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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C[C@H](O)C(F)(F)F)[C@H]1CCN(c2c(F)cccc2F)C1=O
|
CNC[C@H]O)CF)F)F))))[C@H]CCNccF)cccc6F)))))))C5=O
|
[C][N][Branch1][=C][C][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O]
|
c15c(F)cccc1F.C3[C@H](O)C(F)(F)F.[C@H]14CCN5C1=O.CN34
| 0.291188
| 0.123611
| 0.168142
| 0.517365
| 0.005078
| 0.015286
| 0.05
| 0
| 0.003336
| 0.01
| 0.090709
| 0.103827
| 0.213953
| 0.011882
| 0.105324
| 0.001667
| 0.359574
| 0.001249
| 0.149606
| 0.130769
| 0
| 0.076044
| -7.4
| -6.8
| -8.1
| -7.6
| -7.7
| 0.853465
|
Cc1cccc(-c2ccc(CNS(=O)(=O)[C@@H]3CCOC3)cc2)c1
|
Cccccc-ccccCNS=O)=O)[C@@H]CCOC5))))))))cc6))))))c6
|
[C][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][=Branch1]
|
S5(=O)(=O)[C@@H]1CCOC1.Cc1cccc7c1.c17ccc6cc1.C46.N45
| 0.275362
| 0.367315
| 0.280374
| 0.519452
| 0.000179
| 0.083626
| 0.06
| 0
| 0
| 0.04
| 0.078735
| 0.131193
| 0.149533
| 0.040175
| 0.280607
| 0.04819
| 0.362728
| 0.001193
| 0.217742
| 0.1875
| 0
| 0.133634
| -9.2
| -6.9
| -9.1
| -9.1
| -9.9
| 0.916434
|
CCN(CC)CCC[C@H](C)N(C(C)C)[C@@H]1CCCNC1
|
CCNCC))CCC[C@H]C)NCC)C))[C@@H]CCCNC6
|
[C][C][N][Branch1][Ring1][C][C][C][C][C][C@H1][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][C][C][C][N][C][Ring1][=Branch1]
|
C4CC[C@@H]5C.[C@@H]17CCCNC1.N234.N567.C6(C)C.CC2.C3C
| 0.199234
| 0.005244
| 0.008
| 0.505118
| 0.020768
| 0.000089
| 0.08
| 0
| 0
| 0.03
| 0.125943
| 0.054885
| 0.130653
| 0.000091
| 0.007718
| 0.011621
| 0.341067
| 0
| 0.076923
| 0.076336
| 0
| 0
| -5.9
| -5.3
| -6.2
| -6.1
| -5
| 0.701702
|
CCn1nc(C)c(NC(=O)[C@@H]2CCO[C@@H]2C(C)C)c1C
|
CCnncC)cNC=O)[C@@H]CCO[C@@H]5CC)C)))))))))c5C
|
[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][P][C]
|
n16nc(C)c4c1C.[C@@H]15CCO[C@@H]17.C35=O.C7(C)C.CC6.N34
| 0.20155
| 0.122106
| 0.077586
| 0.517111
| 0.001095
| 0.060917
| 0
| 0
| 0
| 0
| 0.143373
| 0.078325
| 0.17138
| 0.046594
| 0.145955
| 0.029076
| 0.35919
| 0.002286
| 0.085938
| 0.12
| 0
| 0.005022
| -7
| -6.3
| -7.2
| -7
| -7
| 0.92107
|
C=CCN1CC[C@H]2CCN(C(=O)c3[nH]nnc3-c3ccccc3)C[C@@H]21
|
C=CCNCC[C@H]CCNC=O)c[nH]nnc5-cccccc6))))))))))))C[C@@H]69
|
[C][=C][C][N][C][C][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][NH1][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1]
|
N15CC[C@H]2CCN4C[C@@H]21.c16[nH]nnc17.c17ccccc1.C=CC5.C46=O
| 0.20915
| 0.140103
| 0.107692
| 0.518322
| 0.070962
| 0.226683
| 0.08
| 0
| 0
| 0.04
| 0.073684
| 0.12011
| 0.186441
| 0.137446
| 0.353553
| 0.029022
| 0.36102
| 0.029882
| 0.18797
| 0.104167
| 0
| 0.028725
| -9.1
| -7.2
