.C48=O.N46
| 0.275862
| 0.138465
| 0.10084
| 0.534307
| 0.000378
| 0.297531
| 0.03
| 0
| 0.000147
| 0.02
| 0.059524
| 0.073973
| 0.121212
| 0.280037
| 0.331918
| 0.025165
| 0.385175
| 0.260762
| 0.124031
| 0.123077
| 0
| 0.098089
| -7.1
| -6.2
| -7.9
| -7.5
| -7.1
| 0.905831
|
C[C@H]1CC(F)(F)CCN1C(=O)c1cnc2nccnc2c1
|
C[C@H]CCF)F)CCN6C=O)ccncnccnc6c%10
|
[C][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2]
|
c14cnc2nccnc2c1.C[C@H]1CC(F)(F)CCN13.C34=O
| 0.242424
| 0.311086
| 0.12069
| 0.527133
| 0.004695
| 0.104573
| 0.05
| 0
| 0.018316
| 0.02
| 0.091301
| 0.090335
| 0.19
| 0.069303
| 0.272727
| 0.024561
| 0.374334
| 0.052709
| 0.116279
| 0.10687
| 0
| 0.043433
| -8.2
| -7.7
| -8.6
| -8.2
| -7.3
| 0.808829
|
CC(C)=C(C)CC(=O)N[C@@H](C)CCNC(=O)c1cc(C)n(C)c1C
|
CCC)=CC)CC=O)N[C@@H]C)CCNC=O)cccC)nC)c5C
|
[C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][#Branch1][C]
|
c16cc(C)n(C)c1C.C=7(C)CC2=O.[C@H]4(C)CC5.CC=7C.C36=O.N24.N35
| 0.231884
| 0.006809
| 0.080645
| 0.525593
| 0.003286
| 0.143076
| 0
| 0
| 0
| 0
| 0.057471
| 0.072697
| 0.181534
| 0.073643
| 0.144915
| 0.061404
| 0.372007
| 0.000012
| 0.104478
| 0.103704
| 0
| 0.000002
| -8
| -5.9
| -8.3
| -7.7
| -7.7
| 0.753517
|
CC(C)NC(=O)CN[C@H]1CCC[C@H](NC(=O)C2CC(C)(C)C2)C1
|
CCC)NC=O)CN[C@H]CCC[C@H]NC=O)CCCC)C)C4))))))C6
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C@H1][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][#C]
|
[C@H]17CCC[C@H]8C1.C19CC(C)(C)C1.C3(=O)C6.CC5C.C49=O.N35.N67.N48
| 0.184397
| 0.107844
| 0.023077
| 0.507239
| 0.00195
| 0.25768
| 0
| 0
| 0
| 0
| 0.173147
| 0.052554
| 0.160377
| 0.177683
| 0.008812
| 0.020885
| 0.344272
| 0.000143
| 0.072993
| 0.088235
| 0
| 0
| -7.8
| -5.8
| -8.1
| -7.4
| -7.6
| 0.699711
|
O=C(N[C@@H]1CCOc2ccc(F)cc21)c1ccco1
|
O=CN[C@@H]CCOccccF)cc6%10)))))))))))cccco5
|
[O][=C][Branch2][Ring1][Ring1][N][C@@H1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][O][Ring1][Branch1]
|
N3[C@@H]1CCOc2ccc(F)cc21.c14ccco1.O=C34
| 0.217054
| 0.371391
| 0.145455
| 0.525928
| 0.001137
| 0.045228
| 0
| 0.000034
| 0.093014
| 0
| 0.062017
| 0.108148
| 0.200913
| 0.027258
| 0.260378
| 0.036966
| 0.372513
| 0.00117
| 0.147541
| 0.128
| 0
| 0.007694
| -8.3
| -7.1
| -8.1
| -8.3
| -8
| 0.903782
|
CC(C)C(=O)N1CC[C@H](NC(=O)C(C)(C)c2cnc[nH]2)[C@H]1C
|
CCC)C=O)NCC[C@H]NC=O)CC)C)ccnc[nH]5))))))))[C@H]5C
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C@H1][Ring1][S][C]
|
