NovoMolGen
Collection
Foundation models for de novo small-molecule generation.
•
11 items
•
Updated
•
3
Dataset Viewer
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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC[C@@H]1CCCC[C@H]1c1noc(-c2cn3c(n2)COCC3)n1
|
CC[C@@H]CCCC[C@H]6cnoc-ccncn5)COCC6))))))))n5
|
[C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][O][C][Branch1][S][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring1][=C]
|
c15cn2c(n1)COCC2.[C@@H]14CCCC[C@H]16.c16noc5n1.CC4
| 0.194444
| 0.095698
| 0.0625
| 0.524572
| 0.010607
| 0.193227
| 0.05
| 0
| 0
| 0
| 0.086514
| 0.08547
| 0.214634
| 0.092272
| 0.377964
| 0.070912
| 0.370465
| 0.001392
| 0.094891
| 0.078571
| 0
| 0.047212
| -9
| -6.9
| -8.8
| -8.6
| -8.7
| 0.871047
|
N#Cc1ccc2ccc(O[C@H]3CC[C@@]34CCNC4)cc2c1
|
N#CcccccccO[C@H]CC[C@@]4CCNC5)))))))))cc6c%10
|
[N][#C][C][=C][C][=C][C][=C][C][Branch1][=C][O][C@H1][C][C][C@@][Ring1][Ring2][C][C][N][C][Ring1][Branch1][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1]
|
N#Cc1ccc2ccc6cc2c1.[C@H]15CC[C@@]12CCNC2.O56
| 0.325581
| 0.118166
| 0.127119
| 0.522205
| 0.35819
| 0.022224
| 0.12
| 0
| 0.000008
| 0.01
| 0.074859
| 0.10464
| 0.253472
| 0.009011
| 0.252982
| 0.051327
| 0.366887
| 0.000015
| 0.148438
| 0.165354
| 0
| 0.316482
| -8.9
| -7.4
| -9.1
| -9.1
| -9.1
| 0.916955
|
CCCc1occc1C(=O)N1CC[C@H](NCC2CC(F)(F)C2)[C@H]1C
|
CCCcoccc5C=O)NCC[C@H]NCCCCF)F)C4))))))[C@H]5C
|
[C][C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C@H1][Ring1][=N][C]
|
N13CC[C@H]5[C@H]1C.c17occc16.C18CC(F)(F)C1.CCC7.C36=O.N45.C48
| 0.258065
| 0.342327
| 0.07874
| 0.512174
| 0.039699
| 0.020576
| 0
| 0
| 0
| 0
| 0.117647
| 0.09715
| 0.253365
| 0.007455
| 0.152099
| 0.061762
| 0.35173
| 0
| 0.118519
| 0.109489
| 0
| 0.001901
| -7.7
| -6.7
| -8.3
| -7.8
| -7.9
| 0.862388
|
C[S@+]([O-])c1ccc(NCc2cccn2C2CC2)cc1
|
C[S@+][O-])ccccNCccccn5CCC3))))))))))cc6
|
[C][S@+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][S]
|
C[S@+]([O-])c1ccc4cc1.c15cccn16.C16CC1.N34.C35
| 0.316667
| 0.331918
| 0.157407
| 0.517622
| 0.01448
| 0.009146
| 0.03
| 0
| 0.000261
| 0
| 0.077922
| 0.0999
| 0.173913
| 0.004449
| 0.278543
| 0.03732
| 0.359962
| 0.000004
| 0.168067
| 0.129032
| 0
| 0.129266
| -7
| -5.6
| -7
| -7
| -7.8
| 0.850685
|
CO[C@@H](C)C(=O)NC1CN(C(=O)c2cnn3c2CCC3)C1
|
CO[C@@H]C)C=O)NCCNC=O)ccnnc5CCC5)))))))))C4
|
[C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring1][=C]
|
c18cnn2c1CCC2.[C@H]6(C)C4=O.C17CN5C1.C58=O.CO6.N47
| 0.175824
| 0.340151
| 0.066116
| 0.521468
| 0.003717
| 0.342983
| 0.02
| 0
| 0.00001
| 0
| 0.101266
| 0.081032
| 0.151815
| 0.337354
| 0.157582
| 0.000824
| 0.365775
| 0
| 0.108527
| 0.090909
| 0
| 0.05435
| -7.6
| -6
| -7.5
| -6.7
| -7.8
| 0.833954
|
CCO[C@@H]1C[C@@H]1C(=O)N1CCC(NCC(=O)NC(C)C)CC1
|
CCO[C@@H]C[C@@H]3C=O)NCCCNCC=O)NCC)C))))))CC6
|
[C][C][O][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=C]
|
N12CCC8CC1.[C@@H]15C[C@@H]19.C6C3=O.C29=O.C7(C)C.CC4.O45.N68.N37
| 0.18638
| 0.128469
| 0.03125
| 0.508153
| 0.001253
| 0.268533
| 0.03
| 0
| 0
| 0.02
| 0.149071
| 0.071504
| 0.180905
| 0.21341
| 0.009719
| 0.002697
| 0.345653
| 0.000003
| 0.106061
| 0.080882
| 0
| 0.000034
| -6.6
| -5.4
| -7.3
| -6.5
| -6.6
| 0.718878
|
CNC(=O)[C@@H]1CCC[C@@H]1NC[C@H](O)CN(C)C(C)C
|
CNC=O)[C@@H]CCC[C@@H]5NC[C@H]O)CNC)CC)C
|
[C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][Branch1][C][C][C]
|
[C@@H]17CCC[C@@H]16.C3[C@H](O)C4.C27=O.N45C.C5(C)C.CN2.N36
| 0.227642
| 0.005037
| 0.016667
| 0.508101
| 0.002537
| 0.156855
| 0.02
| 0
| 0
| 0
| 0.163977
| 0.050554
| 0.185286
| 0.134968
| 0.008352
| 0.00129
| 0.345574
| 0
| 0.088
| 0.087302
| 0
| 0.000029
| -6.1
| -5
| -6.3
| -6.1
| -5.9
| 0.618473
|
Cc1cccc(S(=O)(=O)NCCn2cnnc2)c1-c1nn[nH]n1
|
CcccccS=O)=O)NCCncnnc5)))))))))c6-cnn[nH]n5
|
[C][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][P][C][N][=N][NH1][N][=Ring1][Branch1]
|
Cc1cccc(S4(=O)=O)c16.n15cnnc1.c16nn[nH]n1.C3C5.N34
| 0.224561
| 0.379473
| 0.17094
| 0.561037
| 0.002086
| 0.440297
| 0.1
| 0
| 0.003183
| 0
| 0.018625
| 0.107968
| 0.097701
| 0.689255
| 0.085366
| 0.000777
| 0.425566
| 0
| 0.170543
| 0.125926
| 0
| 0.005316
| -7.4
| -6.8
| -7.9
| -8.2
| -7.2
| 0.634808
|
CCCCNC(=O)[C@H]1CCCN(C(=O)c2ccc3[nH]nc(O)c3c2)C1
|
CCCCNC=O)[C@H]CCCNC=O)cccc[nH]ncO)c5c9))))))))))C6
|
[C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][N][=C][Branch1][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][C]
|
c18ccc2[nH]nc(O)c2c1.[C@H]17CCCN5C1.CCCC6.C47=O.C58=O.N46
| 0.294737
| 0.417855
| 0.11811
| 0.526127
| 0.001184
| 0.632369
| 0.06
| 0
| 0
| 0
| 0.080902
| 0.130177
| 0.211921
| 0.601994
| 0.428174
| 0.032029
| 0.372813
| 0.004732
| 0.155556
| 0.145985
| 0
| 0.013034
| -9.9
| -7.2
| -9.2
| -9.2
| -8.5
| 0.722949
|
CC/C=C/Cn1nnnc1N1CCN(C(=O)COC)CC1
|
CC/C=C/Cnnnnc5NCCNC=O)COC))))CC6
|
[C][C][/C][=C][/C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][O][C][C][C][Ring1][O]
|
N14CCN2CC1.n16nnnc14.C2(=O)C3.CCC=5.C=5C6.O3C
| 0.125
| 0.113983
| 0.039683
| 0.516549
| 0.002813
| 0.359282
| 0.01
| 0
| 0
| 0
| 0.071283
| 0.077615
| 0.160401
| 0.330288
| 0.132289
| 0.001052
| 0.35834
| 0
| 0.132813
| 0.065693
| 0
| 0.008923
| -7.2
| -6
| -7.2
| -7.3
| -6.7
| 0.683888
|
CCc1cc(CNc2nc(C(F)(F)F)ccc2C(C)=O)on1
|
CCcccCNcncCF)F)F))ccc6CC)=O))))))))))on5
|
[C][C][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Branch1][C][C][=O][O][N][=Ring2][Ring1][Ring2]
|
c14nc8ccc15.c16cc7on1.C8(F)(F)F.C5(C)=O.CC6.C37.N34
| 0.333333
| 0.143076
| 0.224299
| 0.565487
| 0.001061
| 0.20954
| 0
| 0
| 0.016939
| 0
| 0.032891
| 0.100201
| 0.145736
| 0.090742
| 0.271607
| 0.063948
| 0.432292
| 0.000293
| 0.124031
| 0.123077
| 0
| 0.060059
| -8.5
| -7.2
| -7.6
| -8.1
| -8.7
| 0.856134
|
CCc1cccc(C(=O)N2C[C@H](C)OC[C@H]2c2ccccc2)n1
|
CCcccccC=O)NC[C@H]C)OC[C@H]6cccccc6)))))))))))))n6
|
[C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1]
|
N13C[C@H](C)OC[C@H]16.c15cccc4n1.c16ccccc1.C34=O.CC5
| 0.29304
| 0.414887
| 0.161017
| 0.508996
| 0.000182
| 0.013802
| 0
| 0
| 0
| 0
| 0.079545
| 0.130631
| 0.272436
| 0.006376
| 0.309839
| 0.046287
| 0.346927
| 0.000002
| 0.198413
| 0.142857
| 0
| 0.105675
| -8.8
| -6.6
| -8.5
| -8.2
| -8.8
| 0.873759
|
O=C(NC[C@H]1CCCN1C(=O)[C@H]1CCCNC1=O)c1cccnn1
|
O=CNC[C@H]CCCN5C=O)[C@H]CCCNC6=O)))))))))))))))ccccnn6
|