| -6.2
| -8.5
| -8.2
| 0.868825
|
CCC(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(F)c[nH]1
|
CCC=O)N[C@H]C[C@H]CC[C@@H]C7)N5C=O)cccF)c[nH]5
|
[C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][NH1][Ring1][=Branch1]
|
[C@H]15C[C@H]2CC[C@@H](C1)N24.c16cc(F)c[nH]1.CCC3=O.C46=O.N35
| 0.190476
| 0.352089
| 0.083333
| 0.514678
| 0.013506
| 0.192908
| 0.01
| 0
| 0.000007
| 0.02
| 0.113228
| 0.091944
| 0.222793
| 0.13095
| 0.166037
| 0.01864
| 0.355514
| 0.109715
| 0.107692
| 0.090226
| 0
| 0.093781
| -7.3
| -7
| -7.9
| -8
| -7.5
| 0.892462
|
COC1(C(=O)NCCOc2ccc(C)cc2)CCCCC1
|
COCC=O)NCCOccccC)cc6)))))))))))CCCCC6
|
[C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring2][Ring1][Ring1]
|
C148CCCCC1.c16ccc(C)cc1.C38=O.C7C5.CO4.N37.O56
| 0.275862
| 0.152099
| 0.149123
| 0.511605
| 0.000017
| 0.028178
| 0
| 0
| 0
| 0.01
| 0.081832
| 0.097518
| 0.269542
| 0.015318
| 0.13722
| 0.03776
| 0.350869
| 0.00005
| 0.150794
| 0.216667
| 0
| 0.007022
| -7.5
| -6.1
| -7.7
| -7.2
| -7.8
| 0.819881
|
CC(C)c1occc1C(=O)NCC[C@H](C)N[C@H](C)c1ncccn1
|
CCC)coccc5C=O)NCC[C@H]C)N[C@H]C)cncccn6
|
[C][C][Branch1][C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=N][Ring1][=Branch1]
|
c17occc16.c18ncccn1.C3C[C@@H]4C.CC7C.C26=O.[C@H]58C.N23.N45
| 0.307692
| 0.134595
| 0.095238
| 0.52837
| 0.015706
| 0.433423
| 0.01
| 0
| 0
| 0.01
| 0.060523
| 0.079902
| 0.194053
| 0.263068
| 0.336011
| 0.079837
| 0.376204
| 0.000767
| 0.117647
| 0.116788
| 0
| 0.00242
| -7
| -6.8
| -7.7
| -6.9
| -7
| 0.777412
|
CCOCC(=O)N1CCOC[C@H]1CNC(=O)Cn1ncnn1
|
CCOCC=O)NCCOC[C@H]6CNC=O)Cnncnn5
|
[C][C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1]
|
N12CCOC[C@H]18.n17ncnn1.C5C2=O.C3(=O)C7.CC4.O45.C68.N36
| 0.121212
| 0.136766
| 0.046875
| 0.53105
| 0.001952
| 0.47077
| 0.02
| 0
| 0.000006
| 0.01
| 0.063322
| 0.079727
| 0.141509
| 0.65117
| 0.149532
| 0.000028
| 0.380253
| 0
| 0.088235
| 0.07971
| 0
| 0.008698
| -6.5
| -6.2
| -7
| -6.6
| -6.5
| 0.622762
|
COC(=O)C1=NOC2(CCN(Cc3nc(C)cs3)CC2)C1
|
COC=O)C=NOCCCNCcncC)cs5))))))CC6)))))C5
|
[C][O][C][=Branch1][C][=O][C][=N][O][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][=N][C][Ring1][P]
|
C4(=O)C1=NOC2(CCN5CC2)C1.c16nc(C)cs1.CO4.C56
| 0.188406
| 0.363636
| 0.07377
| 0.521185
| 0.013288
| 0.160961
| 0.02
| 0
| 0.000057
| 0.01
| 0.081832
| 0.085046
| 0.175527
| 0.129082
| 0.122106
| 0.014644
| 0.365346
| 0.067412
| 0.132813
| 0.123077
| 0
| 0.075074
| -7
| -6.7
| -7.7
| -6.9
| -7.3
| 0.795797
|
CCN1C[C@@H](O)[C@H](NC(=O)c2cn(C)c(=O)n(C)c2=O)C1
|
CCNC[C@@H]O)[C@H]NC=O)ccnC)c=O)nC)c6=O)))))))))C5
|