N13CC[C@H]5[C@H]1C.C4(=O)C6(C)C.CC(C)C3=O.c16cnc[nH]1.N45
| 0.190476
| 0.124621
| 0.07438
| 0.517211
| 0.00229
| 0.394727
| 0.06
| 0
| 0
| 0.05
| 0.134119
| 0.079153
| 0.167061
| 0.350888
| 0.152202
| 0.010925
| 0.359341
| 0.010083
| 0.090909
| 0.098485
| 0
| 0.001787
| -7.6
| -6.4
| -8
| -7.4
| -7.6
| 0.883512
|
C[C@@H]1CN(CCCNC(=O)c2nc[nH]n2)CCCO1
|
C[C@@H]CNCCCNC=O)cnc[nH]n5))))))))))CCCO7
|
[C][C@@H1][C][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][C][C][O][Ring2][Ring1][C]
|
C[C@@H]1CN4CCCO1.c16nc[nH]n1.C4CC5.C36=O.N35
| 0.148148
| 0.11092
| 0.05
| 0.515805
| 0.046754
| 0.475934
| 0.02
| 0
| 0.000008
| 0.01
| 0.083624
| 0.078733
| 0.158559
| 0.475291
| 0.135235
| 0.001391
| 0.357217
| 0
| 0.111111
| 0.084615
| 0
| 0.00996
| -7.5
| -7.6
| -6.8
| -6.6
| -7.2
| 0.735746
|
CCCCO[C@@H](C)C(=O)N[C@@H]1CN(CC(N)=O)C[C@@H]1O
|
CCCCO[C@@H]C)C=O)N[C@@H]CNCCN)=O)))C[C@@H]5O
|
[C][C][C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C@@H1][Ring1][=Branch2][O]
|
[C@@H]16CN5C[C@@H]1O.[C@H]4(C)C2=O.CCCC3.C5C(N)=O.O34.N26
| 0.166667
| 0.007073
| 0.041667
| 0.506264
| 0.002073
| 0.470785
| 0.01
| 0
| 0
| 0.01
| 0.109109
| 0.060884
| 0.171479
| 0.652402
| 0.008697
| 0.000148
| 0.3428
| 0
| 0.077519
| 0.085271
| 0
| 0.001213
| -6.2
| -6.1
| -6.4
| -6.1
| -6.1
| 0.488353
|
CC(C)CN(CC(C)C)C(=O)C(=O)N1C[C@@H]2C(=O)NC(=O)[C@@H]2C1
|
CCC)CNCCC)C)))C=O)C=O)NC[C@@H]C=O)NC=O)[C@@H]5C8
|
[C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2]
|
N14C[C@@H]2C(=O)NC(=O)[C@@H]2C1.C3(=O)C4=O.CC(C)C5.C6C(C)C.N356
| 0.138889
| 0.133225
| 0.047619
| 0.504852
| 0.004042
| 0.425005
| 0.01
| 0
| 0
| 0
| 0.117851
| 0.084588
| 0.096866
| 0.486663
| 0.00774
| 0.000899
| 0.340666
| 0
| 0.097744
| 0.139535
| 0
| 0.003386
| -7.5
| -6.4
| -7.7
| -7.8
| -6.7
| 0.576075
|
C[C@@H](NC(=O)[C@H]1CSCN1)c1ccc(C(F)(F)F)cc1
|
C[C@@H]NC=O)[C@H]CSCN5)))))))ccccCF)F)F))cc6
|
[C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
|
c15ccc6cc1.[C@H]14CSCN1.C6(F)(F)F.C[C@@H]35.C24=O.N23
| 0.376068
| 0.126715
| 0.188679
| 0.518963
| 0.001564
| 0.009734
| 0.05
| 0
| 0.022093
| 0.01
| 0.076923
| 0.085034
| 0.147009
| 0.006694
| 0.108013
| 0.013539
| 0.361988
| 0.000197
| 0.12
| 0.137097
| 0
| 0.027216
| -8.4
| -6.3
| -8.1
| -8.1
| -8.4
| 0.901507
|
C#CCNC(=O)[C@@H](C)N1CCCO[C@H](CNC(=O)Cc2nc[nH]n2)C1
|
C#CCNC=O)[C@@H]C)NCCCO[C@H]CNC=O)Ccnc[nH]n5)))))))))C7
|
[C][#C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][C][O][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][P]
