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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COc1ccc(C(=O)NNC(=O)NCCc2nc(C)cs2)cc1
|
COccccC=O)NNC=O)NCCcncC)cs5))))))))))))cc6
|
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]
|
c14ccc6cc1.C6(=O)NNC3=O.c17nc(C)cs1.C5C7.CO4.N35
| 0.243728
| 0.161732
| 0.152542
| 0.539813
| 0.000695
| 0.481986
| 0.02
| 0
| 0.000045
| 0.01
| 0.031083
| 0.100494
| 0.140016
| 0.65462
| 0.311086
| 0.017075
| 0.393496
| 0.061387
| 0.153846
| 0.188976
| 0
| 0.160006
| -7.7
| -7.2
| -8.3
| -7.3
| -7.8
| 0.725012
|
Cc1[nH]c(C(=O)CN2CC[C@@H]3CSC[C@H]3C2)c(C)c1C(=O)O
|
Cc[nH]cC=O)CNCC[C@@H]CSC[C@H]5C9)))))))))))cC)c5C=O)O
|
[C][C][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][C][C@@H1][C][S][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O]
|
N14CC[C@@H]2CSC[C@H]2C1.Cc1[nH]c5c(C)c16.C5(=O)C4.C6(=O)O
| 0.170213
| 0.362143
| 0.073171
| 0.518727
| 0.011471
| 0.363206
| 0.08
| 0
| 0
| 0
| 0.111111
| 0.092843
| 0.167061
| 0.231552
| 0.160012
| 0.03263
| 0.361631
| 0.095111
| 0.131783
| 0.139535
| 0
| 0.045683
| -8.3
| -6.9
| -5.5
| -7.9
| -7.5
| 0.831472
|
Nc1cccc(C(=O)NCc2nnc(C3CC3)n2C2CC2)n1
|
NcccccC=O)NCcnncCCC3)))n5CCC3)))))))))))n6
|
[N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch1]
|
Nc1cccc6n1.c17nnc9n18.C46=O.C19CC1.C18CC1.N45.C57
| 0.251852
| 0.132682
| 0.108333
| 0.550627
| 0.003711
| 0.541853
| 0.02
| 0
| 0.000033
| 0.01
| 0.083333
| 0.105102
| 0.142636
| 0.694346
| 0.342997
| 0.012127
| 0.409836
| 0.007508
| 0.130769
| 0.104478
| 0
| 0.104039
| -8.1
| -7.4
| -6
| -7.5
| -8.3
| 0.868939
|
CCCc1nc(Cn2cncc(-c3nn[nH]n3)c2=O)cs1
|
CCCcncCncncc-cnn[nH]n5)))))c6=O))))))))cs5
|
[C][C][C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][=N][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][Ring1][O][=O][=C][S][Ring2][Ring1][C]
|
n14cncc7c1=O.c15nc6cs1.c17nn[nH]n1.CCC5.C46
| 0.18638
| 0.349215
| 0.1
| 0.565474
| 0.002516
| 0.457881
| 0.17
| 0.000002
| 0.020433
| 0.04
| 0.022861
| 0.10362
| 0.111643
| 0.679165
| 0.093441
| 0.004953
| 0.432271
| 0.000119
| 0.114504
| 0.113636
| 0
| 0.003426
| -7.7
| -7.4
| -7.7
| -7.5
| -7.6
| 0.750359
|
C[C@H]1CCN(Cc2ccc(N(C)C)cc2Cl)C[C@H]1CN
|
C[C@H]CCNCccccNC)C))cc6Cl))))))))C[C@H]6CN
|
[C][C@H1][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][Cl][C][C@H1][Ring1][P][C][N]
|
C[C@H]1CCN3C[C@H]15.c16ccc4cc1Cl.N4(C)C.C36.C5N
| 0.35443
| 0.150849
| 0.105263
| 0.518214
| 0.021804
| 0.00234
| 0.03
| 0
| 0
| 0.03
| 0.127343
| 0.107961
| 0.309726
| 0.001596
| 0.119356
| 0.021479
| 0.360857
| 0
| 0.196581
| 0.128
| 0
| 0.002515
| -7.7
| -6.1
| -5.3
| -7.3
| -7.7
| 0.926981
|
O=C(N[C@@H]1CCCOCC1)[C@H]1CCCN1c1nccs1
|
O=CN[C@@H]CCCOCC7))))))))[C@H]CCCN5cnccs5
|
[O][=C][Branch1][O][N][C@@H1][C][C][C][O][C][C][Ring1][#Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1]
|
[C@@H]14CCCOCC1.[C@H]15CCCN13.c13nccs1.O=C25.N24
| 0.190476
| 0.232945
| 0.048387
| 0.514951
| 0.012842
| 0.065731
| 0
| 0
| 0.000003
| 0.03
| 0.08642
| 0.062151
| 0.17138
| 0.049327
| 0.142689
| 0.012601
| 0.355925
| 0.010814
| 0.082707
| 0.066176
| 0
| 0.038128
| -7.4
| -5.4
| -7.8
| -7.1
| -6.7
| 0.923617
|
COC(=O)CN(Cc1ccccc1)Cc1ncccc1OC
|
COC=O)CNCcccccc6)))))))Ccncccc6OC
|
[C][O][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C]
|
c17ncccc13.c18ccccc1.C2(=O)C4.N456.CO2.C58.C67.O3C
| 0.249084
| 0.171525
| 0.145299
| 0.512516
| 0.000826
| 0.045737
| 0
| 0
| 0.000001
| 0
| 0.031782
| 0.107844
| 0.165496
| 0.035509
| 0.268328
| 0.020113
| 0.352246
| 0.006255
| 0.184
| 0.128788
| 0
| 0.224099
| -6.6
| -6.1
| -7.2
| -6.7
| -7.6
| 0.734215
|
Cc1ccc(C(=O)NC[C@@H](C)CNC[C@H](O)Cc2ccccc2)s1
|
CccccC=O)NC[C@@H]C)CNC[C@H]O)Ccccccc6)))))))))))))))s5
|
[C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1]
|
Cc1ccc7s1.c18ccccc1.C4[C@@H](C)C5.C6[C@H](O)C8.C37=O.N34.N56
| 0.359551
| 0.159731
| 0.139344
| 0.523257
| 0.007538
| 0.153391
| 0.01
| 0
| 0
| 0
| 0.048348
| 0.093518
| 0.246667
| 0.083157
| 0.321208
| 0.042899
| 0.368478
| 0.001702
| 0.186047
| 0.149254
| 0
| 0.002533
| -7.3
| -5.6
| -7.4
| -7
| -7.9
| 0.65401
|
C[C@H](NC(=O)N1CC[C@@H](O)[C@@H](F)C1)C1CCCCC1
|
C[C@H]NC=O)NCC[C@@H]O)[C@@H]F)C6))))))))CCCCCC6
|
[C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][F][C][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1]
|
N13CC[C@@H](O)[C@@H](F)C1.C15CCCCC1.C[C@H]45.C23=O.N24
| 0.151515
| 0.073576
| 0.033333
| 0.505169
| 0.001553
| 0.046202
| 0
| 0
| 0
| 0
| 0.138621
| 0.047341
| 0.168459
| 0.030803
| 0.00874
| 0.017102
| 0.341144
| 0.002448
| 0.061538
| 0.045113
| 0
| 0.002088
| -7.5
| -6.6
| -8.2
| -7.7
| -7.7
| 0.80828
|
CO[C@@H](C)[C@H](C)NC1CCN(Cc2ccc(F)cc2)CC1
|
CO[C@@H]C)[C@H]C)NCCCNCccccF)cc6)))))))CC6
|
[C][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C]
|
C16CCN5CC1.c17ccc(F)cc1.[C@H]3(C)[C@@H]4C.CO3.N46.C57
| 0.357724
| 0.129526
| 0.111111
| 0.516827
| 0.209436
| 0.000434
| 0.02
| 0
| 0
| 0
| 0.134119
| 0.105352
| 0.235294
| 0.000374
| 0.142689
| 0.016876
| 0.35876
| 0
| 0.180328
| 0.169355
| 0
| 0.000926
| -7.4
| -6.5
| -7.3
| -7.6
| -7.6
| 0.872941
|
C[C@@H]1[C@@H](NC(=O)[C@@H]2CCC2(C)C)CCN1CC1CC(F)(F)C1
|
C[C@@H][C@@H]NC=O)[C@@H]CCC4C)C)))))))CCN5CCCCF)F)C4
|
[C][C@@H1][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][C][N][Ring1][=C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1]
|
C[C@@H]1[C@@H]5CCN14.[C@@H]16CCC1(C)C.C17CC(F)(F)C1.C36=O.N35.C47
| 0.141844
| 0.25
| 0.04
| 0.504493
| 0.014644
| 0.001971
| 0.01
| 0
| 0
| 0
| 0.172835
| 0.054382
| 0.170692
| 0.001197
| 0.007578
| 0.02392
| 0.340122
| 0
| 0.082707
| 0.08209
| 0
| 0.000155
| -7.7
| -5.5
| -8.4
| -7.8
| -7.9
| 0.864836
|
C[C@@H]1CN(C(F)(F)c2cccc3c(Cl)ncnc23)CCC[C@@H]1O
|
C[C@@H]CNCF)F)ccccccCl)ncnc%106)))))))))))CCC[C@@H]7O
|
[C][C@@H1][C][N][Branch2][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Branch1][C][Cl][N][=C][N][=C][Ring1][O][Ring1][#Branch1][C][C][C][C@@H1][Ring2][Ring1][Branch1][O]
|
c15cccc2c(Cl)ncnc12.C[C@@H]1CN4CCC[C@@H]1O.C45(F)F
| 0.318182
| 0.345033
| 0.153846
| 0.527721
| 0.060897
| 0.036344
| 0.05
| 0
| 0.000033
| 0