[C][C][N][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=Branch2][=O][C][Ring2][Ring1][Ring1]
|
c16cn(C)c(=O)n(C)c1=O.N14C[C@@H]5[C@H](O)C1.C36=O.CC4.N35
| 0.232558
| 0.126182
| 0.067227
| 0.522125
| 0.014753
| 0.516715
| 0
| 0
| 0.000014
| 0.01
| 0.125656
| 0.110423
| 0.178218
| 0.691525
| 0.144622
| 0.000019
| 0.366767
| 0
| 0.128
| 0.126984
| 0
| 0.027236
| -7.3
| -7.1
| -7
| -7.9
| -7.1
| 0.6646
|
O=C([C@@H]1CC(=O)N(c2cn[nH]c2)C1)N1C[C@H]2CCC[C@@H](C2)C1
|
O=C[C@@H]CC=O)Nccn[nH]c5)))))C5)))))NC[C@H]CCC[C@@H]C6)C8
|
[O][=C][Branch2][Ring1][Ring2][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O][N][C][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2]
|
N13C[C@H]2CCC[C@@H](C2)C1.[C@@H]14CC(=O)N5C1.c15cn[nH]c1.O=C34
| 0.14966
| 0.101641
| 0.071429
| 0.509886
| 0.00687
| 0.27386
| 0.03
| 0
| 0
| 0.04
| 0.107143
| 0.090232
| 0.180523
| 0.187584
| 0.139633
| 0.010224
| 0.348273
| 0.032826
| 0.087591
| 0.079137
| 0
| 0.045015
| -9.2
| -8
| -8.8
| -9.1
| -8.5
| 0.897818
|
O=C(NCc1cocn1)NC[C@H](O)c1ccc(Cl)c(F)c1
|
O=CNCccocn5)))))))NC[C@H]O)ccccCl)cF)c6
|
[O][=C][Branch1][#Branch2][N][C][C][=C][O][C][=N][Ring1][Branch1][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2]
|
c17ccc(Cl)c(F)c1.c16cocn1.C5[C@@H]7O.O=C23.N24.C46.N35
| 0.298039
| 0.143681
| 0.130435
| 0.542561
| 0.001686
| 0.482105
| 0.02
| 0.000007
| 0.075916
| 0.04
| 0.023256
| 0.081877
| 0.151134
| 0.504885
| 0.256074
| 0.027288
| 0.397647
| 0.11348
| 0.116279
| 0.115385
| 0
| 0.01578
| -7.6
| -7.1
| -8.1
| -7.8
| -8.4
| 0.787616
|
CCOC[C@H](O)CN1CCC[C@@H]1C(=O)NCC(=O)OC
|
CCOC[C@H]O)CNCCC[C@@H]5C=O)NCC=O)OC
|
[C][C][O][C][C@H1][Branch1][C][O][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C]
|
N16CCC[C@@H]18.C5[C@H](O)C6.C7C2=O.C38=O.CC4.O45.N37.O2C
| 0.148148
| 0.00774
| 0.032787
| 0.507616
| 0.002422
| 0.503519
| 0.01
| 0
| 0
| 0
| 0.11239
| 0.065014
| 0.215633
| 0.55327
| 0.009112
| 0.000294
| 0.344842
| 0
| 0.085271
| 0.084615
| 0
| 0.002066
| -5.8
| -4.7
| -5.9
| -5.9
| -6.1
| 0.564999
|
C=CCN(CC=C)C(=O)CN[C@H]1CCN(C(=O)[C@@H](C)OC)[C@H]1C
|
C=CCNCC=C)))C=O)CN[C@H]CCNC=O)[C@@H]C)OC))))[C@H]5C
|
[C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][N][C@H1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C@H1][Ring1][O][C]
|
[C@H]18CCN3[C@H]1C.C3(=O)[C@H]4C.C2(=O)C7.C=CC5.N256.C6C=C.N78.O4C
| 0.168421
| 0.00637
| 0.031008
| 0.505447
| 0.002055
| 0.13169
| 0.01
| 0
| 0
| 0.02
| 0.115122
| 0.057779
| 0.17094
| 0.101536
| 0.008375
| 0.003516
| 0.341564
| 0.000013
| 0.097015
| 0.080292
| 0
| 0.000033
| -6.5
| -4.9
| -6.7
| -6.4
| -6.5
| 0.637745
|
Cc1nc(=NC(=O)c2cnc3n2[C@H](C)CCC3)o[nH]1