|
N16CCCO[C@H]8C1.C3(=O)[C@H]6C.c19nc[nH]n1.C4(=O)C9.C#CC5.N35.C78.N47
| 0.125786
| 0.11891
| 0.051852
| 0.521521
| 0.014245
| 0.495148
| 0.1
| 0
| 0
| 0
| 0.075269
| 0.076584
| 0.175055
| 0.6756
| 0.14895
| 0.000112
| 0.365854
| 0
| 0.090909
| 0.082759
| 0
| 0.004665
| -7.3
| -5.9
| -7.4
| -7.2
| -6.7
| 0.527758
|
CC[C@@H](SC)C(=O)N1CC(O)(CNC(=O)c2ncccc2O)C1
|
CC[C@@H]SC))C=O)NCCO)CNC=O)cncccc6O))))))))))C4
|
[C][C][C@@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][S]
|
c17ncccc1O.CC[C@@H]6C3=O.N13CC8(O)C1.C47=O.S6C.C58.N45
| 0.325581
| 0.141889
| 0.090164
| 0.523651
| 0.003348
| 0.543292
| 0.02
| 0
| 0
| 0
| 0.076696
| 0.086431
| 0.172549
| 0.701964
| 0.145544
| 0.002038
| 0.369072
| 0
| 0.122137
| 0.129771
| 0
| 0.060025
| -7.4
| -6.7
| -7
| -7
| -7.3
| 0.685654
|
O=C(CCCF)O[C@@H]([C@H]1CCOC1)C(F)(F)F
|
O=CCCCF))))O[C@@H][C@H]CCOC5)))))CF)F)F
|
[O][=C][Branch1][Branch1][C][C][C][F][O][C@@H1][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F]
|
O=C2CCCF.[C@H]34C(F)(F)F.[C@H]14CCOC1.O23
| 0.111111
| 0.004831
| 0.073394
| 0.506455
| 0.003626
| 0.002889
| 0.01
| 0.000184
| 0.135335
| 0
| 0.086957
| 0.043574
| 0.129155
| 0.002786
| 0.006476
| 0.003668
| 0.343088
| 0.000012
| 0.048
| 0.064516
| 0
| 0.000373
| -5.7
| -5.1
| -5.8
| -6.1
| -6.8
| 0.560142
|
Cc1ccnc([C@H](C)NCCS(=O)(=O)C(C)(C)C)c1
|
Ccccnc[C@H]C)NCCS=O)=O)CC)C)C)))))))c6
|
[C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C]
|
C3CS(=O)(=O)C(C)(C)C.Cc1ccnc4c1.[C@@H]24C.N23
| 0.378378
| 0.006447
| 0.163462
| 0.265241
| 0.000671
| 0.092379
| 0.02
| 0
| 0
| 0.01
| 0.067568
| 0.087529
| 0.176101
| 0.070928
| 0.110419
| 0.020931
| 0.356365
| 0.009696
| 0.144068
| 0.123967
| 0
| 0.008664
| -7.7
| -6
| -7
| -6.7
| -6.6
| 0.90072
|
CN(C(=O)c1cnn[nH]1)C1CN(C(=O)c2cccnn2)C1
|
CNC=O)ccnn[nH]5))))))CCNC=O)ccccnn6)))))))C4
|
[C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N]
|
c17cccnn1.c16cnn[nH]1.C15CN4C1.CN35.C36=O.C47=O
| 0.242424
| 0.377964
| 0.101695
| 0.519478
| 0.001055
| 0.475393
| 0.07
| 0.000002
| 0.02175
| 0.03
| 0.059028
| 0.09195
| 0.133333
| 0.681595
| 0.304034
| 0.000276
| 0.362767
| 0
| 0.125
| 0.10687
| 0
| 0.003891
| -7.9
| -6.6
| -8.1
| -8.1
| -7
| 0.790763
|
CCOC(=O)N1CCC(NC(=O)NC[C@H](OC)C(C)C)CC1
|
CCOC=O)NCCCNC=O)NC[C@H]OC))CC)C)))))))CC6
|
[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][O][C][C][Branch1][C][C][C][C][C][Ring1][P]
|