[O][=C][Branch2][Ring1][#Branch1][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][N][=N][Ring1][=Branch1]
|
[C@H]16CCCNC1=O.[C@H]17CCCN13.c15cccnn1.O=C25.C36=O.N24.C47
| 0.171617
| 0.350823
| 0.076923
| 0.518033
| 0.001123
| 0.567008
| 0.02
| 0
| 0
| 0
| 0.08269
| 0.102156
| 0.161527
| 0.677871
| 0.15454
| 0.000863
| 0.360584
| 0
| 0.115942
| 0.107143
| 0
| 0.064859
| -8.7
| -7.5
| -8.7
| -7.9
| -8.6
| 0.738806
|
O=C(Cn1nccn1)N1CCN(C(=O)c2csnn2)CC1
|
O=CCnnccn5))))))NCCNC=O)ccsnn5))))))CC6
|
[O][=C][Branch1][=Branch2][C][N][N][=C][C][=N][Ring1][Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][C][Ring1][=N]
|
N13CCN4CC1.n16nccn1.c15csnn1.O=C3C6.C45=O
| 0.18638
| 0.294303
| 0.064516
| 0.524539
| 0.003776
| 0.486247
| 0.05
| 0.000005
| 0.029729
| 0
| 0.045038
| 0.087003
| 0.113269
| 0.663825
| 0.316228
| 0.000241
| 0.370415
| 0
| 0.140625
| 0.072993
| 0
| 0.001513
| -7.1
| -6.5
| -7.3
| -6.3
| -6.3
| 0.72985
|
CN1CCN(C(=O)C(=O)NCC2(N(C)C)CCC2)[C@@H](CN)C1
|
CNCCNC=O)C=O)NCCNC)C))CCC4))))))))[C@@H]CN))C6
|
[C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][N][C][Ring2][Ring1][Branch1]
|
CN1CCN3[C@@H]7C1.C3(=O)C4=O.C168CCC1.N6(C)C.N45.C58.C7N
| 0.126316
| 0.124621
| 0.04
| 0.511472
| 0.004091
| 0.431755
| 0.01
| 0
| 0
| 0.02
| 0.105259
| 0.079865
| 0.145736
| 0.43557
| 0.00781
| 0.0001
| 0.350668
| 0
| 0.170732
| 0.090226
| 0
| 0.000021
| -6.7
| -5.6
| -4.5
| -6.5
| -5.6
| 0.630053
|
C[C@@]1(NC(=O)c2nnc(O)nc2O)CCO[C@@H]1C1CC1
|
C[C@@]NC=O)cnncO)nc6O)))))))))CCO[C@@H]5CCC3
|
[C][C@@][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O][C][C][O][C@@H1][Ring1][S][C][C][C][Ring1][Ring1]
|
c15nnc(O)nc1O.C[C@@]14CCO[C@@H]16.C35=O.C16CC1.N34
| 0.217054
| 0.254
| 0.05
| 0.532957
| 0.001773
| 0.481898
| 0.01
| 0
| 0.007061
| 0
| 0.13447
| 0.068187
| 0.175258
| 0.660408
| 0.135235
| 0.00113
| 0.383135
| 0
| 0.068702
| 0.110236
| 0
| 0.013318
| -7.7
| -7.5
| -7.9
| -7.5
| -8.2
| 0.711203
|
CC(C)(C)OC(=O)N1CC[C@@H](N2C[C@@H](F)[C@H](F)C2)CC1(C)C
|
CCC)C)OC=O)NCC[C@@H]NC[C@@H]F)[C@H]F)C5)))))CC6C)C
|
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][C@@H1][Branch1][C][F][C@H1][Branch1][C][F][C][Ring1][#Branch1][C][C][Ring1][=N][Branch1][C][C][C]
|
N14CC[C@@H]6CC1(C)C.N16C[C@@H](F)[C@H](F)C1.CC5(C)C.C34=O.O35
| 0.143369
| 0.092331
| 0.04878
| 0.505276
| 0.010049
| 0.001932
| 0.02
| 0
| 0
| 0
| 0.14415
| 0.064004
| 0.143302
| 0.001199
| 0.007136
| 0.025576
| 0.341305
| 0
| 0.083333
| 0.082707
| 0
| 0.000118
| -7.9
| -6
| -7.5
| -7.6
| -7.8
| 0.744385
|
COCc1noc(CN2CCN(CCCS(N)(=O)=O)CC2)n1
|
COCcnocCNCCNCCCSN)=O)=O)))))CC6)))))))n5
|
[C][O][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1]
|
N14CCN5CC1.C5CCS(N)(=O)=O.c16noc7n1.CO3.C36.C47
| 0.137457
| 0.118166
| 0.099174
| 0.522674
| 0.010392
| 0.476181
| 0.06
| 0
| 0
| 0.01
| 0.056969
| 0.09759
| 0.123577
| 0.701964
| 0.115852
| 0.000209
| 0.367596
| 0
| 0.204918
| 0.080292
| 0
| 0.00203
| -6.5
| -5.7
| -7.1
| -6
| -6.7
| 0.644857
|
CC(=O)N1CCO[C@@H](C(=O)NC[C@H]2C[C@@H](NCC3CC3)C2)C1
|
CC=O)NCCO[C@@H]C=O)NC[C@H]C[C@@H]NCCCC3)))))C4)))))))C6
|
[C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
|
N14CCO[C@@H]9C1.[C@H]1%10C[C@@H]8C1.CC4=O.C59=O.C1%11CC1.N56.C6%10.N78.C7%11
| 0.154386
| 0.279508
| 0.03125
| 0.511197
| 0.001056
| 0.254893
| 0
| 0
| 0
| 0
| 0.102675
| 0.05909
| 0.154733
| 0.21341
| 0.008191
| 0.001345
| 0.350254
| 0
| 0.081481
| 0.065217
| 0
| 0.000445
| -7.6
| -5.2
| -8.4
| -6.9
| -7.4
| 0.731482
|
COCCC(=O)N[C@@H](C)CCCCN[C@@H](C)c1csnn1
|
COCCC=O)N[C@@H]C)CCCCN[C@@H]C)ccsnn5
|
[C][O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][N][C@@H1][Branch1][C][C][C][=C][S][N][=N][Ring1][Branch1]
|
[C@H]4(C)CCCC5.C3CC2=O.c17csnn1.[C@@H]67C.CO3.N24.N56
| 0.242424
| 0.006449
| 0.04
| 0.518477
| 0.002031
| 0.320996
| 0.02
| 0
| 0
| 0.01
| 0.066392
| 0.039145
| 0.204852
| 0.305982
| 0.132862
| 0.020626
| 0.361254
| 0.02668
| 0.066667
| 0.074074
| 0
| 0.000897
| -5.9
| -4.9
| -6.4
| -6
| -6.5
| 0.610151
|
CC(=O)N(C)c1cccc(NC(=O)[C@H]2CCNC2)c1
|
CC=O)NC)cccccNC=O)[C@H]CCNC5)))))))c6
|
[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C@H1][C][C][N][C][Ring1][Branch1][=C][Ring1][=C]
|
c15cccc6c1.[C@H]17CCNC1.CC3=O.N35C.C47=O.N46
| 0.408889
| 0.152202
| 0.107143
| 0.523349
| 0.001814
| 0.145137
| 0.04
| 0
| 0.000129
| 0.01
| 0.10727
| 0.106085
| 0.192552
| 0.113054
| 0.131242
| 0.006975
| 0.368616
| 0.008893
| 0.159664
| 0.130081
| 0
| 0.09753
| -7.3
| -6.7
| -7.9
| -8
| -8.4
| 0.859653
|
CC(=O)N[C@@H](CCO)C(=O)N1CCN(CCC#N)CC1
|
CC=O)N[C@@H]CCO)))C=O)NCCNCCC#N))))CC6
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][Ring1][#Branch2]
|
[C@H]4(CCO)C3=O.N13CCN5CC1.C5CC#N.CC2=O.N24
| 0.148148
| 0.005522
| 0.032787
| 0.510256
| 0.005272
| 0.512717
| 0.01
| 0
| 0.000001
| 0
| 0.069775
| 0.068573
| 0.174978
| 0.632942
| 0.008191
| 0.00019
| 0.348831
| 0
| 0.166667
| 0.06015
| 0
| 0.01276
| -6.3
| -5
| -4.4
| -6.4
| -6.1
| 0.646523
|
CCc1nc(C(=O)N2C[C@H](NC(=O)Cn3cnnc3O)C[C@@H]2C)co1
|
CCcncC=O)NC[C@H]NC=O)Cncnnc5O)))))))))C[C@@H]5C)))))))co5
|
[C][C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][=N][N][=C][Ring1][Branch1][O][C][C@@H1][Ring1][#C][C][=C][O][Ring2][Ring1][#Branch1]
|
N14C[C@H]6C[C@@H]1C.c19nc7co1.n18cnnc1O.C5(=O)C8.C47=O.CC9.N56
| 0.263889
| 0.36162
| 0.076336
| 0.529599
| 0.002647
| 0.505768
| 0.02
| 0
| 0
| 0
| 0.087228
| 0.09327
| 0.184211
| 0.699727
| 0.394636
| 0.001202
| 0.378061
| 0
| 0.107143
| 0.122302
| 0
| 0.043295
| -8
| -7
| -8.5
| -7.2
| -8.4
| 0.775641
|
Cc1nnc([C@H](C)N2CC[C@H](NC(=O)C3CC=CC3)C2)o1
|
Ccnnc[C@H]C)NCC[C@H]NC=O)CCC=CC5)))))))C5))))))o5
|
[C][C][=N][N][=C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][N][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][Ring1][=N][O][Ring2][Ring1][Ring2]
|
Cc1nnc8o1.N15CC[C@H]6C1.C17CC=CC1.[C@@H]58C.C47=O.N46
| 0.172043
| 0.295468
| 0.07377
| 0.518722
| 0.017216
| 0.277219
| 0
| 0
| 0
| 0
| 0.119334
| 0.081189
| 0.173768
| 0.231782
| 0.142062
| 0.012856
| 0.361624
| 0.060279
| 0.098485
| 0.089552
| 0
| 0.037959
| -7.7
| -6.3
| -8.2
| -7.4
| -8.6
| 0.852769
|
O=C(NC[C@H]1C[C@H]2CC[C@@H](C1)N2C/C=C\Cl)c1ccc[nH]1
|
O=CNC[C@H]C[C@H]CC[C@@H]C7)N5C/C=C\Cl)))))))))))))cccc[nH]5
|
[O][=C][Branch2][Ring1][Branch1][N][C][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][/C][=C][\Cl][C][=C][C][=C][NH1][Ring1][Branch1]
|
[C@H]17C[C@H]2CC[C@@H](C1)N25.c16ccc[nH]1.C5/C=C\Cl.O=C36.N34.C47