|
Ccnc=NC=O)ccncn5[C@H]C)CCC6)))))))))))o[nH]5
|
[C][C][=N][C][=Branch2][Ring1][=Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][C][C][Ring1][#Branch1][O][NH1][Ring2][Ring1][C]
|
c14cnc2n1[C@H](C)CCC2.Cc1nc(=NC4=O)o[nH]1
| 0.219608
| 0.331918
| 0.086957
| 0.537707
| 0.006166
| 0.439607
| 0.1
| 0.000001
| 0.02175
| 0.02
| 0.113899
| 0.090709
| 0.156028
| 0.583532
| 0.325875
| 0.007499
| 0.390313
| 0.007985
| 0.094488
| 0.12
| 0
| 0.011907
| -7.2
| -7
| -7.9
| -7.5
| -7.1
| 0.83334
|
CN1C[C@@H](C(=O)N(CCO)CCNC(=O)c2ncccn2)CC1=O
|
CNC[C@@H]C=O)NCCO)))CCNC=O)cncccn6))))))))))))CC5=O
|
[C][N][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][=O]
|
CN1C[C@@H]9CC1=O.c18ncccn1.C39=O.N356.C5CO.C6C7.C48=O.N47
| 0.206186
| 0.139045
| 0.078125
| 0.51555
| 0.001537
| 0.57502
| 0.04
| 0
| 0
| 0.02
| 0.070675
| 0.105982
| 0.182772
| 0.695789
| 0.137891
| 0.00008
| 0.35683
| 0
| 0.117647
| 0.108696
| 0
| 0.042602
| -7.4
| -6.7
| -7.4
| -7.1
| -7.3
| 0.626833
|
O=C(Nc1ccccc1-c1nn[nH]n1)c1nc2ccccc2o1
|
O=CNcccccc6-cnn[nH]n5))))))))))))cncccccc6o9
|
[O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2]
|
c15nc2ccccc2o1.c14ccccc16.c16nn[nH]n1.O=C35.N34
| 0.12945
| 0.147152
| 0.168067
| 0.564503
| 0.000228
| 0.463684
| 0.06
| 0.000002
| 0.015184
| 0.02
| 0
| 0.113213
| 0.041408
| 0.637996
| 0.003153
| 0.032243
| 0.430804
| 0.000563
| 0.186047
| 0.124088
| 0
| 0.00481
| -9.4
| -8.2
| -7
| -8.7
| -9.7
| 0.600516
|
CCc1nnc(CNC[C@@H]2CCCCN2C(=O)c2ccn(C)n2)n1C
|
CCcnncCNC[C@@H]CCCCN6C=O)cccnC)n5)))))))))))))))n5C
|
[C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C]
|
c18nnc9n1C.[C@@H]17CCCCN13.c16ccn(C)n1.C36=O.CC8.C49.N45.C57
| 0.228956
| 0.360237
| 0.083969
| 0.5327
| 0.004694
| 0.476829
| 0.03
| 0
| 0
| 0
| 0.098295
| 0.112456
| 0.208517
| 0.427586
| 0.416598
| 0.005813
| 0.382747
| 0.000187
| 0.147059
| 0.105634
| 0
| 0.00019
| -7.9
| -7.3
| -7.7
| -7.4
| -7.2
| 0.841076
|
COC(=O)N1CC(NC(=O)NCC(=O)N(C)C)C1
|
COC=O)NCCNC=O)NCC=O)NC)C)))))))C4
|
[C][O][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][=C]
|
N13CC8C1.C7C6=O.C23=O.C45=O.N6(C)C.CO2.N48.N57
| 0.144578
| 0.006534
| 0.035088
| 0.503577
| 0.000733
| 0.412956
| 0.01
| 0
| 0.002023
| 0.01
| 0.09325
| 0.055188
| 0.10989
| 0.56041
| 0.008024
| 0.000135
| 0.338739
| 0
| 0.1
| 0.081301
| 0
| 0.002619
| -6.5
| -6.6
| -6.1
| -6.2
| -6.3
| 0.666687
|
CN(C(=O)c1cncnc1)C1CC(NC(=O)Cn2ncnn2)C1
|
CNC=O)ccncnc6)))))))CCCNC=O)Cnncnn5))))))))C4
|
[C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][Ring1][=N]
|
c17cncnc1.C15CC6C1.n18ncnn1.C4(=O)C8.CN35.C37=O.N46
| 0.194444
| 0.330719