| 0.104493
| 0.111723
| 0.241569
| 0.013837
| 0.297842
| 0.06349
| 0.375223
| 0.000017
| 0.137405
| 0.111111
| 0
| 0.224778
| -9.6
| -7.3
| -9.2
| -9.1
| -8.1
| 0.671368
|
CCN(C)C(=O)CN1C[C@H]2OCCN(C(=O)c3nnn(C)n3)[C@H]2C1
|
CCNC)C=O)CNC[C@H]OCCNC=O)cnnnC)n5))))))[C@H]6C9
|
[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C@H1][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C@H1][Ring1][=C][C][Ring1][P]
|
N17C[C@H]2OCCN5[C@H]2C1.c18nnn(C)n1.C4(=O)C7.N46C.C58=O.CC6
| 0.130719
| 0.328165
| 0.053435
| 0.521998
| 0.00354
| 0.478922
| 0.02
| 0
| 0
| 0.02
| 0.096976
| 0.09283
| 0.167033
| 0.654857
| 0.151454
| 0.00004
| 0.366574
| 0
| 0.142857
| 0.085106
| 0
| 0.004266
| -7.5
| -7.1
| -7.6
| -7.4
| -6.6
| 0.64024
|
COCCONC(=O)C(=O)NCCNS(=O)(=O)c1cccnc1
|
COCCONC=O)C=O)NCCNS=O)=O)ccccnc6
|
[C][O][C][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
|
S7(=O)(=O)c1cccnc1.O4NC(=O)C2=O.C3C4.C5C6.CO3.N25.N67
| 0.229391
| 0.007875
| 0.115702
| 0.525273
| 0.000698
| 0.425683
| 0.01
| 0
| 0.000096
| 0
| 0.019035
| 0.075804
| 0.118657
| 0.707107
| 0.120087
| 0.000034
| 0.371523
| 0
| 0.120301
| 0.086957
| 0
| 0.012726
| -6.3
| -5.4
| -6
| -6
| -7
| 0.271761
|
CC(C)(O)CC(=O)N1CC[C@@](C)(NC(=O)COC(C)(C)C)C1
|
CCC)O)CC=O)NCC[C@@]C)NC=O)COCC)C)C))))))C5
|
[C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C]
|
CC(C)(O)CC2=O.N12CC[C@]6(C)C1.C3(=O)C4.C5(C)(C)C.N36.O45
| 0.177778
| 0.005744
| 0.04065
| 0.508651
| 0.001252
| 0.370063
| 0.01
| 0
| 0
| 0
| 0.107976
| 0.058406
| 0.160643
| 0.354493
| 0.007409
| 0.006716
| 0.346405
| 0.000101
| 0.092308
| 0.117188
| 0
| 0.000006
| -7
| -5.6
| -7
| -6.1
| -7.2
| 0.795448
|
Cc1ccccc1[C@@H]1C(=O)NCCN1Cc1ccc(F)c(Cl)c1
|
Ccccccc6[C@@H]C=O)NCCN6CccccF)cCl)c6
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2]
|
[C@@H]14C(=O)NCCN12.c13ccc(F)c(Cl)c1.Cc1ccccc14.C23
| 0.26087
| 0.484544
| 0.20354
| 0.526841
| 0.157307
| 0.002361
| 0.07
| 0
| 0.000004
| 0.02
| 0.0598
| 0.152005
| 0.227414
| 0.00115
| 0.232945
| 0.044619
| 0.373893
| 0
| 0.239669
| 0.208
| 0
| 0.359366
| -8.8
| -7.4
| -9.7
| -8.5
| -8.5
| 0.933217
|
CN1CC[C@@H](C(=O)N2CCCO[C@H](CNC(=O)C3CCCC3)C2)C1
|
CNCC[C@@H]C=O)NCCCO[C@H]CNC=O)CCCCC5))))))))C7))))))))C5
|
[C][N][C][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][O][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][S][C][Ring2][Ring1][#Branch1]
|
N14CCCO[C@H]9C1.CN1CC[C@@H]7C1.C18CCCC1.C47=O.C58=O.C69.N56
| 0.087227
| 0.256307
| 0.029412
| 0.5107
| 0.002968
| 0.132463
| 0.01
| 0
| 0
| 0.01
| 0.088197
| 0.070063
| 0.165558
| 0.104824
| 0.008331
| 0.003917
| 0.349502
| 0.000004
| 0.1
| 0.054422
| 0
| 0.000001
| -8.6
| -6.7
| -8.7
| -7.8
| -8.1
| 0.826567
|
Cc1ccn2ncc(C(=O)Nc3cc4c(cc3Cl)OCO4)c2c1
|
CcccnnccC=O)Ncccccc6Cl)))OCO5)))))))))c5c9
|
[C][C][C][=C][N][N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][O][Ring1][Branch2][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1]
|
Cc1ccn2ncc7c2c1.c16cc2c(cc1Cl)OCO2.C57=O.N56
| 0.19244
| 0.144003
| 0.17094
| 0.586529
| 0.002117
| 0.176363
| 0.01
| 0
| 0.008652
| 0.02
| 0.030746
| 0.134633
| 0.097701
| 0.084299
| 0.085366
| 0.078665
| 0.464088
| 0.000645
| 0.135338
| 0.125926
| 0
| 0.048413
| -9.2
| -8
| -9.5
| -9.6
| -9.7
| 0.783317
|
CO[C@H](C(=O)OCC(=O)NCC(=O)O)[C@@H]1CCOC1
|
CO[C@H]C=O)OCC=O)NCC=O)O))))))))[C@@H]CCOC5
|
[C][O][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@@H1][C][C][O][C][Ring1][Branch1]
|
[C@H]47C2=O.[C@@H]17CCOC1.C5C3=O.C6C(=O)O.CO4.O25.N36
| 0.103704
| 0.006391
| 0.025
| 0.507345
| 0.001547
| 0.452793
| 0
| 0
| 0.00139
| 0
| 0.101816
| 0.054209
| 0.169828
| 0.635442
| 0.009018
| 0.000129
| 0.344432
| 0
| 0.062016
| 0.086614
| 0
| 0.001478
| -6
| -5.9
| -5.7
| -6.3
| -5.4
| 0.560146
|
Cc1nnsc1C(=O)N[C@H]1CCC[C@@H](C(C)C)C1
|
Ccnnsc5C=O)N[C@H]CCC[C@@H]CC)C))C6
|
[C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2]
|
[C@H]13CCC[C@@H]5C1.Cc1nnsc14.C24=O.C5(C)C.N23
| 0.211382
| 0.107551
| 0.052174
| 0.512109
| 0.004591
| 0.053188
| 0
| 0
| 0.000012
| 0
| 0.184302
| 0.063953
| 0.193732
| 0.03404
| 0.158775
| 0.035816
| 0.351631
| 0.001794
| 0.08871
| 0.088
| 0
| 0.019583
| -7.4
| -6.7
| -7.7
| -7.9
| -8.2
| 0.915873
|
C[C@H](O)CN[C@@H](CO)CNC(=O)c1ccnc(O)c1
|
C[C@H]O)CN[C@@H]CO))CNC=O)cccncO)c6
|
[C][C@H1][Branch1][C][O][C][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1]
|
c16ccnc(O)c1.[C@@H]4(C5)CO.C[C@H](O)C3.C26=O.N34.N25
| 0.462963
| 0.006131
| 0.088496
| 0.528613
| 0.00565
| 0.526408
| 0.02
| 0
| 0.000274
| 0.01
| 0.044699
| 0.065955
| 0.216015
| 0.673065
| 0.120958
| 0.000151
| 0.376571
| 0
| 0.087302
| 0.095238
| 0
| 0.020573
| -6.6
| -6.4
| -6.9
| -6.3
| -7.7
| 0.426781
|
CCS(=O)(=O)NCCCN[C@@H](C)C[C@@H]1CCCC(=O)N1
|
CCS=O)=O)NCCCN[C@@H]C)C[C@@H]CCCC=O)N6
|
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C@@H1][Branch1][C][C][C][C@@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1]
|
[C@@H]16CCCC(=O)N1.CCS5(=O)=O.C2CC3.[C@H]4(C)C6.N25.N34
| 0.181818
| 0.005792
| 0.058824
| 0.513732
| 0.001082
| 0.446555
| 0.03
| 0
| 0
| 0
| 0.127343
| 0.080828
| 0.144621
| 0.508403
| 0.007477
| 0.00218
| 0.354084
| 0.000001
| 0.102362
| 0.101563
| 0
| 0.000155
| -6
| -5.6
| -6.4
| -6.2
| -6.5
| 0.536574
|
O=C(NC[C@@H]1C[C@@H]1C1CCOCC1)[C@H]1CCN(C2CCCCC2)C1
|
O=CNC[C@@H]C[C@@H]3CCCOCC6)))))))))))[C@H]CCNCCCCCC6))))))C5
|
[O][=C][Branch1][S][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1][C@H1][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O]
|
[C@@H]17C[C@@H]1C1CCOCC1.[C@H]16CCN5C1.C15CCCCC1.O=C36.N34.C47
| 0.085627
| 0.06879
| 0.014286
| 0.50667
| 0.005294
| 0.009654
| 0.01
| 0
| 0
| 0
| 0.079453
| 0.041239
| 0.165138
| 0.005787
| 0.007842
| 0.026362
| 0.343413
| 0
| 0.054054
| 0.039735
| 0
| 0
| -8.5
| -6.6
| -8.7
| -8
| -7.9
| 0.840476
|
O=C(N[C@H]1C[C@H](NC(=O)[C@@H]2CC3CCC2CC3)C1)[C@@H]1CCOC1
|
O=CN[C@H]C[C@H]NC=O)[C@@H]CCCCC6CC6))))))))))C4)))))[C@@H]CCOC5
|
[O][=C][Branch2][Ring1][N][N][C@H1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][Ring1][#C][C@@H1][C][C][O][C][Ring1][Branch1]
|
[C@@H]19CC2CCC1CC2.[C@H]16C[C@H]7C1.[C@@H]18CCOC1.O=C48.C59=O.N46.N57