N13CCC9CC1.C8[C@H]7C(C)C.C23=O.C45=O.CC6.O26.N49.N58.O7C
| 0.140351
| 0.00735
| 0.031496
| 0.508651
| 0.001345
| 0.394772
| 0.01
| 0
| 0
| 0
| 0.13241
| 0.070599
| 0.172471
| 0.356929
| 0.00955
| 0.014197
| 0.346405
| 0.001948
| 0.10687
| 0.089552
| 0
| 0.000021
| -7.3
| -5.8
| -6.8
| -6.5
| -6.4
| 0.779668
|
O=C([C@@H](O)c1ccccc1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1
|
O=C[C@@H]O)cccccc6)))))))NCCC[C@@H]cncccccc6[nH]9)))))))))C6
|
[O][=C][Branch1][=N][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C]
|
c16nc2ccccc2[nH]1.N14CCC[C@@H]6C1.c15ccccc1.O=C4[C@H]5O
| 0.305556
| 0.140103
| 0.16129
| 0.518037
| 0.002589
| 0.324395
| 0.02
| 0
| 0
| 0
| 0.073684
| 0.136186
| 0.179487
| 0.139313
| 0.120725
| 0.071697
| 0.360589
| 0.003944
| 0.19697
| 0.12766
| 0
| 0.128738
| -9.3
| -6.9
| -9.4
| -8.9
| -8.6
| 0.772937
|
CC1(C)[C@H](O)CCN1C(=O)CNC(=O)/C=C\c1cccnc1
|
CCC)[C@H]O)CCN5C=O)CNC=O)/C=C\ccccnc6
|
[C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][N][=C][Ring1][=Branch1]
|
CC1(C)[C@H](O)CCN12.C=5c1cccnc1.C2(=O)C4.C3(=O)C=5.N34
| 0.310078
| 0.137891
| 0.090909
| 0.513918
| 0.001746
| 0.521527
| 0.03
| 0
| 0
| 0.01
| 0.116552
| 0.084501
| 0.195688
| 0.48546
| 0.136627
| 0.003472
| 0.354366
| 0.00023
| 0.131783
| 0.130769
| 0
| 0.10238
| -8.3
| -6.2
| -8.2
| -7.9
| -8.2
| 0.797325
|
C=CC(C)(C)CNC(=O)N[C@](C)(CO)C1CCCCC1
|
C=CCC)C)CNC=O)N[C@]C)CO))CCCCCC6
|
[C][=C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1]
|
C=CC(C)(C)C4.C16CCCCC1.[C@]56(C)CO.C23=O.N24.N35
| 0.183908
| 0.004975
| 0.02459
| 0.503381
| 0.001326
| 0.13014
| 0
| 0
| 0
| 0
| 0.129076
| 0.046107
| 0.207564
| 0.061272
| 0.008465
| 0.049006
| 0.338442
| 0.000095
| 0.085938
| 0.076923
| 0
| 0.000011
| -6.6
| -5.9
| -7.5
| -6.8
| -7
| 0.656025
|
CC[C@H](C)Oc1cccc(NC(=O)CC[C@]2(C)CCC(=O)N2)n1
|
CC[C@H]C)OcccccNC=O)CC[C@]C)CCC=O)N5)))))))))n6
|
[C][C][C@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=N][Ring2][Ring1][C]
|
c15cccc6n1.[C@@]17(C)CCC(=O)N1.C3(=O)CC7.CC[C@@H]4C.O45.N36
| 0.263736
| 0.158177
| 0.097561
| 0.526811
| 0.001069
| 0.453844
| 0.086667
| 0
| 0
| 0
| 0.104493
| 0.114604
| 0.268007
| 0.313823
| 0.139633
| 0.055095
| 0.373847
| 0.010065
| 0.137405
| 0.190476
| 0
| 0.006929
| -8
| -6.1
| -8.6
| -7.7
| -8.5
| 0.809424
|
N#Cc1ccc(N[C@H](CO)[C@H](O)c2ccc(Br)cc2)nc1
|
N#CccccN[C@H]CO))[C@H]O)ccccBr)cc6)))))))))nc6
|
[N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring1]
|