| 0.18638
| 0.336011
| 0.056
| 0.51069
| 0.2289
| 0.031474
| 0.03
| 0
| 0
| 0.02
| 0.096803
| 0.080465
| 0.230971
| 0.015909
| 0.141443
| 0.034027
| 0.349487
| 0.000416
| 0.114504
| 0.088889
| 0
| 0.051123
| -7.6
| -7.1
| -7.7
| -7.6
| -7.3
| 0.878515
|
CCN(CC)C[C@@H](O)CN1C[C@@H](F)C[C@H]1C(=O)OC
|
CCNCC))C[C@@H]O)CNC[C@@H]F)C[C@H]5C=O)OC
|
[C][C][N][Branch1][Ring1][C][C][C][C@@H1][Branch1][C][O][C][N][C][C@@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C]
|
N16C[C@@H](F)C[C@H]17.C5[C@@H](O)C6.N345.C27=O.CC3.C4C.O2C
| 0.172549
| 0.006673
| 0.033898
| 0.505096
| 0.018634
| 0.049116
| 0.03
| 0
| 0
| 0
| 0.117041
| 0.058525
| 0.192552
| 0.039645
| 0.008352
| 0.001436
| 0.341034
| 0
| 0.079365
| 0.087302
| 0
| 0.001673
| -5.6
| -5
| -5.5
| -5.9
| -5.4
| 0.676737
|
CCc1cc(C(=O)NC[C@@H]2CN(Cc3nnn(C)n3)CCCO2)no1
|
CCcccC=O)NC[C@@H]CNCcnnnC)n5))))))CCCO7))))))))))no5
|
[C][C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][N][C][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][C][O][Ring1][=C][=N][O][Ring2][Ring1][#Branch1]
|
[C@@H]18CN6CCCO1.c19cc7no1.c1%10nnn(C)n1.C47=O.CC9.N45.C58.C6%10
| 0.196078
| 0.322031
| 0.075188
| 0.532948
| 0.011601
| 0.519991
| 0.02
| 0
| 0
| 0
| 0.073708
| 0.105118
| 0.18543
| 0.711901
| 0.367315
| 0.000938
| 0.383121
| 0
| 0.137681
| 0.089655
| 0
| 0.006033
| -8.4
| -6.8
| -8.2
| -7.7
| -7.8
| 0.76192
|
Cc1nonc1CC(=O)N1CC[C@@H]1CNC(=O)[C@]12CCC[C@H]1OCC2
|
Ccnonc5CC=O)NCC[C@@H]4CNC=O)[C@]CCC[C@H]5OCC8
|
[C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@][C][C][C][C@H1][Ring1][Branch1][O][C][C][Ring1][Branch2]
|
[C@]126CCC[C@H]1OCC2.Cc1nonc18.N13CC[C@@H]17.C8C3=O.C46=O.C57.N45
| 0.124611
| 0.113739
| 0.059259
| 0.522922
| 0.003534
| 0.54441
| 0.01
| 0
| 0
| 0
| 0.097226
| 0.076919
| 0.217748
| 0.661588
| 0.152628
| 0.003669
| 0.36797
| 0.000011
| 0.090278
| 0.097222
| 0
| 0.006938
| -8.8
| -7.5
| -8.6
| -7.8
| -7.9
| 0.836632
|
O=C1N[C@H](C(=O)N2CCC[C@@]23CCOC3=O)CCO1
|
O=CN[C@H]C=O)NCCC[C@@]5CCOC5=O)))))))))))CCO6
|
[O][=C][N][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C@@][Ring1][Branch1][C][C][O][C][Ring1][Branch1][=O][C][C][O][Ring2][Ring1][C]
|
N14CCC[C@@]12CCOC2=O.O=C1N[C@H]5CCO1.C45=O
| 0.101449
| 0.255031
| 0.041667
| 0.504184
| 0.000727
| 0.450341
| 0.03
| 0
| 0.008652
| 0.01
| 0.093708
| 0.087693
| 0.172043
| 0.461382
| 0.006505
| 0.000881
| 0.339655
| 0
| 0.077519
| 0.102362
| 0
| 0.007315
| -7.5
| -6.6
| -7.7
| -7.2
| -7.7
| 0.665259
|
CCN(C(=O)C1CCOCC1)[C@H]1CCCN(CC(=O)N(C)C)CC1
|
CCNC=O)CCCOCC6)))))))[C@H]CCCNCC=O)NC)C))))CC7
|
[C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][=N]
|
[C@H]16CCCN5CC1.C17CCOCC1.C5C3=O.N246.C27=O.N3(C)C.CC4
| 0.130719
| 0.115889
| 0.029851
| 0.507397
| 0.004988
| 0.054457
| 0
| 0
| 0
| 0
| 0.109676
| 0.067479
| 0.188764
| 0.039355
| 0.008191
| 0.005452
| 0.344512
| 0.000001
| 0.134328
| 0.077465
| 0
| 0
| -7.2
| -6.1
| -7.6
| -7.3
| -7.8
| 0.755329
|
CNC(=O)CN1C[C@@H](NC(=O)CC(=O)N(C)C)CC[C@H]1C
|
CNC=O)CNC[C@@H]NC=O)CC=O)NC)C))))))CC[C@H]6C
|
[C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C@H1][Ring1][#C][C]
|
N15C[C@@H]6CC[C@H]1C.C3(=O)CC4=O.C2(=O)C5.N4(C)C.CN2.N36
| 0.14652
| 0.005768
| 0.03252
| 0.510538
| 0.003063
| 0.421441
| 0
| 0
| 0
| 0
| 0.132677
| 0.064004
| 0.162521
| 0.422476
| 0.008613
| 0.000281
| 0.349258
| 0
| 0.110236
| 0.083969
| 0
| 0.000766
| -6.9
| -6.3
| -5.3
| -6.8
| -7
| 0.649867
|
CC(=O)NCC1[C@@H]2CN(C(=O)C3CC(=O)NC(=O)C3)C[C@@H]12
|
CC=O)NCC[C@@H]CNC=O)CCC=O)NC=O)C6)))))))C[C@@H]65
|
[C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][C@@H1][Ring1][S][Ring1][#C]
|
C17CC(=O)NC(=O)C1.C18[C@@H]2CN5C[C@@H]12.CC4=O.C57=O.N46.C68
| 0.112281
| 0.326431
| 0.04878
| 0.506854
| 0.001821
| 0.463132
| 0.04
| 0
| 0.000048
| 0.01
| 0.10048
| 0.086525
| 0.145937
| 0.593695
| 0.007376
| 0.000149
| 0.343691
| 0
| 0.083333
| 0.099237
| 0
| 0.053291
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.644321
|
CCn1cc(CC(=O)N(C)[C@@H]2CCN(Cc3n[nH]c(C)n3)C2)nn1
|
CCnccCC=O)NC)[C@@H]CCNCcn[nH]cC)n5))))))C5))))))))nn5
|
[C][C][N][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][N][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][N][N][=N][Ring2][Ring1][=Branch1]
|
n17cc8nn1.[C@@H]16CCN5C1.c19n[nH]c(C)n1.C8C4=O.N46C.CC7.C59
| 0.173333
| 0.364434
| 0.069231
| 0.535771
| 0.013059
| 0.489104
| 0.14
| 0
| 0
| 0.01
| 0.101646
| 0.094752
| 0.163265
| 0.656561
| 0.360668
| 0.001324
| 0.387387
| 0
| 0.141791
| 0.107914
| 0
| 0.002042
| -7.8
| -6.6
| -7.7
| -7.1
| -6.8
| 0.799827
|
Cc1ccc([N+](=O)[O-])c(C(=O)N(C)CC2CCNCC2)c1C
|
Ccccc[N+]=O)[O-]))cC=O)NC)CCCCNCC6)))))))))c6C
|
[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C]
|
Cc1ccc([N+](=O)[O-])c5c1C.C16CCNCC1.C35=O.N34C.C46
| 0.353414
| 0.147619
| 0.10084
| 0.52599
| 0.002155
| 0.418824
| 0.01
| 0
| 0
| 0.01
| 0.119334
| 0.104094
| 0.194113
| 0.257971
| 0.132289
| 0.037454
| 0.372608
| 0.071007
| 0.16
| 0.168
| 0
| 0.030312
| -7.9
| -6
| -7.7
| -7.2
| -7.4
| 0.683781
|
CO[C@@H]1[C@H]2C[C@H]3CN(C(=O)NC4CC5(CCC5)C4)[C@H]1[C@H]3C2
|
CO[C@@H][C@H]C[C@H]CNC=O)NCCCCCC4)))C4))))))[C@H]7[C@H]5C8
|
[C][O][C@@H1][C@H1][C][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][C@H1][Ring1][P][C@H1][Ring1][#C][C][Ring2][Ring1][C]
|
[C@@H]18[C@H]2C[C@H]3CN6[C@H]1[C@H]3C2.C19CC2(CCC2)C1.C67=O.CO8.N79
| 0.09622
| 0.004267
| 0.023622
| 0.502122
| 0.002581
| 0.009159
| 0.05
| 0
| 0
| 0.01
| 0.1
| 0.045201
| 0.20487
| 0.0067
| 0.007343
| 0.016436
| 0.336541
| 0.000033
| 0.051095
| 0.058394
| 0
| 0.001773
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.848166
|
Cn1ccc(C(=O)N2C[C@H](CNC(=O)CCn3cnnn3)[C@H](O)C2)n1
|
CncccC=O)NC[C@H]CNC=O)CCncnnn5))))))))))[C@H]O)C5))))))n5
|
[C][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=N][N][=N][Ring1][Branch1][C@H1][Branch1][C][O][C][Ring1][P][=N][Ring2][Ring1][Branch2]
|
N14C[C@@H](O)[C@@H]9C1.Cn1ccc7n1.C5(=O)CC8.n18cnnn1.C47=O.C69.N56
| 0.183007
| 0.348155
| 0.083969
| 0.528744
| 0.00278
| 0.50836
| 0.01
| 0
| 0
| 0.03
| 0.074501
| 0.094907
| 0.164827
| 0.6756
| 0.368782
| 0.000027
| 0.376768
| 0
| 0.114286
| 0.097902
| 0
| 0.013252
| -7.5
| -7
| -8.5
| -7.8
| -7.7
| 0.619855
|
C[C@H](N[C@H]1C[C@H](NC(=O)Cc2ccc(C(N)=O)nc2)C1)C(N)=O
|
C[C@H]N[C@H]C[C@H]NC=O)CccccCN)=O))nc6)))))))))C4)))))CN)=O
|
[C][C@H1][Branch2][Ring1][S][N][C@H1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][C][Ring1][P][C][Branch1][C][N][=O]