| 0.089744
| 0.004155
| 0.014815
| 0.507003
| 0.003825
| 0.203637
| 0
| 0
| 0
| 0.02
| 0.083995
| 0.037455
| 0.13986
| 0.154674
| 0.00735
| 0.012276
| 0.343915
| 0.002595
| 0.041379
| 0.041096
| 0
| 0.000089
| -7.9
| -7.2
| -8.2
| -7
| -7.7
| 0.826869
|
COCCCCNCCNC(=O)[C@@H]1CCS(=O)(=O)N1
|
COCCCCNCCNC=O)[C@@H]CCS=O)=O)N5
|
[C][O][C][C][C][C][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1]
|
[C@@H]17CCS(=O)(=O)N1.C3CCC4.C5C6.C27=O.CO3.N45.N26
| 0.151515
| 0.006363
| 0.024793
| 0.507796
| 0.001741
| 0.420402
| 0.01
| 0
| 0
| 0.01
| 0.071599
| 0.052232
| 0.123862
| 0.634468
| 0.006794
| 0.00013
| 0.345114
| 0
| 0.053435
| 0.077519
| 0
| 0.001146
| -5.7
| -4.8
| -4.7
| -5.6
| -6.1
| 0.464597
|
COC(OC)C(=O)NC(C)(C)CS(C)(=O)=O
|
COCOC))C=O)NCC)C)CSC)=O)=O
|
[C][O][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O]
|
C4(C)(C)CS(C)(=O)=O.C23C1=O.CO2.O3C.N14
| 0.177778
| 0.00004
| 0.067308
| 0.254737
| 0.00078
| 0.241499
| 0.02
| 0
| 0.000857
| 0.01
| 0.061538
| 0.040139
| 0.052582
| 0.427712
| 0.006377
| 0.000393
| 0.340491
| 0
| 0.077586
| 0.067797
| 0
| 0.000452
| -5.4
| -4.5
| -4.9
| -4.9
| -4.8
| 0.648039
|
NC(=O)[C@@H](OC(=O)c1cnc(-c2ccccc2)[nH]1)c1ccc(F)cc1
|
NC=O)[C@@H]OC=O)ccnc-cccccc6))))))[nH]5)))))))ccccF)cc6
|
[N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
c16ccc(F)cc1.c15cnc7[nH]1.c17ccccc1.NC(=O)[C@@H]46.C35=O.O34
| 0.183007
| 0.450835
| 0.224138
| 0.53962
| 0.00104
| 0.524605
| 0.26
| 0
| 0.00018
| 0.04
| 0.014358
| 0.113213
| 0.074667
| 0.550112
| 0.089887
| 0.053934
| 0.393204
| 0.01345
| 0.164179
| 0.121429
| 0
| 0.25405
| -9.1
| -7.3
| -6.8
| -8.7
| -8.9
| 0.698132
|
CN(C)c1ccc(CNS(=O)(=O)c2cn(C)c(=O)nc2O)cn1
|
CNC)ccccCNS=O)=O)ccnC)c=O)nc6O))))))))))cn6
|
[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][O][C][=N][Ring2][Ring1][Ring2]
|
S4(=O)(=O)c1cn(C)c(=O)nc1O.c15ccc6cn1.CN5C.C36.N34
| 0.269663
| 0.137325
| 0.166667
| 0.566474
| 0.000441
| 0.460025
| 0.03
| 0
| 0.000374
| 0
| 0.056969
| 0.127046
| 0.103474
| 0.746265
| 0.285133
| 0.000432
| 0.433782
| 0
| 0.204918
| 0.174603
| 0
| 0.048706
| -7.8
| -7.5
| -8.2
| -7.8
| -7.6
| 0.748499
|
CC(C)O[C@@H](C(=O)NCCC(=O)OC(C)(C)C)c1ccccc1
|
CCC)O[C@@H]C=O)NCCC=O)OCC)C)C))))))))cccccc6
|
[C][C][Branch1][C][C][O][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
c18ccccc1.[C@@H]58C3=O.C7CC2=O.C6(C)(C)C.CC4C.O45.N37.O26
| 0.325581
| 0.008367
| 0.099174
| 0.510157
| 0.000433
| 0.17212
| 0
| 0
| 0
| 0.02
| 0.064062
| 0.087725
| 0.198582
| 0.091033
| 0.136042
| 0.061493
| 0.348681
| 0.000207
| 0.148438
| 0.121212
| 0
| 0.000571
| -7.5
| -6.1
| -7.3
| -6.9
| -7.6
| 0.784163
|
Cc1cc(CN2C[C@H](CNC(=O)c3csnn3)[C@@H](O)C2)nn1C
|
CcccCNC[C@H]CNC=O)ccsnn5))))))))[C@@H]O)C5))))))nn5C
|
[C][C][=C][C][Branch2][Ring1][O][C][N][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C@@H1][Branch1][C][O][C][Ring1][#C][=N][N][Ring2][Ring1][Branch1][C]
|
Cc1cc8nn1C.N15C[C@H]9[C@@H](O)C1.c17csnn1.C47=O.C58.C69.N46
| 0.243728
| 0.330719
| 0.096774
| 0.526083
| 0.003712
| 0.496498
| 0.01
| 0
| 0.000002
| 0.01
| 0.0923
| 0.099258
| 0.180523
| 0.693025
| 0.338754
| 0.000934
| 0.372748
| 0
| 0.136364
| 0.118519
| 0
| 0.040017
| -8.1
| -7
| -7.6
| -7.9
| -8.7
| 0.785142
|
C[C@H](NC(=O)COC(=O)C[C@H]1CCOC1)C(=O)N(C)C
|
C[C@H]NC=O)COC=O)C[C@H]CCOC5)))))))))))C=O)NC)C
|
[C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C]
|
C[C@H]6C4=O.[C@H]17CCOC1.C3(=O)C5.C2(=O)C7.N4(C)C.N36.O25
| 0.149813
| 0.006336
| 0.02459
| 0.508264
| 0.000702
| 0.451889
| 0.01
| 0
| 0.000001
| 0
| 0.129076
| 0.05867
| 0.149306
| 0.469257
| 0.009158
| 0.000559
| 0.345821
| 0
| 0.103175
| 0.09375
| 0
| 0.007092
| -6.4
| -5.5
| -6.4
| -6.5
| -6.6
| 0.66846
|
CC(=O)NCC(=O)N1CC(O)(CNC(=O)[C@@H]2CCN(C(C)=O)C2)C1
|
CC=O)NCC=O)NCCO)CNC=O)[C@@H]CCNCC)=O))C5))))))))C4
|
[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][C][Ring1][P]
|
N14CC%10(O)C1.[C@@H]19CCN6C1.C7C4=O.CC3=O.C59=O.C6(C)=O.N37.C8%10.N58
| 0.14966
| 0.107011
| 0.030534
| 0.510961
| 0.001256
| 0.49413
| 0
| 0
| 0
| 0
| 0.100419
| 0.06324
| 0.159387
| 0.602277
| 0.0083
| 0.000012
| 0.349896
| 0
| 0.095588
| 0.079137
| 0
| 0.003277
| -8
| -7
| -7.9
| -7.3
| -7.8
| 0.519096
|
C[C@H](CNC(=O)CCc1ccoc1)NC(=O)CO[C@@H]1CCOC1
|
C[C@H]CNC=O)CCcccoc5))))))))))NC=O)CO[C@@H]CCOC5
|
[C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][C][=C][O][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C@@H1][C][C][O][C][Ring1][Branch1]
|
C2(=O)CC8.c18ccoc1.[C@@H]15CCOC1.C[C@@H]6C7.C3(=O)C4.N27.N36.O45
| 0.19244
| 0.1396
| 0.062016
| 0.52046
| 0.001862
| 0.512917
| 0.04
| 0
| 0
| 0
| 0.091954
| 0.083614
| 0.191894
| 0.612004
| 0.147619
| 0.003937
| 0.364251
| 0.00005
| 0.094203
| 0.117647
| 0
| 0.006117
| -7.5
| -6
| -7
| -6.6
| -6.9
| 0.695591
|
C[S@@+]([O-])c1ccc(C(=O)NCc2cccc(C#N)c2)cc1
|
C[S@@+][O-])ccccC=O)NCcccccC#N))c6)))))))))cc6
|
[C][S@@+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C]
|
C[S@@+]([O-])c1ccc5cc1.c16cccc(C#N)c1.C35=O.N34.C46
| 0.298039
| 0.134331
| 0.192661
| 0.52639
| 0.004347
| 0.400709
| 0.04
| 0
| 0.00435
| 0.01
| 0.020141
| 0.09359
| 0.135314
| 0.293085
| 0.219971
| 0.029663
| 0.373211
| 0.211497
| 0.16129
| 0.124031
| 0
| 0.127017
| -8.3
| -7.3
| -8.1
| -7.9
| -8.5
| 0.879347
|
COc1cc(C#N)ccc1OCC(=O)N[C@H]1C=C[C@H](CO)C1
|
COcccC#N))ccc6OCC=O)N[C@H]C=C[C@H]CO))C5
|
[C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C@H1][C][=C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1]
|
c14cc(C#N)ccc15.[C@H]16C=C[C@H]7C1.C3C2=O.CO4.O35.N26.C7O
| 0.306513
| 0.146383
| 0.108333
| 0.522277
| 0.000358
| 0.534969
| 0.01
| 0
| 0.000033
| 0
| 0.064062
| 0.099245
| 0.241497
| 0.676474
| 0.121084
| 0.007087
| 0.366996
| 0.003133
| 0.122137
| 0.138462
| 0
| 0.201685
| -7.1
| -6.1
| -7.8
| -7.1
| -7.2
| 0.7649
|
CCc1ccccc1CN1C[C@@H](NC(=O)[C@H]2CC2(F)F)C(C)(C)C1
|
CCcccccc6CNC[C@@H]NC=O)[C@H]CC3F)F))))))CC)C)C5
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C]
|
N14C[C@@H]5C(C)(C)C1.c17ccccc18.[C@H]16CC1(F)F.C36=O.CC7.C48.N35
| 0.333333
| 0.428174
| 0.105691
| 0.513531
| 0.063635
| 0.002212
| 0.01
| 0