N#Cc1ccc4nc1.c15ccc(Br)cc1.[C@@H]3(CO)[C@@H]5O.N34
| 0.378601
| 0.109131
| 0.160714
| 0.539756
| 0.001548
| 0.553929
| 0.11
| 0
| 0.00921
| 0.02
| 0.01635
| 0.076029
| 0.14742
| 0.500068
| 0.2
| 0.030835
| 0.393408
| 0.11523
| 0.125
| 0.10687
| 0
| 0.084842
| -7.1
| -6.1
| -7.8
| -7.1
| -7.8
| 0.771085
|
CN1CCO[C@H](C(=O)N2C[C@@H](O)[C@H](NC(=O)c3ccnnc3)C2)C1
|
CNCCO[C@H]C=O)NC[C@@H]O)[C@H]NC=O)cccnnc6))))))))C5))))))C6
|
[C][N][C][C][O][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][#Branch1]
|
CN1CCO[C@H]7C1.N14C[C@@H]6[C@H](O)C1.c18ccnnc1.C47=O.C58=O.N56
| 0.204082
| 0.313823
| 0.077519
| 0.521843
| 0.008972
| 0.55798
| 0.02
| 0
| 0
| 0.03
| 0.094551
| 0.100405
| 0.199546
| 0.716862
| 0.141889
| 0.000033
| 0.36634
| 0
| 0.125
| 0.092199
| 0
| 0.038005
| -8.3
| -7.2
| -8.4
| -7.5
| -8.2
| 0.664721
|
C[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCCCCN(C)C)c2N1
|
C[C@@H]C[C@H]CF)F)F))nnccC=O)NCCCCNC)C))))))))c5N9
|
[C][C@@H1][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][C][C][C][=C][Ring1][#C][N][Ring2][Ring1][#Branch1]
|
C[C@@H]1C[C@H](C(F)(F)F)n2ncc6c2N1.C4CCC5.C36=O.N5(C)C.N34
| 0.178694
| 0.12643
| 0.114754
| 0.534913
| 0.15398
| 0.130245
| 0.05
| 0
| 0
| 0
| 0.086514
| 0.065734
| 0.171558
| 0.094747
| 0.129526
| 0.017242
| 0.386091
| 0.027737
| 0.102941
| 0.086331
| 0
| 0.005686
| -7.4
| -6
| -7.4
| -6.7
| -7.4
| 0.775185
|
Cc1nnc(CC(=O)N2C[C@H](CNCc3cnoc3C)[C@H](C)C2)o1
|
CcnncCC=O)NC[C@H]CNCccnoc5C)))))))))[C@H]C)C5)))))))o5
|
[C][C][=N][N][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][N][C][C][C][=N][O][C][=Ring1][Branch1][C][C@H1][Branch1][C][C][C][Ring1][#C][O][Ring2][Ring1][#Branch1]
|
N14C[C@@H](C)[C@@H]8C1.Cc1nnc7o1.c19cnoc1C.C7C4=O.C58.N56.C69
| 0.286738
| 0.35218
| 0.077519
| 0.530594
| 0.003061
| 0.501309
| 0.03
| 0
| 0
| 0
| 0.089888
| 0.08547
| 0.202492
| 0.687358
| 0.347804
| 0.008047
| 0.379564
| 0.000715
| 0.100719
| 0.124088
| 0
| 0.018661
| -8.5
| -7.1
| -8.5
| -7.6
| -7.9
| 0.845116
|
Cc1noc(Cl)c1CC(=O)N1CC2(CCC2)[C@@H]1[C@@H]1CCCO1
|
CcnocCl)c5CC=O)NCCCCC4)))[C@@H]4[C@@H]CCCO5
|
[C][C][=N][O][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C@@H1][Ring1][#Branch1][C@@H1][C][C][C][O][Ring1][Branch1]
|
N13CC2(CCC2)[C@@H]1[C@@H]1CCCO1.Cc1noc(Cl)c14.C4C3=O
| 0.168421
| 0.113082
| 0.064
| 0.514431
| 0.010213
| 0.06794
| 0.02
| 0
| 0
| 0
| 0.10143
| 0.071996
| 0.220065
| 0.037899
| 0.136042
| 0.038918
| 0.35514
| 0.002902
| 0.080882
| 0.096296