|
c18ccc7nc1.C[C@H]4C(N)=O.[C@H]15C[C@H]6C1.C3(=O)C8.C7(N)=O.N45.N36
| 0.287879
| 0.137325
| 0.099174
| 0.526471
| 0.002675
| 0.517586
| 0.09
| 0
| 0
| 0.04
| 0.082484
| 0.084501
| 0.171521
| 0.701964
| 0.154768
| 0.000142
| 0.373333
| 0
| 0.097015
| 0.121212
| 0
| 0.05142
| -8.5
| -7
| -7.9
| -7.7
| -8.3
| 0.50128
|
CCN(C(=O)c1cn(C)nn1)[C@H](C)CNC(=O)c1cnn(C(C)C)c1
|
CCNC=O)ccnC)nn5))))))[C@H]C)CNC=O)ccnnCC)C))c5
|
[C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2]
|
c17cn(C)nn1.c18cnn9c1.[C@@H]5(C)C6.N245.C27=O.C38=O.C9(C)C.CC4.N36
| 0.219931
| 0.134068
| 0.077519
| 0.537794
| 0.005107
| 0.455399
| 0.03
| 0
| 0
| 0.05
| 0.059861
| 0.081223
| 0.148148
| 0.675429
| 0.373288
| 0.005296
| 0.390444
| 0.000066
| 0.116788
| 0.092199
| 0
| 0.001732
| -7.7
| -5.9
| -5.6
| -7.1
| -7.3
| 0.801395
|
CC(C)n1cc(NCc2n[nH]cc2Br)cn1
|
CCC)nccNCcn[nH]cc5Br))))))))cn5
|
[C][C][Branch1][C][C][N][C][=C][Branch1][O][N][C][C][=N][NH1][C][=C][Ring1][Branch1][Br][C][=N][Ring1][=N]
|
n15cc4cn1.c16n[nH]cc1Br.CC5C.N34.C36
| 0.225108
| 0.109925
| 0.084112
| 0.52451
| 0.013227
| 0.072746
| 0.15
| 0.000147
| 0.091572
| 0.03
| 0.055334
| 0.072654
| 0.088632
| 0.054412
| 0.253417
| 0.026242
| 0.37037
| 0.005711
| 0.083333
| 0.082645
| 0
| 0.000627
| -6.6
| -5.9
| -6.7
| -6.4
| -7
| 0.906774
|
CCN1CC[C@H](N2CC(NC(=O)c3ccncc3)C2)C1=O
|
CCNCC[C@H]NCCNC=O)cccncc6))))))))C4))))C5=O
|
[C][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][C][=O]
|
N18CC[C@H]5C1=O.c17ccncc1.N15CC6C1.C47=O.CC8.N46
| 0.242424
| 0.365148
| 0.111111
| 0.513164
| 0.137228
| 0.215559
| 0.03
| 0
| 0.000005
| 0
| 0.099223
| 0.128844
| 0.210164
| 0.163455
| 0.13782
| 0.001387
| 0.353226
| 0.000001
| 0.152
| 0.124031
| 0
| 0.10863
| -8
| -6.8
| -7.8
| -7
| -7.6
| 0.854264
|
CSC[C@@H](C)NC(=O)N1CC[C@H](Oc2cccc(Cl)c2)C1
|
CSC[C@@H]C)NC=O)NCC[C@H]OcccccCl)c6)))))))C5
|
[C][S][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N]
|
c16cccc(Cl)c1.N14CC[C@H]5C1.C8[C@H]7C.C34=O.CS8.N37.O56
| 0.260536
| 0.148248
| 0.101695
| 0.509367
| 0.000602
| 0.011006
| 0
| 0
| 0.000001
| 0.01
| 0.113924
| 0.103819
| 0.248889
| 0.005466
| 0.13782
| 0.045175
| 0.347488
| 0.000002
| 0.152
| 0.132813
| 0
| 0.078157
| -7.5
| -5.7
| -7.4
| -7
| -7.3
| 0.901735
|
C[C@H](c1ccccc1)S(=O)(=O)N(C)CC[C@H]1CCCCN1C
|
C[C@H]cccccc6))))))S=O)=O)NC)CC[C@H]CCCCN6C
|
[C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C]
|
[C@H]14CCCCN1C.C[C@H]5S3(=O)=O.c15ccccc1.N23C.C2C4
| 0.310078
| 0.146997
| 0.128205
| 0.511256
| 0.029789
| 0.0105
| 0.02
| 0
| 0
| 0.01
| 0.125
| 0.133198
| 0.223317
| 0.005678
| 0.150849
| 0.031308
| 0.350343
| 0.000001
| 0.269565
| 0.130769
| 0
| 0.000245
| -7.6
| -5.8
| -8
| -7.5
| -7.3
| 0.807712
|
Cc1cccc([C@@H]2CCN(C(=O)NCC[C@H](C)N)C2)c1
|
Cccccc[C@@H]CCNC=O)NCC[C@H]C)N))))))C5)))))c6
|
[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][Ring1][=N][=C][Ring2][Ring1][Ring1]
|
Cc1cccc6c1.[C@@H]16CCN3C1.C5C[C@H](C)N.C34=O.N45
| 0.371308
| 0.150186
| 0.133929
| 0.514861
| 0.031935
| 0.110456
| 0.04
| 0
| 0
| 0
| 0.118421
| 0.109764
| 0.251154
| 0.06647
| 0.144622
| 0.024953
| 0.355791
| 0.00563
| 0.165289
| 0.136
| 0
| 0.008462
| -8.1
| -5.8
| -8.4
| -7.7
| -8.2
| 0.885014
|
CC(C)(C)C(=O)N1C[C@H](O)[C@H](NC(=O)Cc2ccc[nH]2)C1
|
CCC)C)C=O)NC[C@H]O)[C@H]NC=O)Ccccc[nH]5))))))))C5
|
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][#C]
|
N13C[C@@H]5[C@@H](O)C1.CC(C)(C)C3=O.c16ccc[nH]1.C4(=O)C6.N45
| 0.285714
| 0.144915
| 0.084746
| 0.511041
| 0.003906
| 0.511502
| 0.01
| 0
| 0
| 0.01
| 0.116169
| 0.090368
| 0.172901
| 0.50467
| 0.143969
| 0.002065
| 0.350017
| 0.000006
| 0.11811
| 0.125984
| 0
| 0.021803
| -7.4
| -6.1
| -7.5
| -6.7
| -6.8
| 0.748636
|
C=CC[C@@H](C)NC(=O)N1CCC(CC(=O)N(C)C)CC1
|
C=CC[C@@H]C)NC=O)NCCCCC=O)NC)C))))CC6
|
[C][=C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N]
|
N13CCC6CC1.C=CC[C@H]5C.C6C4=O.C23=O.N4(C)C.N25
| 0.149813
| 0.005816
| 0.033058
| 0.505418
| 0.001743
| 0.049369
| 0
| 0
| 0
| 0.01
| 0.136312
| 0.064141
| 0.153578
| 0.034523
| 0.008465
| 0.012261
| 0.34152
| 0.000767
| 0.14876
| 0.076923
| 0
| 0.000518
| -6.8
| -5.7
| -7.1
| -6.6
| -7.4
| 0.78195
|
CCOCC(=O)N[C@H]1CN(C(=O)CN2C(=O)CCC2=O)C[C@H]1C
|
CCOCC=O)N[C@H]CNC=O)CNC=O)CCC5=O))))))))C[C@H]5C
|
[C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C@H1][Ring1][#C][C]
|
[C@H]17CN4C[C@H]1C.N18C(=O)CCC1=O.C6C3=O.C4(=O)C8.CC5.O56.N37
| 0.121212
| 0.141306
| 0.046875
| 0.506824
| 0.001179
| 0.466807
| 0
| 0
| 0
| 0.01
| 0.101622
| 0.100995
| 0.156682
| 0.601475
| 0.008337
| 0.000278
| 0.343645
| 0
| 0.104478
| 0.11194
| 0
| 0.010087
| -7.2
| -6.5
| -7.3
| -6.7
| -6.4
| 0.640881
|
C#CCN1CCC2(CC1)C[C@H]2NC(=O)c1cccc(C)c1Cl
|
C#CCNCCCCC6))C[C@H]3NC=O)cccccC)c6Cl
|
[C][#C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl]
|
N14CCC2(CC1)C[C@H]25.c16cccc(C)c1Cl.C#CC4.C36=O.N35
| 0.287879
| 0.385695
| 0.099174
| 0.522228
| 0.5
| 0.002408
| 0.01
| 0
| 0
| 0
| 0.079882
| 0.098668
| 0.268041
| 0.00147
| 0.121084
| 0.024456
| 0.366922
| 0.000001
| 0.15748
| 0.129771
| 0
| 0.144622
| -8.8
| -6.1
| -8.6
| -8.2
| -8.6
| 0.869728
|
CC(C)CCC(=O)N[C@@H](C)C1CN(CC2CCOCC2)C1
|
CCC)CCC=O)N[C@@H]C)CCNCCCCOCC6)))))))C4
|
[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O]
|
CC(C)CCC3=O.C17CCOCC1.C16CN5C1.[C@@H]46C.N34.C57
| 0.143369
| 0.104052
| 0.02381
| 0.509706
| 0.00473
| 0.009937
| 0
| 0
| 0
| 0
| 0.142374
| 0.060245
| 0.18799
| 0.007277
| 0.008757
| 0.016007
| 0.348
| 0.000001
| 0.091603
| 0.074627
| 0
| 0
| -7.3
| -5.5
| -6.5
| -6.6
| -7.3
| 0.783516
|
O=C1C[C@@H](C(=O)NC[C@@H]2CCN2CC#Cc2ccc(F)cc2)CCN1
|
O=CC[C@@H]C=O)NC[C@@H]CCN4CC#CccccF)cc6))))))))))))))))CCN6
|
[O][=C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Ring2][Ring1][Branch2]
|
C5C#Cc1ccc(F)cc1.O=C1C[C@@H]6CCN1.[C@@H]17CCN15.C36=O.N34.C47
| 0.242424
| 0.35887
| 0.117188
| 0.514019
| 0.064776
| 0.146015
| 0.04
| 0
| 0
| 0.03
| 0.085352
| 0.116551
| 0.201083
| 0.108711
| 0.135128
| 0.004845
| 0.354517
| 0.000688
| 0.154412
| 0.144928
| 0
| 0.06643
| -9.2
| -7.1
| -8.2
| -7.9
| -8.9
| 0.798627
|
CC[C@H](SC)C(=O)N1CC([C@H](C)NC(=O)Cc2ccc(C)cc2)C1
|
CC[C@H]SC))C=O)NCC[C@H]C)NC=O)CccccC)cc6))))))))))C4
|
[C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][P]
|
c18ccc(C)cc1.CC[C@H]6C3=O.N13CC7C1.C4(=O)C8.[C@@H]57C.S6C.N45
| 0.314607
| 0.157517