| 0
| 0.02
| 0.122187
| 0.109691
| 0.258567
| 0.001253
| 0.134331
| 0.03097
| 0.35378
| 0
| 0.181102
| 0.143939
| 0
| 0.002221
| -8.7
| -6.9
| -9.3
| -8.2
| -8
| 0.895267
|
C#CCNCc1nnc2n1CC[C@@H](NC(=O)[C@H]1CCNC(=O)C1)CC2
|
C#CCNCcnncn5CC[C@@H]NC=O)[C@H]CCNC=O)C6))))))))CC7
|
[C][#C][C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][P]
|
c18nnc2n1CC[C@@H]6CC2.[C@H]17CCNC(=O)C1.C#CC4.C37=O.N45.C58.N36
| 0.152381
| 0.28233
| 0.051471
| 0.524855
| 0.005448
| 0.48339
| 0.07
| 0
| 0
| 0.03
| 0.085352
| 0.081842
| 0.14245
| 0.650059
| 0.135128
| 0.000379
| 0.370892
| 0
| 0.090278
| 0.089655
| 0
| 0.005981
| -8
| -6.8
| -8.5
| -7.6
| -7.8
| 0.486674
|
CCN(c1ccccc1N)c1ccccc1C(=O)O
|
CCNcccccc6N)))))))cccccc6C=O)O
|
[C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
c13ccccc1N.c14ccccc15.N234.C5(=O)O.CC2
| 0.203922
| 0.161474
| 0.180952
| 0.516748
| 0.002455
| 0.239897
| 0.03
| 0
| 0.002809
| 0
| 0.030812
| 0.10334
| 0.125
| 0.104661
| 0.262613
| 0.07043
| 0.358642
| 0.002935
| 0.2
| 0.130081
| 0
| 0.127557
| -7
| -5.9
| -7.2
| -7
| -6.8
| 0.824678
|
Cc1cccn2cc(CN3CC[C@H](C)[C@@H](n4ccnc4)C3)nc12
|
CccccnccCNCC[C@H]C)[C@@H]nccnc5)))))C6)))))))nc95
|
[C][C][=C][C][=C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C]
|
Cc1cccn2cc6nc12.N15CC[C@H](C)[C@@H]7C1.n17ccnc1.C56
| 0.255319
| 0.120725
| 0.121951
| 0.533422
| 0.028658
| 0.007088
| 0.05
| 0
| 0
| 0
| 0.096976
| 0.113002
| 0.252598
| 0.003956
| 0.108268
| 0.029136
| 0.383838
| 0.000004
| 0.169231
| 0.108696
| 0
| 0.032586
| -9.1
| -7.2
| -6.3
| -8
| -7.7
| 0.746473
|
COc1cc(CO)cc(Nc2cc(F)c(F)c(F)c2)c1
|
COcccCO))ccNcccF)cF)cF)c6)))))))c6
|
[C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][=C][Ring2][Ring1][C]
|
c15cc(F)c(F)c(F)c1.c13cc4cc6c1.CO3.C6O.N45
| 0.273092
| 0.126715
| 0.145455
| 0.537826
| 0.014661
| 0.00941
| 0
| 0.00002
| 0.086024
| 0.02
| 0.02439
| 0.084855
| 0.13
| 0.004944
| 0.203279
| 0.02919
| 0.390493
| 0.000001
| 0.111111
| 0.137097
| 0
| 0.008511
| -7.8
| -7.2
| -8
| -7.8
| -8.6
| 0.845485
|
C[C@H](C(=O)N[C@@H](C)CN[C@@H]1CCCN(C)C1=O)c1ccccc1
|
C[C@H]C=O)N[C@@H]C)CN[C@@H]CCCNC)C6=O))))))))))))cccccc6
|
[C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
[C@@H]15CCCN(C)C1=O.c16ccccc1.C[C@@H]6C2=O.[C@H]3(C)C4.N23.N45
| 0.376471
| 0.153895
| 0.106557
| 0.511256
| 0.001388
| 0.150936
| 0.01
| 0
| 0
| 0.01
| 0.134146
| 0.131968
| 0.223301
| 0.107905
| 0.148886
| 0.010864
| 0.350343
| 0.001694
| 0.201613
| 0.136364
| 0
| 0.000907
| -7.9
| -6.8
| -8.2
| -8.2
| -8.6
| 0.835828
|
C=CC[C@H](C)NC(=O)NCCN1c2ccccc2C[C@H]1C
|
C=CC[C@H]C)NC=O)NCCNcccccc6C[C@H]9C
|
[C][=C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C]
|
N17c2ccccc2C[C@H]1C.C=CC[C@@H]5C.C34=O.C6C7.N35.N46
| 0.31746
| 0.157205
| 0.092437
| 0.506491
| 0.008505
| 0.016967
| 0
| 0
| 0
| 0
| 0.08642
| 0.096394
| 0.222802
| 0.010709
| 0.127803
| 0.027751
| 0.343142
| 0.00005
| 0.170732
| 0.115385
| 0
| 0.00894
| -7.4
| -6.2
| -8
| -7
| -7.3
| 0.790168
|
CCOC1CC2(C1)C[C@@H]2NC(=O)C[C@H]1CCc2ccccc2C1
|
CCOCCCC4)C[C@@H]3NC=O)C[C@H]CCcccccc6C%10
|
[C][C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
|
[C@H]17CCc2ccccc2C1.C15CC2(C1)C[C@@H]26.C3(=O)C7.CC4.O45.N36
| 0.29304
| 0.156864
| 0.07874
| 0.508853
| 0.009559
| 0.007051
| 0.03
| 0
| 0
| 0
| 0.10401
| 0.106609
| 0.26936
| 0.003215
| 0.147619
| 0.041115
| 0.346711
| 0
| 0.152672
| 0.134328
| 0
| 0.000686
| -9.1
| -6.7
| -8.4
| -8.9
| -9.1
| 0.905952
|
CCc1nnc(CNC(=O)[C@H](C)[C@H](O)CC)s1
|
CCcnncCNC=O)[C@H]C)[C@H]O)CC)))))))s5
|
[C][C][C][=N][N][=C][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C][S][Ring1][#C]
|
C2(=O)[C@H](C)[C@H](O)CC.c14nnc5s1.CC4.C35.N23
| 0.284444
| 0.006022
| 0.044643
| 0.524074
| 0.00354
| 0.296311
| 0
| 0
| 0.000898
| 0
| 0.078811
| 0.045502
| 0.146435
| 0.30023
| 0.146421
| 0.006299
| 0.369711
| 0.009835
| 0.07377
| 0.081967
| 0
| 0.008098
| -6.5
| -5.8
| -6.6
| -6.1
| -6.5
| 0.800629
|
CCC(CO)(CO)NC(=O)Nc1ccc2c(c1)C(=O)NC2=O
|
CCCCO))CO))NC=O)Ncccccc6)C=O)NC5=O
|
[C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O]
|
c16ccc2c(c1)C(=O)NC2=O.CCC5(CO)CO.C34=O.N35.N46
| 0.395062
| 0.156526
| 0.12931
| 0.525153
| 0.001549
| 0.514203
| 0.14
| 0
| 0.00038
| 0.01
| 0.032891
| 0.116853
| 0.163137
| 0.680375
| 0.116821
| 0.00098
| 0.371342
| 0
| 0.141732
| 0.15873
| 0
| 0.068944
| -8.2
| -6.4
| -8.1
| -8.5
| -8.2
| 0.482338
|
COc1cc(CC(=O)NCC2CC(N[C@@H](C)C(N)=O)C2)ccn1
|
COcccCC=O)NCCCCN[C@@H]C)CN)=O))))C4))))))))ccn6
|
[C][O][C][=C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][N][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Branch1]
|
c14cc9ccn1.C18CC7C1.[C@H]6(C)C(N)=O.C9C3=O.CO4.N35.C58.N67
| 0.266667
| 0.150186
| 0.098361
| 0.527876
| 0.004584
| 0.529447
| 0.11
| 0
| 0
| 0.05
| 0.094498
| 0.088409
| 0.206151
| 0.723315
| 0.154088
| 0.001376
| 0.375457
| 0
| 0.112782
| 0.128788
| 0
| 0.012424
| -7.5
| -6.1
| -8.1
| -7.5
| -7.4
| 0.62453
|
CN1CCOC[C@@H]1C(=O)NCCNCC(=O)NCC1CCC1
|
CNCCOC[C@@H]6C=O)NCCNCC=O)NCCCCC4
|
[C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2]
|
CN1CCOC[C@@H]18.C6C3=O.C19CCC1.C28=O.C4C5.N24.N56.N37.C79
| 0.137457
| 0.113082
| 0.031008
| 0.510199
| 0.003242
| 0.427641
| 0
| 0
| 0
| 0
| 0.089622
| 0.067562
| 0.147034
| 0.460628
| 0.008375
| 0.000179
| 0.348745
| 0
| 0.088889
| 0.064748
| 0
| 0.000078
| -6.1
| -5
| -6.7
| -6.5
| -7
| 0.497759
|
C=C(C)CCC(=O)N[C@@H]1CN([C@H](C)c2ccccc2F)C[C@@H]1O
|
C=CC)CCC=O)N[C@@H]CN[C@H]C)cccccc6F))))))))C[C@@H]5O
|
[C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C@@H1][Ring1][=C][O]
|
C=C(C)CCC3=O.[C@@H]15CN4C[C@@H]1O.c16ccccc1F.[C@H]46C.N35
| 0.341085
| 0.15454
| 0.098361
| 0.512284
| 0.015206
| 0.055379
| 0.01
| 0
| 0
| 0.02
| 0.105753
| 0.09761
| 0.27529
| 0.033965
| 0.140229
| 0.030224
| 0.351896
| 0.001229
| 0.15625
| 0.128788
| 0
| 0.007823
| -8.1
| -6.8
| -8.7
| -7.5
| -8
| 0.79155
|
CN(CC(=O)NC(N)=O)[C@@H]1CCN(C(=O)[C@H]2CCCCO2)C1
|
CNCC=O)NCN)=O)))))[C@@H]CCNC=O)[C@H]CCCCO6)))))))C5
|
[C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][=N]
|
[C@@H]17CCN5C1.[C@H]18CCCCO1.C6C3=O.CN67.C4(N)=O.C58=O.N34