| 0
| 0.072093
| -7.8
| -7.1
| -8.4
| -8.1
| -8.3
| 0.857557
|
CC[C@H]1C[C@H](C(=O)NCC2CN(C(=O)C(N)=O)C2)CC(=O)N1
|
CC[C@H]C[C@H]C=O)NCCCNC=O)CN)=O)))C4)))))))CC=O)N6
|
[C][C][C@H1][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2]
|
[C@H]17C[C@H]6CC(=O)N1.C18CN4C1.C4(=O)C(N)=O.C36=O.CC7.N35.C58
| 0.111111
| 0.124621
| 0.048387
| 0.506817
| 0.000817
| 0.486213
| 0
| 0
| 0
| 0.01
| 0.106735
| 0.082144
| 0.137821
| 0.607335
| 0.008492
| 0.000052
| 0.343635
| 0
| 0.082707
| 0.08209
| 0
| 0.015002
| -8.3
| -6.1
| -8.5
| -7.6
| -8.6
| 0.538562
|
O=C(Nc1ccc2c(n1)CCC2)N1CCO[C@@]2(CCOC2)C1
|
O=CNcccccn6)CCC5)))))))))NCCO[C@@]CCOC5))))C6
|
[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][O][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2]
|
N14CCO[C@@]2(CCOC2)C1.c15ccc2c(n1)CCC2.O=C34.N35
| 0.22695
| 0.101255
| 0.079365
| 0.531058
| 0.003345
| 0.17745
| 0.04
| 0
| 0
| 0
| 0.051503
| 0.08269
| 0.20712
| 0.128573
| 0.109131
| 0.01264
| 0.380266
| 0.037102
| 0.102941
| 0.10219
| 0
| 0.082671
| -9.8
| -7.2
| -9.2
| -9.2
| -8.5
| 0.855606
|
CC[C@@H]1CCCC[C@@H]1CNC(=O)c1ncccc1F
|
CC[C@@H]CCCC[C@@H]6CNC=O)cncccc6F
|
[C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][F]
|
[C@@H]15CCCC[C@@H]16.c14ncccc1F.C24=O.CC5.C36.N23
| 0.238095
| 0.132289
| 0.086957
| 0.510482
| 0.006389
| 0.011891
| 0.04
| 0
| 0.000003
| 0.02
| 0.106667
| 0.090709
| 0.213628
| 0.005699
| 0.160556
| 0.048132
| 0.349173
| 0.000006
| 0.120968
| 0.102362
| 0
| 0.071107
| -7.7
| -7.1
| -7.8
| -7.1
| -7.9
| 0.907232
|
C[C@H](C#N)N(C(=O)[C@H](C)N1CCSCC1)C1CC1
|
C[C@H]C#N))NC=O)[C@H]C)NCCSCC6))))))))CCC3
|
[C][C@H1][Branch1][Ring1][C][#N][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][S][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
|
N14CCSCC1.C2(=O)[C@@H]4C.C[C@@H]3C#N.N235.C15CC1
| 0.141176
| 0.08226
| 0.025641
| 0.502933
| 0.001755
| 0.021233
| 0.06
| 0
| 0.000012
| 0
| 0.136979
| 0.051806
| 0.139194
| 0.019995
| 0.007441
| 0.004713
| 0.337765
| 0.000391
| 0.098361
| 0.054688
| 0
| 0.02084
| -5.6
| -4.7
| -6.3
| -5.7
| -5.8
| 0.770719
|
COc1ccc(C(=O)N[C@@H]2CN(CCC3CCCC3)C[C@H]2C)cc1
|
COccccC=O)N[C@@H]CNCCCCCCC5)))))))C[C@H]5C))))))))cc6
|
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][C][C@H1][Ring1][N][C][C][=C][Ring2][Ring1][=Branch1]
|
c15ccc8cc1.[C@@H]17CN6C[C@H]1C.C19CCCC1.C48=O.C6C9.CO5.N47
| 0.266667
| 0.375
| 0.102362
| 0.513862
| 0.052258
| 0.013069
| 0.01
| 0
| 0
| 0
| 0.113074