| 0.162393
| 0.513557
| 0.000263
| 0.036502
| 0.01
| 0
| 0
| 0
| 0.093023
| 0.104491
| 0.242131
| 0.020333
| 0.157205
| 0.031862
| 0.35382
| 0.000034
| 0.153846
| 0.198413
| 0
| 0.000192
| -7.9
| -5.7
| -8.3
| -7.7
| -8.1
| 0.824028
|
CCCCO[C@H]1C[C@@H](NC(=O)N(CCC)CCO)C1(C)C
|
CCCCO[C@H]C[C@@H]NC=O)NCCC)))CCO))))))C4C)C
|
[C][C][C][C][O][C@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][O][C][Ring1][=C][Branch1][C][C][C]
|
[C@H]15C[C@@H]8C1(C)C.CCCC4.C23=O.N367.C6CC.C7CO.O45.N28
| 0.177778
| 0.006256
| 0.015873
| 0.505946
| 0.001065
| 0.133369
| 0.01
| 0
| 0
| 0.04
| 0.10949
| 0.047151
| 0.179357
| 0.0774
| 0.007647
| 0.029715
| 0.342318
| 0.000104
| 0.059701
| 0.1
| 0
| 0
| -6.1
| -5.2
| -6.1
| -6.2
| -5.9
| 0.642728
|
CC(=O)Oc1cccc(O[C@@H](C)C(=O)OCCC(C)C)c1
|
CC=O)OcccccO[C@@H]C)C=O)OCCCC)C))))))))c6
|
[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch2][Ring1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][=C][Ring1][P]
|
c16cccc7c1.[C@H]4(C)C3=O.C5CC(C)C.CC2=O.O26.O47.O35
| 0.305221
| 0.008772
| 0.103448
| 0.514664
| 0.000228
| 0.147014
| 0
| 0
| 0
| 0.01
| 0.068041
| 0.089018
| 0.220472
| 0.072929
| 0.148815
| 0.05883
| 0.355492
| 0.001212
| 0.136
| 0.144
| 0
| 0.029393
| -6.1
| -5.2
| -6.6
| -6.6
| -7.6
| 0.571253
|
CC(C)[C@H](O)CCNC(=O)C[C@H]1Sc2ccccc2NC1=O
|
CCC)[C@H]O)CCNC=O)C[C@H]Scccccc6NC%10=O
|
[C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][C@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O]
|
[C@H]15Sc2ccccc2NC1=O.CC(C)[C@H](O)CC4.C3(=O)C5.N34
| 0.310078
| 0.173036
| 0.1
| 0.518583
| 0.000157
| 0.46535
| 0
| 0
| 0
| 0
| 0.077615
| 0.105117
| 0.202322
| 0.371131
| 0.136627
| 0.026189
| 0.361414
| 0.116269
| 0.177419
| 0.204918
| 0
| 0.056335
| -7.5
| -6.8
| -7.6
| -7.2
| -7.1
| 0.748512
|
C[C@]1(F)CCN(C(=O)c2cnccc2C(F)(F)F)C[C@@H]1F
|
C[C@]F)CCNC=O)ccnccc6CF)F)F)))))))))C[C@@H]6F
|
[C][C@][Branch1][C][F][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring2][Ring1][Ring1][F]
|
C[C@]1(F)CCN3C[C@@H]1F.c14cnccc15.C5(F)(F)F.C34=O
| 0.25098
| 0.110464
| 0.165138
| 0.51672
| 0.005023
| 0.002276
| 0.04
| 0.000007
| 0.046046
| 0.04
| 0.091287
| 0.081029
| 0.189055
| 0.001523
| 0.101598
| 0.003452
| 0.358599
| 0.000001
| 0.101563
| 0.109375
| 0
| 0.013176
| -7.7
| -6
| -8.5
| -7.1
| -6.9
| 0.747278
|
C[C@@H](c1ccccc1Cl)N(C(=O)COC[C@@H]1CCOC1)C1CC1
|
C[C@@H]cccccc6Cl)))))))NC=O)COC[C@@H]CCOC5)))))))))CCC3
|
[C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1]
|
c18ccccc1Cl.[C@@H]17CCOC1.C2(=O)C3.C[C@H]58.N256.C16CC1.O34.C47
| 0.278388
| 0.46225
| 0.079365
| 0.50889
| 0.002008
| 0.007592
| 0.01
| 0
| 0
| 0.02
| 0.105234
| 0.102835
| 0.251208
| 0.003049
| 0.143681
| 0.052024
| 0.346767
| 0
| 0.162791
| 0.126866
| 0
| 0.014722
| -7.9
| -5.9
| -7.7
| -7.9
| -7.4
| 0.76465
|
Cn1nnc(CNC(=O)C(=O)NC2COC(C)(C)OC2)n1
|
CnnncCNC=O)C=O)NCCOCC)C)OC6)))))))))))n5
|
[C][N][N][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2][=N][Ring2][Ring1][Ring2]
|
C16COC(C)(C)OC1.Cn1nnc7n1.C3(=O)C4=O.C57.N35.N46
| 0.143369
| 0.114906
| 0.057377
| 0.524452
| 0.002441
| 0.368403
| 0.05
| 0
| 0.000296
| 0.01
| 0.103543
| 0.073214
| 0.100081
| 0.665735
| 0.133444
| 0.000025
| 0.370284
| 0
| 0.083333
| 0.099237
| 0
| 0.005728
| -7.5
| -6.9
| -7.5
| -7.1
| -7.9
| 0.624847
|
C[C@@H](NCC[C@H](O)C1CCCC1)c1ccc(-n2cnnn2)cc1
|
C[C@@H]NCC[C@H]O)CCCCC5)))))))))cccc-ncnnn5)))))cc6
|
[C][C@@H1][Branch1][#C][N][C][C][C@H1][Branch1][C][O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O]
|
c16ccc7cc1.C4C[C@@H]5O.C15CCCC1.n17cnnn1.C[C@@H]36.N34
| 0.363636
| 0.301511
| 0.140496
| 0.535033
| 0.008595
| 0.448753
| 0.01
| 0
| 0
| 0
| 0.095632
| 0.096051
| 0.269395
| 0.269708
| 0.423659
| 0.034233
| 0.386272
| 0.037151
| 0.142857
| 0.125
| 0
| 0.005044
| -8.3
| -6.5
| -7.8
| -7.2
| -8.3
| 0.819417
|
Cc1cc(NC(=O)N2CCOC[C@H]2C[C@H](C)O)c(=O)n(C)c1
|
CcccNC=O)NCCOC[C@H]6C[C@H]C)O)))))))))))c=O)nC)c6
|
[C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][Branch1]
|
Cc1cc5c(=O)n(C)c1.N14CCOC[C@H]16.C6[C@H](C)O.C34=O.N35
| 0.257576
| 0.128995
| 0.10084
| 0.521373
| 0.000589
| 0.507112
| 0
| 0
| 0
| 0.01
| 0.126582
| 0.11294
| 0.223844
| 0.523916
| 0.142062
| 0.004438
| 0.36563
| 0.000244
| 0.150794
| 0.140625
| 0
| 0.016962
| -7.6
| -7.2
| -7.8
| -7.9
| -7
| 0.860593
|
Cc1noc(C)c1CC(=O)N1CC[C@@H](CN(C)[C@@H]2CCCNC2=O)C1
|
CcnocC)c5CC=O)NCC[C@@H]CNC)[C@@H]CCCNC6=O)))))))))C5
|
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][C][N][Branch1][C][C][C@@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][Ring1][#C]
|
Cc1noc(C)c17.[C@@H]15CCCNC1=O.N13CC[C@@H]6C1.C7C3=O.N45C.C46
| 0.169935
| 0.349482
| 0.076336
| 0.519171
| 0.017332
| 0.434579
| 0.05
| 0
| 0
| 0.02
| 0.118511
| 0.098832
| 0.182085
| 0.387837
| 0.149564
| 0.005837
| 0.362303
| 0.000106
| 0.139706
| 0.147059
| 0
| 0.00011
| -8.4
| -6.7
| -8.3
| -9
| -8.4
| 0.855028
|
C#Cc1ccc(CN2CCC[C@H](c3ccnn3C)C2)cc1
|
C#CccccCNCCC[C@H]cccnn5C))))))C6)))))))cc6
|
[C][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][C@H1][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]
|
C#Cc1ccc5cc1.N14CCC[C@H]6C1.c16ccnn1C.C45
| 0.291188
| 0.308607
| 0.147826
| 0.525652
| 0.479992
| 0.000212
| 0.01
| 0
| 0
| 0.02
| 0.077615
| 0.1231
| 0.253298
| 0.000202
| 0.286299
| 0.011844
| 0.372096
| 0
| 0.196721
| 0.148438
| 0
| 0.145629
| -8
| -7.1
| -8.1
| -7.9
| -8.4
| 0.805623
|
O=C(NCCCC(=O)N1CCC[C@@H](n2ccnn2)C1)C1CC1
|
O=CNCCCC=O)NCCC[C@@H]nccnn5)))))C6)))))))))))CCC3
|
[O][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][O][C][C][C][Ring1][Ring1]
|
N14CCC[C@@H]7C1.C5CCC4=O.n17ccnn1.O=C36.C16CC1.N35
| 0.121212
| 0.306186
| 0.046875
| 0.518025
| 0.001702
| 0.451214
| 0.01
| 0
| 0
| 0
| 0.075799
| 0.074741
| 0.156098
| 0.402663
| 0.15859
| 0.004197
| 0.360571
| 0.000573
| 0.096296
| 0.064286
| 0
| 0.014494
| -7.2
| -6
| -8.4
| -7.8
| -8
| 0.786469
|
Cc1nnnn1/C(=C\c1ccccc1)C(=O)N[C@H]1CC(=O)N(C)C1=O
|
Ccnnnn5/C=C\cccccc6)))))))C=O)N[C@H]CC=O)NC)C5=O
|
[C][C][=N][N][=N][N][Ring1][Branch1][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O]
|
Cc1nnnn1C=4C2=O.[C@H]13CC(=O)N(C)C1=O.C=4c1ccccc1.N23
| 0.263889
| 0.430678
| 0.137097
| 0.536225
| 0.000059
| 0.506751
| 0
| 0
| 0.000055
| 0
| 0.06084
| 0.141465
| 0.116634
| 0.735447
| 0.304997
| 0.000997
| 0.388073
| 0
| 0.183206
| 0.138686
| 0
| 0.153416
| -8.8
| -7
| -6.4
| -7.8
| -9.3