| 0.094276
| 0.102825
| 0.03937
| 0.509134
| 0.001354
| 0.520436
| 0.03
| 0
| 0
| 0
| 0.090709
| 0.059425
| 0.19376
| 0.653419
| 0.008853
| 0.00038
| 0.347136
| 0
| 0.089552
| 0.057554
| 0
| 0.003417
| -7.8
| -6.9
| -8.4
| -7.8
| -8.3
| 0.712826
|
CN(C[C@@H]1OCCc2ccccc21)C(=O)N[C@@H]1C[C@H]2OCCC[C@H]12
|
CNC[C@@H]OCCcccccc6%10)))))))))))C=O)N[C@@H]C[C@H]OCCC[C@H]86
|
[C][N][Branch1][S][C][C@@H1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][C@H1][O][C][C][C][C@H1][Ring1][Branch2][Ring1][=Branch1]
|
C5[C@@H]1OCCc2ccccc21.[C@@H]16C[C@H]2OCCC[C@H]12.CN35.C34=O.N46
| 0.280702
| 0.145989
| 0.076336
| 0.51462
| 0.004691
| 0.045074
| 0.04
| 0
| 0
| 0.01
| 0.093761
| 0.092474
| 0.306699
| 0.025807
| 0.136213
| 0.028723
| 0.355426
| 0.000256
| 0.156716
| 0.114286
| 0
| 0.002025
| -9.3
| -6.8
| -9.4
| -8.9
| -8.6
| 0.926358
|
COc1ccc(C(=O)NCC2(O)CN(C(=O)[C@H]3CCCO3)C2)cn1
|
COccccC=O)NCCO)CNC=O)[C@H]CCCO5))))))C4)))))))cn6
|
[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][N][C][=N][Ring2][Ring1][=Branch1]
|
c16ccc9cn1.C1%10(O)CN5C1.[C@H]18CCCO1.C49=O.C58=O.CO6.N47.C7%10
| 0.255319
| 0.377964
| 0.095238
| 0.53214
| 0.003508
| 0.567406
| 0.01
| 0
| 0
| 0.01
| 0.090202
| 0.096425
| 0.24739
| 0.703369
| 0.151454
| 0.00069
| 0.3819
| 0
| 0.117647
| 0.133333
| 0
| 0.055548
| -8.3
| -7.2
| -8.2
| -7.7
| -7.9
| 0.757366
|
Cc1noc(C)c1CC(=O)NCC1CN(C(=O)[C@@H]2CCCC2(C)C)C1
|
CcnocC)c5CC=O)NCCCNC=O)[C@@H]CCCC5C)C)))))))C4
|
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][Ring1][=N]
|
Cc1noc(C)c18.[C@@H]16CCCC1(C)C.C17CN4C1.C8C3=O.C46=O.N35.C57
| 0.204082
| 0.35218
| 0.069231
| 0.526334
| 0.00177
| 0.368074
| 0.02
| 0
| 0
| 0.02
| 0.131342
| 0.083051
| 0.184848
| 0.254435
| 0.159523
| 0.033988
| 0.373128
| 0.002189
| 0.108696
| 0.149254
| 0
| 0.000026
| -8.3
| -6.7
| -9.1
| -7.9
| -9.3
| 0.88618
|
Cc1ccc([C@@H](O)[C@H](C)NC2CCN(C(=O)OCC(C)C)CC2)cc1
|
Ccccc[C@@H]O)[C@H]C)NCCCNC=O)OCCC)C)))))CC6)))))))))cc6
|
[C][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2]
|
Cc1ccc8cc1.C17CCN4CC1.[C@H]8(O)[C@@H]6C.C5C(C)C.C34=O.N67.O35
| 0.434109
| 0.142292
| 0.147541
| 0.518965
| 0.003281
| 0.164908
| 0.01
| 0
| 0
| 0
| 0.131832
| 0.107355
| 0.270485
| 0.057654
| 0.158846
| 0.084503
| 0.361992
| 0
| 0.166667
| 0.165414
| 0
| 0
| -8.5
| -6.8
| -8.4
| -7.9
| -8.5
| 0.828234
|
CC(C)N(C)c1ccccc1NC(=O)[C@@H]1C[C@H](C)CC(=O)N1
|
CCC)NC)cccccc6NC=O)[C@@H]C[C@H]C)CC=O)N6
|
[C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch2]
|
[C@@H]16C[C@H](C)CC(=O)N1.c14ccccc15.CC3C.N34C.C26=O.N25
| 0.294574
| 0.160904
| 0.10084
| 0.513292
| 0.000257
| 0.135401
| 0.02
| 0
| 0
| 0.01
| 0.147147
| 0.122988
| 0.208835
| 0.094467
| 0.132289
| 0.03168
| 0.353418
| 0.008411
| 0.178862
| 0.15873
| 0
| 0.008153
| -8.3
| -6.5
| -8.5
| -7.8
| -7.2
| 0.897547
|
Cc1ncc(C(=O)N2CC[C@H](NCC[C@@H]3CCOC3)[C@@H]2C)[nH]1
|
CcnccC=O)NCC[C@H]NCC[C@@H]CCOC5))))))))[C@@H]5C)))))))[nH]5
|
[C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][N][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C@@H1][Ring1][=N][C][NH1][Ring2][Ring1][Branch1]
|
N14CC[C@H]6[C@@H]1C.Cc1ncc7[nH]1.[C@@H]18CCOC1.C47=O.C5C8.N56
| 0.198582
| 0.319941
| 0.063492
| 0.515333
| 0.00717
| 0.282093
| 0.05
| 0
| 0
| 0.02
| 0.121349
| 0.088409
| 0.241497
| 0.212346
| 0.149532
| 0.009777
| 0.356503
| 0.005136
| 0.104478
| 0.103704
| 0
| 0.001926
| -7.3
| -6.4
| -7.5
| -7
| -7
| 0.861029
|
Cc1cccnc1[C@H](NC(=O)N1CC[C@@H](CCN)C1)C(C)C
|
Cccccnc6[C@H]NC=O)NCC[C@@H]CCN)))C5)))))))CC)C
|
[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring2][C][C][N][C][Ring1][Branch2][C][Branch1][C][C][C]
|
Cc1cccnc15.N13CC[C@@H]6C1.[C@H]45C(C)C.C23=O.C6CN.N24
| 0.310078
| 0.151454
| 0.1
| 0.515863
| 0.006767
| 0.322893
| 0.09
| 0
| 0
| 0.01
| 0.131928
| 0.092833
| 0.203883
| 0.189063
| 0.14618
| 0.042908
| 0.357304
| 0.003494
| 0.140625
| 0.122137
| 0
| 0.000251
| -7.6
| -6.8
| -7.4
| -6.8
| -6.6
| 0.877557
|
CCOC(=O)C[C@@H](OCCN(C)C)C(=O)OCC
|
CCOC=O)C[C@@H]OCCNC)C)))))C=O)OCC
|
[C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C]
|
C1(=O)C[C@@H]4C2=O.C5C7.N7(C)C.CC3.O13.O45.O26.C6C
| 0.142857
| 0.000055
| 0.025862
| 0.504325
| 0.001501
| 0.142618
| 0.02
| 0
| 0
| 0.03
| 0.054795
| 0.038796
| 0.155556
| 0.147568
| 0.008478
| 0.00208
| 0.339869
| 0.00001
| 0.081301
| 0.072
| 0
| 0.002055
| -5.2
| -4.8
| -5.2
| -5
| -4.6
| 0.561453
|
O=C(c1ccccc1)c1nc(-c2ccc(F)cc2F)no1
|
O=Ccccccc6))))))cnc-ccccF)cc6F)))))))no5
|
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][O][Ring1][=N]
|
c15ccc(F)cc1F.c14ccccc1.c13nc5no1.O=C34
| 0.172043
| 0.401269
| 0.212963
| 0.548751
| 0.000676
| 0.06948
| 0.06
| 0.000136
| 0.068051
| 0.03
| 0
| 0.121382
| 0.045455
| 0.035421
| 0.05632
| 0.054528
| 0.407002
| 0.000052
| 0.198347
| 0.123077
| 0
| 0.000569
| -8.8
| -7.9
| -8.7
| -8.3
| -9.3
| 0.693463
|
Cc1noc(CCCNC(=O)N2CCCc3sccc3C2)n1
|
CcnocCCCNC=O)NCCCcsccc5C%10)))))))))))))))n5
|
[C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1]
|
N15CCCc2sccc2C1.Cc1noc7n1.C7CC6.C45=O.N46
| 0.212766
| 0.345033
| 0.097561
| 0.541857
| 0.012417
| 0.287615
| 0.01
| 0
| 0.000003
| 0.01
| 0.055674
| 0.103513
| 0.162999
| 0.191883
| 0.340151
| 0.04331
| 0.396583
| 0.068756
| 0.137405
| 0.12782
| 0
| 0.09763
| -8.5
| -6.8
| -8.6
| -7.3
| -7.5
| 0.878837
|
CC[C@H](C)CCNC(=O)CCOc1ccc(F)cc1
|
CC[C@H]C)CCNC=O)CCOccccF)cc6
|
[C][C][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
c14ccc(F)cc1.CC[C@H](C)CC5.C2(=O)CC3.N25.O34
| 0.3
| 0.00781
| 0.117117
| 0.515459
| 0.000134
| 0.006339
| 0.02
| 0
| 0
| 0
| 0.051282
| 0.085009
| 0.25641
| 0.003457
| 0.131242
| 0.040681
| 0.356694
| 0.000001
| 0.121951
| 0.177966
| 0
| 0.041744
| -6.4
| -5.7
| -6.3
| -6.5
| -7.3
| 0.785456
|
CC[C@@H](CC(F)(F)F)NC(=O)N(C)[C@H](CC)CO
|
CC[C@@H]CCF)F)F)))NC=O)NC)[C@H]CC))CO
|
[C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][Ring1][C][C][C][O]
|
CC[C@H]3CC(F)(F)F.[C@@H]4(CC)CO.C12=O.N24C.N13
| 0.202532
| 0.000039
| 0.083333
| 0.50859
| 0.002478
| 0.039792
| 0
| 0
| 0.000035
| 0.01
| 0.063436
| 0.026769
| 0.088417
| 0.03068
| 0.007024
| 0.010454
| 0.346314