| 0.100565
| 0.320802
| 0.005152
| 0.167333
| 0.055152
| 0.35428
| 0
| 0.166667
| 0.165414
| 0
| 0.000009
| -8.2
| -6.3
| -6.2
| -8
| -8
| 0.869774
|
C[C@@]1([C@H]2CCCN(C(=O)NCCC(=O)O)C2)NC(=O)NC1=O
|
C[C@@][C@H]CCCNC=O)NCCC=O)O))))))C6))))))NC=O)NC5=O
|
[C][C@@][Branch2][Ring1][#Branch1][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][Ring1][=C][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring2][=O]
|
C[C@@]16NC(=O)NC1=O.[C@H]16CCCN3C1.C5CC(=O)O.C34=O.N45
| 0.109966
| 0.124113
| 0.048
| 0.509312
| 0.001347
| 0.548629
| 0.02
| 0
| 0.000006
| 0
| 0.115342
| 0.084588
| 0.165473
| 0.606306
| 0.008003
| 0.00053
| 0.347405
| 0
| 0.098485
| 0.131783
| 0
| 0.016509
| -7.5
| -6.9
| -7.2
| -7.7
| -6.8
| 0.519379
|
CS(=O)(=O)N1CCC(CNC(=O)[C@@]23CC[C@@H](N2)[C@H](N)C3)CC1
|
CS=O)=O)NCCCCNC=O)[C@@]CC[C@@H]N5)[C@H]N)C6)))))))))CC6
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@][C][C][C@@H1][Branch1][Ring2][N][Ring1][Branch1][C@H1][Branch1][C][N][C][Ring1][Branch2][C][C][Ring2][Ring1][C]
|
[C@@]127CC[C@@H](N1)[C@H](N)C2.N16CCC8CC1.CS6(=O)=O.C47=O.C58.N45
| 0.154386
| 0.264135
| 0.064516
| 0.505944
| 0.003021
| 0.450955
| 0.03
| 0
| 0
| 0.02
| 0.111111
| 0.076475
| 0.14218
| 0.615566
| 0.00751
| 0.000177
| 0.342315
| 0
| 0.106061
| 0.072993
| 0
| 0.000547
| -7.6
| -6.2
| -7.8
| -7.7
| -8.1
| 0.612974
|
C[C@@H](CNC(=O)[C@@H]1CCCN1C)NC(=O)CCc1ccoc1
|
C[C@@H]CNC=O)[C@@H]CCCN5C)))))))))NC=O)CCcccoc5
|
[C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][=C][O][C][=Ring1][Branch1]
|
[C@@H]16CCCN1C.C3(=O)CC7.c17ccoc1.C[C@H]4C5.C26=O.N25.N34
| 0.200717
| 0.137325
| 0.072581
| 0.518211
| 0.026024
| 0.348625
| 0.01
| 0
| 0
| 0
| 0.109756
| 0.098725
| 0.203562
| 0.319785
| 0.163778
| 0.005522
| 0.360852
| 0.00093
| 0.130769
| 0.121212
| 0
| 0.005092
| -7.1
| -6.4
| -7.2
| -6.8
| -7.8
| 0.785623
|
C[C@H](N)[C@H]1CCCCN1C(=O)C(=O)N1CC[C@](F)(C#N)C1
|
C[C@H]N)[C@H]CCCCN6C=O)C=O)NCC[C@]F)C#N))C5
|
[C][C@H1][Branch1][C][N][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][F][Branch1][Ring1][C][#N][C][Ring1][Branch2]
|
N13CC[C@](F)(C#N)C1.[C@H]14CCCCN12.C2(=O)C3=O.C[C@@H]4N
| 0.129032
| 0.098712
| 0.04918
| 0.508976
| 0.001135
| 0.47983
| 0.02
| 0
| 0.000002
| 0
| 0.10949
| 0.058187
| 0.148507
| 0.53388
| 0.007882
| 0.001866
| 0.346897
| 0.000002
| 0.083969
| 0.059259
| 0
| 0.032037
| -7
| -5.8
| -6.4
| -6.1
| -6.4
| 0.698809
|
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