| 0.612293
|
CCC[C@H](C)NC(=O)[C@@H](C)OC(=O)c1ccc(C)o1
|
CCC[C@H]C)NC=O)[C@@H]C)OC=O)ccccC)o5
|
[C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1]
|
c16ccc(C)o1.CCC[C@@H]5C.C3(=O)[C@H]4C.C26=O.N35.O24
| 0.266667
| 0.008114
| 0.089286
| 0.51079
| 0.000264
| 0.210163
| 0
| 0
| 0.000004
| 0
| 0.073521
| 0.081749
| 0.173913
| 0.155022
| 0.1629
| 0.035231
| 0.349638
| 0.042463
| 0.105691
| 0.141667
| 0
| 0.030276
| -6.5
| -5.9
| -7.1
| -6.7
| -6.9
| 0.803692
|
CNC(=O)NCC(=O)NC[C@@]1(O)CCN(C(=O)[C@]2(F)CCOC2)C1
|
CNC=O)NCC=O)NC[C@@]O)CCNC=O)[C@]F)CCOC5))))))C5
|
[C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@][Branch1][C][F][C][C][O][C][Ring1][=Branch1][C][Ring1][=C]
|
[C@]1%10(O)CCN6C1.[C@@]19(F)CCOC1.C7C5=O.C34=O.C69=O.CN3.N47.N58.C8%10
| 0.117647
| 0.09534
| 0.037879
| 0.509467
| 0.003334
| 0.500522
| 0.02
| 0
| 0
| 0.05
| 0.071474
| 0.053541
| 0.152809
| 0.610474
| 0.007573
| 0.000036
| 0.347639
| 0
| 0.078571
| 0.078014
| 0
| 0.004013
| -7.9
| -6.8
| -8.6
| -7.2
| -7.4
| 0.464602
|
C[C@H](CNC(=O)Cc1n[nH]c2ccccc12)N(C)CCC(F)(F)F
|
C[C@H]CNC=O)Ccn[nH]cccccc96)))))))))))))NC)CCCF)F)F
|
[C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F]
|
c17n[nH]c2ccccc12.C6CC(F)(F)F.C[C@@H]4C5.C3(=O)C7.N46C.N35
| 0.241135
| 0.161057
| 0.161017
| 0.528843
| 0.025477
| 0.128686
| 0.12
| 0
| 0
| 0.01
| 0.043956
| 0.11023
| 0.182521
| 0.083869
| 0.295468
| 0.023794
| 0.376918
| 0.037853
| 0.152672
| 0.109489
| 0
| 0.084711
| -8.1
| -7
| -8.2
| -7.7
| -7.9
| 0.812691
|
Cc1cnccc1N1CCC[C@H](CNC(=O)OC(C)(C)C)C1
|
Cccnccc6NCCC[C@H]CNC=O)OCC)C)C))))))C6
|
[C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C]
|
Cc1cnccc16.N16CCC[C@H]7C1.C4(C)(C)C.C23=O.C57.N35.O24
| 0.254682
| 0.133225
| 0.1
| 0.517617
| 0.007486
| 0.06794
| 0.05
| 0
| 0
| 0.02
| 0.110432
| 0.094024
| 0.25106
| 0.030482
| 0.141443
| 0.059724
| 0.359955
| 0.000023
| 0.131783
| 0.130769
| 0
| 0.000945
| -7.4
| -6
| -5.6
| -7.4
| -7.6
| 0.931908
|
Nc1nc2c(O)nnc(-c3ccc(Cl)cc3)c2s1
|
NcnccO)nnc-ccccCl)cc6))))))c6s9
|
[N][C][=N][C][=C][Branch1][C][O][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][=C][S][Ring1][P]
|
Nc1nc2c(O)nnc4c2s1.c14ccc(Cl)cc1
| 0.190476
| 0.36434
| 0.184466
| 0.543188
| 0.001289
| 0.402235
| 0.06
| 0.045049
| 0.22313
| 0
| 0.012658
| 0.096527
| 0.055268
| 0.372389
| 0.033444
| 0.048351
| 0.398595
| 0.001985
| 0.123967
| 0.151261
| 0
| 0.000004
| -8
| -6.2
| -5.7
| -8.4
| -8.4
| 0.714728
|
COc1ccc(-c2cc(C(F)(F)F)ccc2O)nc1
|
COcccc-cccCF)F)F))ccc6O)))))))nc6
|
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][N][=C][Ring1][P]
|
c15cc4ccc1O.c13ccc5nc1.C4(F)(F)F.CO3
| 0.283333
| 0.128357
| 0.268041
| 0.537707
| 0.00342
| 0.011867
| 0.06
| 0.00136
| 0.269146
| 0.03
| 0.025316
| 0.101086
| 0.128808
| 0.005313
| 0.158114
| 0.032409
| 0.390313
| 0
| 0.151261
| 0.159664
| 0
| 0.00085
| -8.2
| -7.2
| -8.2
| -8.3
| -8.9
| 0.907099
|
C[C@@H](c1nncn1C)N(C)C[C@H]1CCN(C(=O)C2(CN(C)C)CC2)C1
|
C[C@@H]cnncn5C))))))NC)C[C@H]CCNC=O)CCNC)C)))CC3))))C5
|
[C][C@@H1][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=C]
|
c18nncn1C.[C@H]19CCN3C1.C17%10CC1.C[C@H]48.N45C.C37=O.N6(C)C.C59.C6%10
| 0.12945
| 0.286513
| 0.045113
| 0.524531
| 0.042204
| 0.087358
| 0.03
| 0
| 0
| 0
| 0.127386
| 0.080769
| 0.183406
| 0.071011
| 0.141889
| 0.004329
| 0.370402
| 0.000002
| 0.141791
| 0.1
| 0
| 0
| -7.4
| -6.3
| -5.7
| -6.8
| -6.7
| 0.7357
|
CC[C@@]1(COC)NC(=O)N(C[C@H]2CCN(S(C)(=O)=O)C2)C1=O
|
CC[C@@]COC)))NC=O)NC[C@H]CCNSC)=O)=O))C5))))))C5=O
|
[C][C][C@@][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C@H1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][=O]
|
[C@]167NC(=O)N5C1=O.[C@H]18CCN4C1.S4(C)(=O)=O.CC6.C37.O3C.C58
| 0.126316
| 0.129526
| 0.07438
| 0.510565
| 0.00055
| 0.452047
| 0.01
| 0
| 0
| 0
| 0.125656
| 0.115155
| 0.159624
| 0.615325
| 0.007104
| 0.000656
| 0.349298
| 0
| 0.142857
| 0.141732
| 0
| 0.003746
| -6.8
| -5.5
| -5
| -6.6
| -6.3
| 0.66827
|
CC[C@H](C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)N1CCCC1=O
|
CC[C@H]C=O)NCC[C@H]NC=O)OCC)C)C)))))C5))))))NCCCC5=O
|
[C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][N][C][C][C][C][Ring1][Branch1][=O]
|
CC[C@@H]7C3=O.N13CC[C@H]6C1.N17CCCC1=O.C5(C)(C)C.C24=O.N46.O25
| 0.133333
| 0.121665
| 0.046154
| 0.506178
| 0.00169
| 0.418074
| 0
| 0
| 0
| 0
| 0.118459
| 0.08904
| 0.193939
| 0.328501
| 0.008692
| 0.013445
| 0.342668
| 0.001316
| 0.111111
| 0.10219
| 0
| 0.000023
| -7.3
| -6.1
| -7.4
| -7
| -6.3
| 0.841999
|
CO[C@H](CN[C@](C)(C(=O)O)c1ccccc1)C1CCCCC1
|
CO[C@H]CN[C@]C)C=O)O))cccccc6)))))))))CCCCCC6
|
[C][O][C@H1][Branch2][Ring1][=Branch1][C][N][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
|
[C@]46(C)C(=O)O.c16ccccc1.C15CCCCC1.[C@H]25C3.CO2.N34
| 0.345098
| 0.150816
| 0.090164
| 0.509304
| 0.004489
| 0.13026
| 0.02
| 0
| 0
| 0
| 0.116405
| 0.096963
| 0.267335
| 0.04601
| 0.168218
| 0.073533
| 0.347392
| 0.00003
| 0.15748
| 0.121212
| 0
| 0.000821
| -6.7
| -6.8
| -7.8
| -7.3
| -7
| 0.812133
|
CO[C@](C)(CNC(=O)N1CC(C)(C)[C@H]1c1cccnc1)C1CC1
|
CO[C@]C)CNC=O)NCCC)C)[C@H]4ccccnc6)))))))))))))CCC3
|
[C][O][C@][Branch1][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
|
N13CC(C)(C)[C@H]17.c17cccnc1.[C@]46(C)C5.C23=O.C16CC1.CO4.N25
| 0.284644
| 0.371768
| 0.089431
| 0.513884
| 0.004519
| 0.065826
| 0.02
| 0
| 0
| 0.02
| 0.141661
| 0.096733
| 0.221184
| 0.03233
| 0.140229
| 0.048916
| 0.354313
| 0.000054
| 0.121212
| 0.137405
| 0
| 0.000911
| -7.5
| -6.8
| -8
| -6.8
| -7.6
| 0.908098
|
CC1=C(C(=O)Nc2cnc(C(=O)O)c(Cl)c2)CCC1
|
CC=CC=O)NccncC=O)O))cCl)c6))))))))CCC5
|
[C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][C]
|
CC1=C(C3=O)CCC1.c14cnc5c(Cl)c1.C5(=O)O.N34
| 0.2249
| 0.148143
| 0.118182
| 0.514688
| 0.000804
| 0.426235
| 0.01
| 0.00003
| 0.097478
| 0.01
| 0.072548
| 0.090859
| 0.132635
| 0.260637
| 0.131843
| 0.064302
| 0.355529
| 0.011619
| 0.113821
| 0.121951
| 0
| 0.009363
| -7.8
| -6.6
| -7.8
| -7.9
| -8.5
| 0.892103
|
Cc1nonc1CN1CCCO[C@H](CNC(=O)c2nccnc2N)C1
|
Ccnonc5CNCCCO[C@H]CNC=O)cnccnc6N))))))))))C7
|
[C][C][=N][O][N][=C][Ring1][Branch1][C][N][C][C][C][O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][Ring2][Ring1][C]
|
N14CCCO[C@H]7C1.c16nccnc1N.Cc1nonc18.C36=O.C48.C57.N35
| 0.18123
| 0.334575
| 0.091603
| 0.53016
| 0.014499
| 0.531329
| 0.13
| 0
| 0
| 0
| 0.062278
| 0.090763
| 0.153846
| 0.72598
| 0.329435
| 0.000948