| 0.007001
| 0.065041
| 0.056
| 0
| 0.004619
| -5.8
| -5.2
| -6
| -5.9
| -6.8
| 0.77654
|
CC[C@@H](OC)C(=O)N[C@H](C)CN(C)C(=O)c1ccn(C)c(=O)c1
|
CC[C@@H]OC))C=O)N[C@H]C)CNC)C=O)cccnC)c=O)c6
|
[C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2]
|
c17ccn(C)c(=O)c1.CC[C@@H]4C2=O.[C@@H]5(C)C6.N36C.C37=O.O4C.N25
| 0.272727
| 0.00754
| 0.090909
| 0.516593
| 0.000277
| 0.427677
| 0.01
| 0
| 0
| 0.02
| 0.06482
| 0.098356
| 0.177986
| 0.445005
| 0.150849
| 0.002403
| 0.358408
| 0.000008
| 0.140625
| 0.122137
| 0
| 0.004399
| -7
| -5.5
| -5.4
| -6.7
| -6.4
| 0.786848
|
CCC[C@@H](CC(C)C)C(=O)NCCc1ccon1
|
CCC[C@@H]CCC)C)))C=O)NCCcccon5
|
[C][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][O][N][=Ring1][Branch1]
|
CCC[C@@H](CC(C)C)C2=O.c14ccon1.C3C4.N23
| 0.270042
| 0.006703
| 0.061404
| 0.514231
| 0.002973
| 0.059146
| 0
| 0
| 0
| 0
| 0.074522
| 0.063651
| 0.168067
| 0.037392
| 0.148735
| 0.038486
| 0.354839
| 0.000805
| 0.08
| 0.088
| 0
| 0.007928
| -6.3
| -5.8
| -6.3
| -6.1
| -6.7
| 0.77368
|
CCc1ccoc1C(=O)N[C@H](C)CNc1nc2c(F)cccc2o1
|
CCcccoc5C=O)N[C@H]C)CNcnccF)cccc6o9
|
[C][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2]
|
c16nc2c(F)cccc2o1.c18ccoc17.[C@@H]4(C)C5.C37=O.CC8.N34.N56
| 0.286738
| 0.411527
| 0.14876
| 0.554207
| 0.001675
| 0.420207
| 0.01
| 0
| 0.000007
| 0
| 0.043011
| 0.109212
| 0.152466
| 0.23579
| 0.107844
| 0.11917
| 0.415246
| 0.001089
| 0.150376
| 0.140741
| 0
| 0.334542
| -8.5
| -7.2
| -8.2
| -8.2
| -7.9
| 0.723851
|
Cc1cc(C)c(C(=O)NC[C@@H]2CCCSC2)cc1C=O
|
CcccC)cC=O)NC[C@@H]CCCSC6)))))))))cc6C=O
|
[C][C][=C][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][S][C][Ring1][=Branch1][C][=C][Ring1][P][C][=O]
|
Cc1cc(C)c5cc1C=O.[C@@H]16CCCSC1.C35=O.N34.C46
| 0.289157
| 0.131163
| 0.094828
| 0.532346
| 0.004086
| 0.024339
| 0.03
| 0
| 0.000001
| 0.01
| 0.10309
| 0.090162
| 0.212202
| 0.011171
| 0.13463
| 0.0453
| 0.382212
| 0.000055
| 0.146341
| 0.136
| 0
| 0.081383
| -8.6
| -7.1
| -8.3
| -8.1
| -8.5
| 0.867502
|
Cc1cc(C(=O)N(C)C[C@H](C)NC(=O)[C@@H]2CCN(C)C2)ns1
|
CcccC=O)NC)C[C@H]C)NC=O)[C@@H]CCNC)C5)))))))))))ns5
|
[C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=N][S][Ring2][Ring1][Branch1]
|
Cc1cc7ns1.[C@@H]18CCN(C)C1.C5[C@@H]6C.C37=O.N35C.C48=O.N46
| 0.222222
| 0.128995
| 0.082645
| 0.525659
| 0.005311
| 0.183151
| 0.01
| 0
| 0
| 0.01
| 0.126582
| 0.093551
| 0.149206
| 0.159675
| 0.151521
| 0.005064
| 0.372107
| 0.001162
| 0.16
| 0.114504
| 0
| 0.009193
| -6.9
| -5.6
| -7.2
| -6.9
| -6.8
| 0.876756
|
CC(C)[C@@H](C(=O)O)C(=O)Nc1nnc(C2CC2)n1C
|
CCC)[C@@H]C=O)O))C=O)NcnncCCC3)))n5C
|
[C][C][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C]
|
CC(C)[C@H](C3=O)C(=O)O.c14nnc5n1C.C15CC1.N34
| 0.174603
| 0.118836
| 0.061404
| 0.522624
| 0.001856
| 0.432287
| 0.03
| 0
| 0.0011
| 0
| 0.151749
| 0.071485
| 0.113695
| 0.668583
| 0.168584
| 0.005594
| 0.367521
| 0.000868
| 0.08871
| 0.088
| 0
| 0.018766
| -7
| -5.8
| -5.9
| -7.2
| -7.2
| 0.774418
|
C=CCN[C@H](C)[C@H]1CN(C(=O)CN2CCNC(=O)C2)CCO1
|
C=CCN[C@H]C)[C@H]CNC=O)CNCCNC=O)C6))))))))CCO6
|
[C][=C][C][N][C@H1][Branch1][C][C][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][O][Ring1][S]
|
[C@H]17CN3CCO1.N16CCNC(=O)C1.C3(=O)C6.C=CC4.[C@H]57C.N45
| 0.152778
| 0.102426
| 0.039063
| 0.508001
| 0.003191
| 0.326182
| 0.03
| 0
| 0
| 0.02
| 0.089622
| 0.085525
| 0.170281
| 0.285958
| 0.007012
| 0.000127
| 0.345424
| 0
| 0.122137
| 0.088235
| 0
| 0.000927
| -7.4
| -6.4
| -7
| -7.7
| -7.5
| 0.603647
|
CCCC(=O)NCC1CN(C(=O)[C@H]2CCNC(=O)C2)C1
|
CCCC=O)NCCCNC=O)[C@H]CCNC=O)C6)))))))C4
|
[C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][=N]
|
[C@H]16CCNC(=O)C1.CCCC3=O.C17CN4C1.C46=O.N35.C57
| 0.115942
| 0.126715
| 0.041322
| 0.507287
| 0.000953
| 0.392479
| 0.04
| 0
| 0
| 0.01
| 0.110838
| 0.090097
| 0.142361
| 0.343333
| 0.008655
| 0.000994
| 0.344344
| 0
| 0.085271
| 0.084615
| 0
| 0.011453
| -7.4
| -6.3
| -7.8
| -7.4
| -7.6
| 0.737674
|
CCn1nccc1CNC(=O)NC1C[C@@H](C)O[C@H](C)C1
|
CCnnccc5CNC=O)NCC[C@@H]C)O[C@H]C)C6
|
[C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2]
|
C15C[C@@H](C)O[C@H](C)C1.n16nccc17.C23=O.CC6.C47.N24.N35
| 0.214559
| 0.126182
| 0.067227
| 0.520357
| 0.006064
| 0.202471
| 0.04
| 0
| 0
| 0
| 0.117698
| 0.079623
| 0.153453
| 0.176137
| 0.144622
| 0.01276
| 0.364096
| 0.030611
| 0.101563
| 0.109375
| 0
| 0.007906
| -7.2
| -7.3
| -7.1
| -7.3
| -6.9
| 0.881051
|
CCCN(C(=O)NCCNS(=O)(=O)NC(C)C)[C@@H]1CCNC1
|
CCCNC=O)NCCNS=O)=O)NCC)C)))))))))[C@@H]CCNC5
|
[C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C@@H1][C][C][N][C][Ring1][Branch1]
|
N6S(=O)(=O)N7.[C@@H]18CCNC1.CCC4.N248.C23=O.C5C6.C7(C)C.N35
| 0.188406
| 0.006179
| 0.048
| 0.505821
| 0.002014
| 0.429517
| 0.03
| 0
| 0
| 0.02
| 0.125958
| 0.070186
| 0.105182
| 0.61661
| 0.008003
| 0.000599
| 0.342129
| 0
| 0.10687
| 0.081481
| 0
| 0.000007
| -6.2
| -5.3
| -6.8
| -6.4
| -6.4
| 0.430682
|
C[C@@H](C(N)=O)N1CCN(C(=O)[C@H]2COC(=O)N2)CC1
|
C[C@@H]CN)=O))NCCNC=O)[C@H]COC=O)N5))))))CC6
|
[C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C]
|
N14CCN3CC1.[C@H]15COC(=O)N1.C[C@H]4C(N)=O.C35=O
| 0.11985
| 0.112321
| 0.051282
| 0.508393
| 0.002814
| 0.456014
| 0.06
| 0
| 0.001246
| 0
| 0.101816
| 0.097951
| 0.164875
| 0.654787
| 0.007335
| 0.000033
| 0.346017
| 0
| 0.113821
| 0.078125
| 0
| 0.005748
| -7.2
| -6
| -7.3
| -7.2
| -7.5
| 0.623793
|
CCC(=O)N[C@@H](C)[C@H]1CCCN(C(=O)c2ccc(Cl)c(C)c2)C1
|
CCC=O)N[C@@H]C)[C@H]CCCNC=O)ccccCl)cC)c6)))))))C6
|
[C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S]
|
c16ccc(Cl)c(C)c1.[C@H]17CCCN4C1.CCC3=O.[C@@H]57C.C46=O.N35
| 0.341085
| 0.167333
| 0.116667
| 0.516107
| 0.000357
| 0.037081
| 0.02
| 0
| 0
| 0.01
| 0.121951
| 0.113426
| 0.287841
| 0.013316
| 0.163045
| 0.071339
| 0.357673
| 0.000001
| 0.165354
| 0.137405
| 0
| 0.007823
| -9
| -6.4
| -8.9
| -7.8
| -8.7
| 0.915522
|
CCN1C[C@H](C(=O)N(C)CCN(C)CC(=O)N2CCCC2)CC1=O
|
CCNC[C@H]C=O)NC)CCNC)CC=O)NCCCC5))))))))))))CC5=O
|
[C][C][N][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch1][=O]
|
N19C[C@H]8CC1=O.N14CCCC1.C7C4=O.C38=O.N35C.C5C6.N67C.CC9
| 0.117647
| 0.130576
| 0.037879
| 0.508456
| 0.002916
| 0.165738
| 0.03
| 0
| 0
| 0.02
| 0.102062
| 0.091881
| 0.170472
| 0.12464
| 0.008227
| 0.00083
| 0.346111
| 0
| 0.143939
| 0.085714
| 0
| 0.000006
| -7.3
| -6
| -5.7
| -6.6
| -6.8
| 0.648538
|
CC1(C)CN(C[C@H](O)C[C@@]2(O)CCOC2)C[C@H](CO)O1
|
CCC)CNC[C@H]O)C[C@@]O)CCOC5))))))))C[C@H]CO))O6
|
[C][C][Branch1][C][C][C][N][Branch1][P][C][C@H1][Branch1][C][O][C][C@@][Branch1][C][O][C][C][O][C][Ring1][=Branch1][C][C@H1][Branch1][Ring1][C][O][O][Ring2][Ring1][Ring1]
|
CC1(C)CN3C[C@H]4O1.[C@]15(O)CCOC1.C3[C@H](O)C5.C4O
| 0.217054
| 0.080278
| 0.016129
| 0.508258
| 0.00508
| 0.446419
| 0.02
| 0
| 0
| 0.01
| 0.125943
| 0.052614
| 0.187013
| 0.415024
| 0.006476
| 0.000355
| 0.345812
| 0
| 0.076923
| 0.093023
| 0
| 0.000119
| -6.5
| -5.8
| -6.8
| -6.2
| -6.4
| 0.624471
|
CCn1cc(CC(=O)N2C[C@H](CNCc3nncn3C)C[C@H]2C)nn1
|
CCnccCC=O)NC[C@H]CNCcnncn5C)))))))))C[C@H]5C))))))))nn5
|
[C][C][N][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][=C][C][N][=N][Ring2][Ring1][#Branch1]
|
N14C[C@H]%10C[C@H]1C.n17cc8nn1.c19nncn1C.C8C4=O.CC7.C5%10.N56.C69
| 0.213333
| 0.348155
| 0.059701
| 0.529665
| 0.008197
| 0.491431
| 0.04
| 0
| 0
| 0.01
| 0.092737
| 0.087875
| 0.198646
| 0.628146
| 0.368782
| 0.001295
| 0.378161
| 0
| 0.106383
| 0.090278
| 0
| 0.000294
| -8
| -6.8
| -8
| -7.8
| -8.1
| 0.758155
|
CO[C@H]1CCN(CC(=O)N=S(C)(C)=O)[C@H](C(=O)O)C1
|
CO[C@H]CCNCC=O)N=SC)C)=O)))))[C@H]C=O)O))C6
|
[C][O][C@H1][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][=S][Branch1][C][C][Branch1][C][C][=O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][P]
|
[C@H]12CCN3[C@H]4C1.C3C(=O)N=S(C)(C)=O.C4(=O)O.CO2
| 0.139535
| 0.006185
| 0.052174
| 0.509285
| 0.001871
| 0.451755
| 0
| 0
| 0.000062
| 0.02
| 0.144216
| 0.073077
| 0.156028
| 0.645886
| 0.009347
| 0.000855
| 0.347364
| 0
| 0.106557
| 0.088
| 0
| 0.003818
| -6.5
| -5.3
| -7
| -6.5
| -6.1
| 0.77089
|
CCOc1cccc(NC(=O)c2nc[nH]c2C(F)(F)F)n1
|
CCOcccccNC=O)cnc[nH]c5CF)F)F)))))))))n6
|
[C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C]
|
c15cccc6n1.c17nc[nH]c18.C8(F)(F)F.C37=O.CC4.O45.N36
| 0.209738
| 0.153416
| 0.194444
| 0.551325
| 0.000981
| 0.370469
| 0.09
| 0.000327
| 0.233838
| 0
| 0.020378
| 0.102986
| 0.107425
| 0.325187
| 0.273861
| 0.026843
| 0.410891
| 0.073742
| 0.108527
| 0.125
| 0
| 0.002237
| -7.6
| -6.8
| -8.2
| -7.4
| -8.3
| 0.908729
|
NC(=O)C(=O)NCC1(NC(=O)CCc2ccsc2)CCC1
|
NC=O)C=O)NCCNC=O)CCcccsc5)))))))))CCC4
|
[N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][=C]
|
NC(=O)C3=O.C167CCC1.C4(=O)CC8.c18ccsc1.N35.C57.N46
| 0.192593
| 0.130065
| 0.066116
| 0.515359
| 0.000598
| 0.51699
| 0.03
| 0
| 0.000057
| 0
| 0.055902
| 0.072685
| 0.171717
| 0.699175
| 0.143325
| 0.002324
| 0.356542
| 0.000001
| 0.1
| 0.116279
| 0
| 0.061915
| -7.2
| -6
| -7.5
| -7.3
| -6.6
| 0.659599
|
C[C@@H](NC(=O)Cn1cncn1)C1CN(Cc2cc(C#N)ccc2F)C1
|
C[C@@H]NC=O)Cncncn5))))))))CCNCcccC#N))ccc6F))))))))C4
|
[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][C][N][Branch1][#C][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F][C][Ring1][=C]
|
c18cc(C#N)ccc1F.n16cncn1.C17CN5C1.C3(=O)C6.C[C@@H]47.N34.C58
| 0.297872
| 0.349482
| 0.128
| 0.547376
| 0.003353
| 0.512508
| 0.03
| 0
| 0
| 0.08
| 0.064516
| 0.102459
| 0.208909
| 0.586713
| 0.318689
| 0.006904
| 0.404924
| 0.004112
| 0.148148
| 0.114286
| 0
| 0.168936
| -8.3
| -6.4
| -6.1
| -8.1
| -7.7
| 0.843678
|
Cc1noc([C@H](C)NC[C@@H]2CN(C(=O)c3ccnn3C)C[C@H]2C)n1
|
Ccnoc[C@H]C)NC[C@@H]CNC=O)cccnn5C)))))))C[C@H]5C)))))))))n5
|
[C][C][=N][O][C][Branch2][Ring1][=N][C@H1][Branch1][C][C][N][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C@H1][Ring1][=N][C][=N][Ring2][Ring1][#Branch1]
|
[C@@H]19CN4C[C@H]1C.Cc1noc8n1.c17ccnn1C.[C@@H]58C.C47=O.N56.C69
| 0.272401
| 0.340997
| 0.086614
| 0.527237
| 0.002663
| 0.474611
| 0.08
| 0
| 0
| 0.02
| 0.102815
| 0.104447
| 0.212471
| 0.60377
| 0.349215
| 0.008171
| 0.374492
| 0.003031
| 0.117647
| 0.125
| 0
| 0.007311
| -8.6
| -7
| -8.5
| -7.7
| -8.1
| 0.88398
|
C[C@H]1CN(C(=O)c2cc(O)nc(C3CC3)n2)C[C@@H](CO)O1
|
C[C@H]CNC=O)cccO)ncCCC3)))n6)))))))C[C@@H]CO))O6
|
[C][C@H1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2][C][C@@H1][Branch1][Ring1][C][O][O][Ring2][Ring1][Ring2]
|
C[C@H]1CN4C[C@@H]6O1.c15cc(O)nc7n1.C45=O.C17CC1.C6O
| 0.263566
| 0.282843
| 0.075
| 0.52322
| 0.002893
| 0.498619
| 0.02
| 0
| 0.000048
| 0
| 0.121066
| 0.088561
| 0.192851
| 0.651079
| 0.138429
| 0.002084
| 0.368421
| 0.000003
| 0.1
| 0.099237
| 0
| 0.065202
| -7.2
| -6
| -7.8
| -7.6
| -7.2
| 0.830888
|
O=C(NC[C@@H]1CCCN(C[C@@H]2CCS(=O)(=O)C2)C1)C1CCC1
|
O=CNC[C@@H]CCCNC[C@@H]CCS=O)=O)C5))))))C6))))))))CCCC4
|
[O][=C][Branch2][Ring1][O][N][C][C@@H1][C][C][C][N][Branch1][#C][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][=C][C][C][C][C][Ring1][Ring2]
|
[C@@H]17CCCN5C1.[C@@H]18CCS(=O)(=O)C1.C16CCC1.O=C36.N34.C47.C58
| 0.093333
| 0.230283
| 0.023077
| 0.258088
| 0.005582
| 0.191804
| 0.01
| 0
| 0
| 0.01
| 0.082484
| 0.052554
| 0.122931
| 0.155594
| 0.007931
| 0.005326
| 0.345556
| 0.000236
| 0.080882
| 0.049645
| 0
| 0.0001
| -7.5
| -5.7
| -8.1
| -7.7
| -8.8
| 0.819087
|
CC(C)COCCN1CCO[C@H](CNC(=O)C[C@H]2CCCCO2)C1
|
CCC)COCCNCCO[C@H]CNC=O)C[C@H]CCCCO6))))))))))C6
|
[C][C][Branch1][C][C][C][O][C][C][N][C][C][O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][P]
|
N16CCO[C@H]8C1.[C@H]19CCCCO1.CC(C)C4.C3(=O)C9.C5C6.O45.C78.N37
| 0.114286
| 0.115014
| 0.021898
| 0.512859
| 0.00576
| 0.110821
| 0
| 0
| 0
| 0.02
| 0.106013
| 0.06081
| 0.174863
| 0.085458
| 0.008331
| 0.009055
| 0.352765
| 0.000004
| 0.092199
| 0.068966
| 0
| 0
| -6.5
| -5.5
| -5.4
| -6.3
| -6.6
| 0.642597
|
CCc1ccccc1CN1CC=C(CNC(=O)c2cc[nH]c2C)CC1
|
CCcccccc6CNCC=CCNC=O)ccc[nH]c5C)))))))))CC6
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][Ring1][S]
|
N14CC=C(C5)CC1.c17ccccc18.c16cc[nH]c1C.C36=O.CC7.C48.N35
| 0.274914
| 0.459763
| 0.153226
| 0.52487
| 0.666926
| 0.034769
| 0.06
| 0
| 0
| 0
| 0.062278
| 0.138577
| 0.224824
| 0.012112
| 0.329435
| 0.074245
| 0.370915
| 0
| 0.23622
| 0.161765
| 0
| 0.000533
| -9.4
| -7.7
| -8.9