| 0.378908
| 0
| 0.121429
| 0.104895
| 0
| 0.022958
| -9.3
| -7.3
| -9
| -7.8
| -8.5
| 0.752214
|
N#CC1(NC(=O)[C@H]2C[C@@]23CCCOC3)Cc2ccccc2C1
|
N#CCNC=O)[C@H]C[C@@]3CCCOC6))))))))))Ccccccc6C9
|
[N][#C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C@@][Ring1][Ring1][C][C][C][O][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2]
|
N#CC15Cc2ccccc2C1.[C@H]16C[C@@]12CCCOC2.C46=O.N45
| 0.281481
| 0.131617
| 0.071429
| 0.507425
| 0.012763
| 0.153128
| 0
| 0
| 0
| 0.02
| 0.069393
| 0.083067
| 0.209847
| 0.105421
| 0.10957
| 0.019268
| 0.344554
| 0.06337
| 0.128788
| 0.111111
| 0
| 0.206682
| -8.9
| -7.2
| -8.7
| -7.7
| -8.7
| 0.907457
|
Cc1nc(CNC[C@@H](O)CNC(=O)C2CC2)n[nH]1
|
CcncCNC[C@@H]O)CNC=O)CCC3))))))))))n[nH]5
|
[C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][NH1][Ring1][P]
|
Cc1nc8n[nH]1.C5[C@@H](O)C6.C37=O.C17CC1.C48.N45.N36
| 0.230453
| 0.118836
| 0.052174
| 0.523444
| 0.006418
| 0.430505
| 0.09
| 0
| 0.000405
| 0
| 0.104664
| 0.062757
| 0.125926
| 0.647638
| 0.138388
| 0.000213
| 0.36876
| 0
| 0.062992
| 0.096774
| 0
| 0.006519
| -6.1
| -6.3
| -6.4
| -5.7
| -6.1
| 0.503583
|
CCC(=O)NCC(=O)N[C@H]1[C@@H]2CN(C(=O)c3coc(C)n3)C[C@@H]21
|
CCC=O)NCC=O)N[C@H][C@@H]CNC=O)ccocC)n5))))))C[C@@H]56
|
[C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][=N][Ring1][=C]
|
[C@@H]18[C@H]2CN6C[C@@H]12.c19coc(C)n1.CCC4=O.C7C5=O.C69=O.N47.N58
| 0.196491
| 0.357771
| 0.071429
| 0.516835
| 0.000509
| 0.476985
| 0
| 0
| 0.000002
| 0
| 0.081395
| 0.079179
| 0.165869
| 0.6756
| 0.157893
| 0.000758
| 0.358773
| 0
| 0.087591
| 0.102941
| 0
| 0.067974
| -7.7
| -6.6
| -5.8
| -7.7
| -8.1
| 0.774618
|
Cc1ccc(CNc2ccc3nc(C(N)=O)ccc3c2)o1
|
CccccCNccccncCN)=O))ccc6c%10))))))))))))o5
|
[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][O][Ring2][Ring1][Ring2]
|
c15ccc2nc6ccc2c1.Cc1ccc7o1.C6(N)=O.C47.N45
| 0.188406
| 0.401269
| 0.235849
| 0.541854
| 0.000663
| 0.46443
| 0.02
| 0
| 0.001785
| 0.01
| 0.01991
| 0.112499
| 0.113821
| 0.32238
| 0.080598
| 0.062018
| 0.396579
| 0.028941
| 0.169355
| 0.149606
| 0
| 0.176516
| -8.8
| -8.4
| -8.8
| -8.3
| -9.4
| 0.77013
|
N#C[C@@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(N)=O
|
N#C[C@@H]NS=O)=O)cccccc6)CC=O)N5))))))))))CN)=O
|
[N][#C][C@@H1][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Branch1][C][N][=O]
|
S4(=O)(=O)c1ccc2c(c1)CC(=O)N2.N#C[C@@H]3C(N)=O.N34
| 0.316667
| 0.13722
| 0.168224
| 0.521118
| 0.000487
| 0.427729
| 0.07
| 0.002953
| 0.282063
| 0.04
| 0.035358
| 0.110929
| 0.101307
| 0.687866
| 0.096196
| 0.000133
| 0.365245
| 0
| 0.14876
| 0.12
| 0
| 0.000238
| -7.8
| -6.9
| -5.6
| -7.8
| -8.8
| 0.641437
|
CCS(=O)(=O)CC(=O)NC[C@H]1CN(C(=O)c2ncc[nH]2)CCO1
|
CCS=O)=O)CC=O)NC[C@H]CNC=O)cncc[nH]5))))))CCO6
|
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][C][O][Ring1][=N]
|
CCS(=O)(=O)CC3=O.[C@H]17CN4CCO1.c16ncc[nH]1.C46=O.N35.C57
| 0.14966
| 0.131617
| 0.08871
| 0.266397
| 0.000739
| 0.498397
| 0.06
| 0
| 0.000004
| 0
| 0.068005
| 0.094964
| 0.168224
| 0.667294
| 0.144294
| 0.000139
| 0.358111
| 0
| 0.120301
| 0.094891
| 0
| 0.020357
| -7.4
| -5.8
| -6.5
| -6.3
| -7
| 0.668573
|
CC(C)(N)CCC(=O)Nc1cccc(N2CCCC2)c1
|
CCC)N)CCC=O)NcccccNCCCC5)))))c6
|
[C][C][Branch1][C][C][Branch1][C][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O]
|
CC(C)(N)CCC3=O.c14cccc5c1.N15CCCC1.N34
| 0.329218
| 0.140832
| 0.133929
| 0.520816
| 0.002027
| 0.105723
| 0.05
| 0
| 0
| 0
| 0.074893
| 0.109746
| 0.227027
| 0.059121
| 0.13463
| 0.043434
| 0.364788
| 0.001304
| 0.184874
| 0.11811
| 0
| 0.008462
| -7.3
| -6.8
| -8
| -7.5
| -8.2
| 0.868406
|
Cc1ccc(OCC(=O)N2Cc3ccc(C(=O)O)cc3C2)cc1C
|
CccccOCC=O)NCccccC=O)O))cc6C9))))))))))))cc6C
|
[C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][C]
|
N14Cc2ccc7cc2C1.Cc1ccc6cc1C.C5C4=O.C7(=O)O.O56
| 0.272401
| 0.435985
| 0.189655
| 0.521949
| 0.00399
| 0.241941
| 0
| 0
| 0
| 0
| 0.060523
| 0.132842
| 0.196621
| 0.117826
| 0.349215
| 0.06516
| 0.366501
| 0.005465
| 0.19685
| 0.224
| 0
| 0.233466
| -9.9
| -7.9
| -9.5
| -9.1
| -9.1
| 0.938397
|
COC(=O)[C@@H]1C[C@@H](N2C[C@@H](N)C[C@H]2C(=O)OC)CCN1
|
COC=O)[C@@H]C[C@@H]NC[C@@H]N)C[C@H]5C=O)OC))))))))CCN6
|
[C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][P][N][C][C@@H1][Branch1][C][N][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][Ring1][S]
|
[C@@H]16C[C@@H]5CCN1.N15C[C@@H](N)C[C@H]17.C36=O.C47=O.CO3.O4C
| 0.148148
| 0.131722
| 0.041322
| 0.506111
| 0.006448
| 0.45428
| 0.08
| 0
| 0
| 0.01
| 0.119268
| 0.061879
| 0.198953
| 0.621534
| 0.008191
| 0.000145
| 0.342567
| 0
| 0.068702
| 0.068182
| 0
| 0.004882
| -6.9
| -6.6
| -7.2
| -6.9
| -7.1
| 0.632631
|
Cc1cocc1C(=O)NC[C@@H](C)N(C)C(=O)c1n[nH]c2c1CCCC2
|
Cccocc5C=O)NC[C@@H]C)NC)C=O)cn[nH]cc5CCCC6
|
[C][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1]
|
c17n[nH]c2c1CCCC2.Cc1cocc18.C5[C@H]6C.C38=O.N46C.C47=O.N35
| 0.231293
| 0.385276
| 0.093023
| 0.534469
| 0.005754
| 0.502006
| 0.04
| 0
| 0
| 0
| 0.087912
| 0.095538
| 0.166308
| 0.537381
| 0.394636
| 0.030265
| 0.38542
| 0.017928
| 0.139706
| 0.147059
| 0
| 0.011799
| -8.8
| -7.7
| -8.6
| -7.3
| -8.6
| 0.868623
|
C[C@H]1CN(C(=O)c2cc(Cl)cs2)CC[C@H]1NCCF
|
C[C@H]CNC=O)cccCl)cs5))))))CC[C@H]6NCCF
|
[C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][C][C][C@H1][Ring1][=C][N][C][C][F]
|
C[C@H]1CN3CC[C@H]15.c16cc(Cl)cs1.C36=O.C4CF.N45
| 0.260163
| 0.122626
| 0.078261
| 0.51315
| 0.011585
| 0.002004
| 0.02
| 0
| 0.001171
| 0.02
| 0.108108
| 0.083023
| 0.23796
| 0.001439
| 0.131242
| 0.022488
| 0.353205
| 0.000001
| 0.121951
| 0.094488
| 0
| 0.037348
| -6.4
| -5.4
| -7.1
| -7
| -6.4
| 0.92751
|
CNC(=O)c1ccc(CN(C(=S)NC2CCC2)C2CC2)cc1
|
CNC=O)ccccCNC=S)NCCCC4))))))CCC3)))))cc6
|
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][N][C][=Branch1][C][=S][N][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C]
|
c17ccc8cc1.N45C(=S)N6.C16CCC1.C37=O.C15CC1.CN3.C48
| 0.291188
| 0.349215
| 0.1
| 0.521404
| 0.004098
| 0.019212
| 0.01
| 0
| 0
| 0
| 0.097561
| 0.091576
| 0.222222
| 0.010959
| 0.141443
| 0.022913
| 0.365677
| 0.000276
| 0.140625
| 0.148438
| 0
| 0.038746
| -7.3
| -6.3
| -5.7
| -6.7
| -7
| 0.818897
|
CN(CC1(O)CCCC1)C(=O)c1cnn(-c2ccc(F)cc2)c1
|
CNCCO)CCCC5))))))C=O)ccnn-ccccF)cc6))))))c5
|
[C][N][Branch1][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N]
|
c17ccc(F)cc1.C16(O)CCCC1.c15cnn7c1.CN34.C35=O.C46
| 0.296296