| -8
| -9.2
| 0.79334
|
CC(C)(C)CCCC(=O)N[C@H]1CCCCNC1=O
|
CCC)C)CCCC=O)N[C@H]CCCCNC7=O
|
[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O]
|
CC(C)(C)CCCC2=O.[C@H]13CCCCNC1=O.N23
| 0.15873
| 0.006212
| 0.043478
| 0.50378
| 0.000651
| 0.084622
| 0.01
| 0
| 0
| 0
| 0.136979
| 0.076308
| 0.180791
| 0.060506
| 0.008191
| 0.016163
| 0.339046
| 0.004341
| 0.098361
| 0.115702
| 0
| 0.001085
| -6.6
| -5.1
| -6.8
| -7.2
| -7.6
| 0.805756
|
NC(=O)C(=O)N[C@H]1C[C@H](NC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@H]32)C1
|
NC=O)C=O)N[C@H]C[C@H]NC=O)[C@@H][C@H]Ccccccc6[C@H]9%10))))))))))))C4
|
[N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][Ring1][#Branch2][C][Ring1][P]
|
[C@@H]19[C@H]2Cc3ccccc3[C@@H]12.NC(=O)C5=O.[C@H]17C[C@H]8C1.C69=O.N57.N68
| 0.281481
| 0.158177
| 0.08871
| 0.512788
| 0.002225
| 0.550321
| 0.04
| 0
| 0.000002
| 0
| 0.081395
| 0.091401
| 0.17502
| 0.707107
| 0.139633
| 0.000945
| 0.352657
| 0
| 0.128788
| 0.094891
| 0
| 0.201668
| -10.1
| -7.4
| -9.5
| -9.2
| -9.3
| 0.674768
|
CC(C)n1nnnc1-c1ccc(NCC(=O)NC2CC2)cc1F
|
CCC)nnnnc5-ccccNCC=O)NCCC3)))))))cc6F
|
[C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=N][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][F]
|
c18ccc5cc1F.n17nnnc18.C4C3=O.CC7C.C16CC1.N45.N36
| 0.299625
| 0.357771
| 0.125
| 0.543514
| 0.002001
| 0.498435
| 0.02
| 0
| 0.000006
| 0
| 0.106487
| 0.103402
| 0.151938
| 0.4924
| 0.353553
| 0.021738
| 0.399088
| 0.164155
| 0.137405
| 0.119403
| 0
| 0.091582
| -7.7
| -6.7
| -8.8
| -7.5
| -8.7
| 0.847444
|
Cc1noc(CCC(=O)OCC[C@H]2CCc3ccccc32)n1
|
CcnocCCC=O)OCC[C@H]CCcccccc69)))))))))))))))n5
|
[C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Branch1]
|
C5C[C@H]1CCc2ccccc21.Cc1noc6n1.C6CC4=O.O45
| 0.281481
| 0.50885
| 0.115702
| 0.524169
| 0.005107
| 0.205726
| 0.01
| 0
| 0.000001
| 0
| 0.068005
| 0.118125
| 0.25614
| 0.10071
| 0.326431
| 0.063361
| 0.369856
| 0.004938
| 0.155039
| 0.162791
| 0
| 0.187856
| -8.2
| -6.6
| -8.1
| -7.7
| -8.7
| 0.767314
|
CCC(O)(CC)CN(C)C(=O)[C@@](C)(O)[C@H](C)c1ccccc1
|
CCCO)CC))CNC)C=O)[C@@]C)O)[C@H]C)cccccc6
|
[C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
C2(=O)[C@@](C)(O)[C@@H]4C.CCC(O)(C3)CC.c14ccccc1.N23C
| 0.42735
| 0.007861
| 0.09322
| 0.505439
| 0.002967
| 0.147344
| 0
| 0
| 0
| 0
| 0.067206
| 0.090709
| 0.209847
| 0.074737
| 0.128357
| 0.035896
| 0.341552
| 0.000348
| 0.162602
| 0.116279
| 0
| 0.000063
| -7.1
| -5.5
| -7.1
| -7.1
| -6.5
| 0.813619
|
CC[C@H](C)CC(=O)N[C@H]1CC[C@H](NC(=O)[C@H]2CC2(C)C)CC1
|
CC[C@H]C)CC=O)N[C@H]CC[C@H]NC=O)[C@H]CC3C)C))))))CC6
|
[C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][C][Ring1][=C]
|
CC[C@H](C)CC3=O.[C@H]15CC[C@H]6CC1.[C@H]17CC1(C)C.C47=O.N35.N46
| 0.141844
| 0.119598
| 0.023622
| 0.505055
| 0.003441
| 0.093301
| 0.01
| 0
| 0
| 0.02
| 0.165434
| 0.059464
| 0.147059
| 0.040489
| 0.008937
| 0.05153
| 0.340971
| 0.000003
| 0.082707
| 0.098485
| 0
| 0
| -7.4
| -5.9
| -8.1
| -6.2
| -8.2
| 0.792216
|
Cc1ccncc1/C=C/C(=O)OCC[C@H]1CCCC1=O
|
Ccccncc6/C=C/C=O)OCC[C@H]CCCC5=O
|
[C][C][=C][C][=N][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][C][C@H1][C][C][C][C][Ring1][Branch1][=O]
|
Cc1ccncc1C=4.[C@H]15CCCC1=O.C=4C2=O.C3C5.O23
| 0.229885
| 0.149532
| 0.103448
| 0.517912
| 0.000443
| 0.089993
| 0.08
| 0
| 0.000019
| 0
| 0.093628
| 0.098689
| 0.23638
| 0.045054
| 0.134033
| 0.041821
| 0.360401
| 0.004517
| 0.126984
| 0.153226
| 0
| 0.144802
| -7.3
| -6.1
| -5.7
| -7.1
| -7.6
| 0.611128
|
CO[C@@H]1C[C@H](c2nncn2C)N(c2nc3ccc(C)cc3[nH]2)C1
|
CO[C@@H]C[C@H]cnncn5C))))))NcnccccC)cc6[nH]9)))))))))C5
|
[C][O][C@@H1][C][C@H1][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring2][Ring1][Branch1]
|
c15nc2ccc(C)cc2[nH]1.[C@@H]14C[C@H]6N5C1.c16nncn1C.CO4
| 0.258065
| 0.144003
| 0.151261
| 0.53478
| 0.002842
| 0.279892
| 0.09
| 0
| 0
| 0
| 0.085525
| 0.143671
| 0.219644
| 0.242655
| 0.103229
| 0.020331
| 0.38589
| 0.200267
| 0.152672
| 0.151515
| 0
| 0.090583
| -8.9
| -8.1
| -8.5
| -7.7
| -8.5
| 0.800301
|
C[C@H]1[C@@H](NC(=O)Cn2cnnn2)CCN1C(=O)C[C@H]1CC(=O)NC1=O
|
C[C@H][C@@H]NC=O)Cncnnn5))))))))CCN5C=O)C[C@H]CC=O)NC5=O
|
[C][C@H1][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][C@H1][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O]
|
C[C@H]1[C@@H]5CCN14.[C@H]17CC(=O)NC1=O.n16cnnn1.C3(=O)C6.C4(=O)C7.N35
| 0.113208
| 0.3371
| 0.06015
| 0.520284
| 0.001552
| 0.483633
| 0.05
| 0
| 0.000002
| 0.06
| 0.106
| 0.099847
| 0.152299
| 0.634753
| 0.145179
| 0.000016
| 0.363985
| 0
| 0.099291
| 0.114286
| 0
| 0.022967
| -8.2
| -6.7
| -9.2
| -8.4
| -8.4
| 0.576717
|
Cc1ccccc1C(=O)N1CC[C@@H](NC(=O)C(C)(C)F)CC(C)(C)C1
|
Ccccccc6C=O)NCC[C@@H]NC=O)CC)C)F))))CCC)C)C7
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][S]
|
N12CC[C@@H]4CC(C)(C)C1.Cc1ccccc15.C3(=O)C(C)(C)F.C25=O.N34
| 0.325926
| 0.16039
| 0.131148
| 0.512501
| 0.001941
| 0.03679
| 0
| 0
| 0
| 0
| 0.119326
| 0.111723
| 0.258929
| 0.013076
| 0.137891
| 0.080242
| 0.352224
| 0
| 0.178295
| 0.150376
| 0
| 0.000029
| -9.1
| -6.4
| -8.3
| -7.2
| -7.6
| 0.908921
|
C=C(C)CCN1C[C@H](CNC(=O)c2csc(C(C)C)n2)[C@H](O)C1
|
C=CC)CCNC[C@H]CNC=O)ccscCC)C))n5))))))))[C@H]O)C5
|
[C][=C][Branch1][C][C][C][C][N][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][C]
|
N14C[C@@H](O)[C@@H]8C1.c16csc7n1.C=C(C)CC4.C36=O.C7(C)C.C58.N35
| 0.266667
| 0.122626
| 0.055118
| 0.51968
| 0.029399
| 0.206859
| 0.01
| 0
| 0
| 0.01
| 0.125188
| 0.069391
| 0.224939
| 0.126608
| 0.149532
| 0.029788
| 0.363072
| 0.006025
| 0.112782
| 0.103704
| 0
| 0.000645
| -7.3
| -6
| -7.7
| -6.8
| -7.8
| 0.749177
|
CCCCS(=O)(=O)CC(=O)N[C@H](CO)C[C@@H](O)c1ccccc1
|
CCCCS=O)=O)CC=O)N[C@H]CO))C[C@@H]O)cccccc6
|
[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
CCCCS(=O)(=O)CC2=O.[C@@H]3(CO)C[C@H]4O.c14ccccc1.N23
| 0.401606
| 0.007694
| 0.116667
| 0.267748
| 0.000116
| 0.598465
| 0.03
| 0
| 0
| 0.02
| 0.033708
| 0.095812
| 0.217949
| 0.715908
| 0.13061
| 0.005228
| 0.360153
| 0.000007
| 0.15625
| 0.095588
| 0
| 0.002679
| -6.3
| -6.1
| -7.1
| -6.5
| -7.5
| 0.582957
|
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