| 0.330719
| 0.182609
| 0.535352
| 0.000939
| 0.113074
| 0.02
| 0
| 0.000001
| 0
| 0.072291
| 0.103304
| 0.173241
| 0.063501
| 0.325102
| 0.033901
| 0.386755
| 0.028764
| 0.181102
| 0.143939
| 0
| 0.224127
| -8.8
| -6.7
| -8.4
| -8.2
| -9.2
| 0.941773
|
COc1cccc(-c2nc(-c3ncoc3C)no2)c1O
|
COccccc-cnc-cncoc5C))))))no5)))))c6O
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][N][=C][O][C][=Ring1][Branch1][C][=N][O][Ring1][O][=C][Ring1][P][O]
|
c14cccc6c1O.c16nc5no1.c15ncoc1C.CO4
| 0.229885
| 0.393919
| 0.132743
| 0.553657
| 0.000811
| 0.45064
| 0.1
| 0.000184
| 0.135335
| 0
| 0.036145
| 0.112092
| 0.108374
| 0.574928
| 0.066073
| 0.038368
| 0.414414
| 0.012561
| 0.136
| 0.172131
| 0
| 0.002666
| -7.8
| -7.4
| -7.8
| -8.2
| -8.1
| 0.782429
|
CO[C@](C)(C(=O)N1CCC2(CC1)OCCCO2)C1CC1
|
CO[C@]C)C=O)NCCCCC6))OCCCO6))))))))))CCC3
|
[C][O][C@][Branch1][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][C][Ring1][Ring1]
|
N13CCC2(CC1)OCCCO2.[C@]45(C)C3=O.C15CC1.CO4
| 0.114695
| 0.252982
| 0.03252
| 0.502992
| 0.002147
| 0.026327
| 0.02
| 0
| 0
| 0
| 0.117698
| 0.059226
| 0.215168
| 0.019994
| 0.006954
| 0.007182
| 0.337855
| 0.00023
| 0.076336
| 0.075758
| 0
| 0.002296
| -6.8
| -5.4
| -7.2
| -6.4
| -6
| 0.788401
|
C=CCC1(C(=O)NC[C@@H]2CCCCN2c2cccc(F)n2)CCC1
|
C=CCCC=O)NC[C@@H]CCCCN6cccccF)n6)))))))))))))))CCC4
|
[C][=C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][C][C][Ring2][Ring1][Branch1]
|
[C@@H]17CCCCN15.c15cccc(F)n1.C168CCC1.C=CC8.C36=O.N34.C47
| 0.204082
| 0.32691
| 0.085938
| 0.515038
| 0.008959
| 0.021824
| 0.06
| 0
| 0
| 0.01
| 0.074554
| 0.088192
| 0.222724
| 0.008002
| 0.137325
| 0.06932
| 0.356058
| 0
| 0.133333
| 0.107914
| 0
| 0.002147
| -7.5
| -7.5
| -8.4
| -7.6
| -9.1
| 0.641411
|
Cc1cc(C(=O)N2Cc3ccc([N+](=O)[O-])cc3C2)no1
|
CcccC=O)NCcccc[N+]=O)[O-]))cc6C9))))))))))no5
|
[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][N][=N][O][Ring2][Ring1][Ring1]
|
N14Cc2ccc([N+](=O)[O-])cc2C1.Cc1cc5no1.C45=O
| 0.269841
| 0.382821
| 0.165138
| 0.527351
| 0.001382
| 0.488768
| 0.01
| 0.000184
| 0.135335
| 0.09
| 0.047818
| 0.117141
| 0.123333
| 0.53282
| 0.259281
| 0.026222
| 0.374663
| 0.034047
| 0.146341
| 0.145161
| 0
| 0.002679
| -8.7
| -7
| -8.2
| -8.7
| -9
| 0.616649
|
CC(C)C[C@H]1CCCN1S(=O)(=O)CCC1(C)CC1
|
CCC)C[C@H]CCCN5S=O)=O)CCCC)CC3
|
[C][C][Branch1][C][C][C][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2]
|
[C@H]13CCCN12.S2(=O)(=O)CC4.CC(C)C3.C14(C)CC1
| 0.160643
| 0.10247
| 0.0625
| 0.501199
| 0.001103
| 0.004739
| 0.05
| 0
| 0
| 0
| 0.175412
| 0.074053
| 0.139194
| 0.002615
| 0.007984
| 0.02692
| 0.335145
| 0
| 0.136752
| 0.107438
| 0
| 0.000278
| -6.2
| -4.5
| -6.9
| -6.9
| -6.5
| 0.745761
|
C[C@H]1CN(C(=O)c2cnnn2C)C[C@@H]1NC(=O)C(C)(C)C
|
C[C@H]CNC=O)ccnnn5C)))))))C[C@@H]5NC=O)CC)C)C
|
[C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C][C][C@@H1][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C]
|
C[C@H]1CN3C[C@@H]15.c16cnnn1C.C4(=O)C(C)(C)C.C36=O.N45
| 0.179775
| 0.115852
| 0.067227
| 0.51993
| 0.000759
| 0.36292
| 0.02
| 0
| 0
| 0.01
| 0.103896
| 0.083978
| 0.148507
| 0.407675
| 0.13463
| 0.002271
| 0.36345
| 0.000038
| 0.093023
| 0.083969
| 0
| 0.010957
| -7.8
| -6.2
| -7.6
| -7.4
| -7.1
| 0.85767
|
O=C1CCC[C@@H](CNC(=O)N[C@@H]2CCCC[C@H]2O)N1
|
O=CCCC[C@@H]CNC=O)N[C@@H]CCCC[C@H]6O)))))))))))N6
|
[O][=C][C][C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][N][Ring2][Ring1][C]
|
O=C1CCC[C@@H]7N1.[C@@H]16CCCC[C@H]1O.C34=O.C57.N35.N46
| 0.133333
| 0.093821
| 0.02459
| 0.505518
| 0.002162
| 0.494372
| 0.04
| 0
| 0
| 0.03
| 0.127657
| 0.058828
| 0.152889
| 0.537043
| 0.00823
| 0.001943
| 0.341671
| 0.000002
| 0.061069
| 0.085271
| 0
| 0.005376
| -7.7
| -7.1
| -8.6
| -7.4
| -8.1
| 0.592086
|
O=C(C[C@H]1CNCCO1)NCCNC(=O)c1cc[nH]n1
|
O=CC[C@H]CNCCO6)))))))NCCNC=O)ccc[nH]n5
|
[O][=C][Branch1][#Branch2][C][C@H1][C][N][C][C][O][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1]
|
[C@H]17CNCCO1.c16cc[nH]n1.O=C2C7.C4C5.C36=O.N24.N35
| 0.209738
| 0.130065
| 0.057377
| 0.518363
| 0.004171
| 0.486883
| 0.02
| 0
| 0.00014
| 0
| 0.059748
| 0.075799
| 0.139983
| 0.665735
| 0.128357
| 0.000096
| 0.361081
| 0
| 0.083333
| 0.099237
| 0
| 0.014706
| -7.3
| -6.3
| -7
| -6.8
| -6.8
| 0.48139
|
C=C(C)CN(CC)C(=O)CN[C@H](CCCC)C1CCC1
|
C=CC)CNCC))C=O)CN[C@H]CCCC))))CCCC4
|
[C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C@H1][Branch1][Branch1][C][C][C][C][C][C][C][C][Ring1][Ring2]
|
[C@H]67CCCC.C=C(C)C3.C2(=O)C5.C17CCC1.N234.C4C.N56
| 0.20155
| 0.006079
| 0.01626
| 0.501905
| 0.001943
| 0.001955
| 0.02
| 0
| 0
| 0
| 0.129076
| 0.053366
| 0.224599
| 0.000963
| 0.008697
| 0.034499
| 0.336212
| 0
| 0.077519
| 0.068702
| 0
| 0.000001
| -6
| -5.6
| -6.2
| -6
| -6.2
| 0.622357
|
COCC1(S(=O)(=O)NC(=O)[C@@]2(F)CCOC2)CC1
|
COCCS=O)=O)NC=O)[C@@]F)CCOC5))))))))CC3
|
[C][O][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][O][C][Ring1][=Branch1][C][C][Ring1][#C]
|
C17(S5(=O)=O)CC1.[C@]16(F)CCOC1.C36=O.CO4.C47.N35
| 0.108527
| 0.096196
| 0.0625
| 0.508862
| 0.001191
| 0.316446
| 0.03
| 0.000001
| 0.020433
| 0.01
| 0.079706
| 0.060377
| 0.077193
| 0.421181
| 0.006688
| 0.000711
| 0.346724
| 0
| 0.090164
| 0.089431
| 0
| 0.001009
| -5.9
| -4.9
| -6.6
| -5.8
| -6.5
| 0.750592
|
C[C@@H]1CN(Cc2cc(Br)cc(F)c2O)C[C@H](C)O1
|
C[C@@H]CNCcccBr)ccF)c6O))))))))C[C@H]C)O6
|
[C][C@@H1][C][N][Branch1][P][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][C][C@H1][Branch1][C][C][O][Ring1][P]
|
c14cc(Br)cc(F)c1O.C[C@@H]1CN3C[C@H](C)O1.C34
| 0.383562
| 0.108013
| 0.090909
| 0.517235
| 0.00774
| 0.001996
| 0
| 0
| 0.00493
| 0
| 0.09759
| 0.084592
| 0.193732
| 0.001435
| 0.104753
| 0.023203
| 0.359377
| 0.000001
| 0.116667
| 0.134454
| 0
| 0.0282
| -7.7
| -5.7
| -7.5
| -7.4
| -7.6
| 0.910029
|
Cn1[nH]c(CN2CCOC[C@@H]2CNC(=O)c2cnccn2)nc1=O
|
Cn[nH]cCNCCOC[C@@H]6CNC=O)ccnccn6))))))))))))))))nc5=O
|
[C][N][NH1][C][Branch2][Ring1][Branch2][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][Ring2][Ring1][=Branch1][=O]
|
Cn1[nH]c8nc1=O.N14CCOC[C@@H]17.c16cnccn1.C36=O.C48.C57.N35
| 0.171617
| 0.338384
| 0.085271
| 0.537894
| 0.011125
| 0.527696
| 0.05
| 0
| 0.000003
| 0.05
| 0.06913
| 0.118105
| 0.149123
| 0.729811
| 0.319941
| 0.000082
| 0.390595
| 0
| 0.132353
| 0.123188
| 0
| 0.036353
| -7.7
| -7.8
| -7.2
| -7.7
| -7.7
| 0.68555
|
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