| 0.079365
| 0.530691
| 0.001836
| 0.479398
| 0.12
| 0
| 0.000296
| 0.06
| 0.068182
| 0.07263
| 0.147105
| 0.690457
| 0.352089
| 0.000151
| 0.37971
| 0
| 0.102941
| 0.086331
| 0
| 0.016054
| -7.7
| -6.9
| -7.7
| -7.2
| -7.7
| 0.741944
|
C[C@@H]1CC[C@H](C(=O)N2CCO[C@H](CNCc3nc(=O)n(C)[nH]3)C2)O1
|
C[C@@H]CC[C@H]C=O)NCCO[C@H]CNCcnc=O)nC)[nH]5))))))))C6)))))))O5
|
[C][C@@H1][C][C][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][P][C][N][C][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][NH1][Ring1][#Branch1][C][Ring1][S][O][Ring2][Ring1][#Branch1]
|
N14CCO[C@H]8C1.c19nc(=O)n(C)[nH]1.C[C@@H]1CC[C@H]7O1.C47=O.C58.N56.C69
| 0.173333
| 0.300376
| 0.05303
| 0.528553
| 0.002663
| 0.501046
| 0.05
| 0
| 0
| 0.01
| 0.121252
| 0.103883
| 0.194896
| 0.65435
| 0.150816
| 0.000202
| 0.37648
| 0
| 0.116788
| 0.1
| 0
| 0.001573
| -8.2
| -7.3
| -8
| -7.8
| -7.3
| 0.712993
|
C#CCO[C@H](C)C(=O)N1CC[C@](O)(CNC(=O)[C@H]2[C@@H]3COC[C@@H]32)C1
|
C#CCO[C@H]C)C=O)NCC[C@]O)CNC=O)[C@H][C@@H]COC[C@@H]56)))))))))C5
|
[C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][O][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][S]
|
N14CC[C@@]%10(O)C1.[C@@H]19[C@H]2COC[C@@H]12.[C@@H]7(C)C4=O.C#CC6.C59=O.O67.C8%10.N58
| 0.130719
| 0.287588
| 0.029851
| 0.509469
| 0.002205
| 0.476692
| 0.01
| 0
| 0
| 0.01
| 0.102815
| 0.059536
| 0.169312
| 0.510604
| 0.008404
| 0.000189
| 0.347642
| 0
| 0.078014
| 0.092857
| 0
| 0.005496
| -7.5
| -6
| -7.2
| -6.8
| -7.5
| 0.607457
|
Cc1cnc2nc(-c3ccc4c(c3)CCC4=O)[nH]cc1-2
|
Cccncnc-cccccc6)CCC5=O)))))))))[nH]cc9-6
|
[C][C][=C][N][=C][N][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=O][NH1][C][=C][Ring2][Ring1][Ring1][Ring1][S]
|
Cc1cnc2nc5[nH]cc1-2.c15ccc2c(c1)CCC2=O
| 0.245211
| 0.134894
| 0.183486
| 0.562389
| 0.005727
| 0.102037
| 0.33
| 0
| 0.00921
| 0.07
| 0.051434
| 0.142566
| 0.1489
| 0.050196
| 0.065808
| 0.052296
| 0.427609
| 0.001647
| 0.162602
| 0.180328
| 0
| 0.053961
| -9.1
| -7
| -9.5
| -9.4
| -10
| 0.733818
|
CC[C@@H](C)[C@H](NS(C)(=O)=O)C(=O)NCC(N)=O
|
CC[C@@H]C)[C@H]NSC)=O)=O)))C=O)NCCN)=O
|
[C][C][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O]
|
CC[C@@H](C)[C@H]2C1=O.S4(C)(=O)=O.C3C(N)=O.N24.N13
| 0.17094
| 0.000043
| 0.065421
| 0.504875
| 0.00092
| 0.304071
| 0.006667
| 0
| 0.000898
| 0.02
| 0.066256
| 0.039093
| 0.088643
| 0.625086
| 0.007668
| 0.000067
| 0.3407
| 0
| 0.084746
| 0.057377
| 0
| 0.00087
| -6
| -5.5
| -6.1
| -5.8
| -5.6
| 0.521612
|
C[C@@H](NC(=O)N1CCC(OC2CCCC2)CC1)C1CCC1
|
C[C@@H]NC=O)NCCCOCCCCC5))))))CC6))))))))CCCC4
|
[C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][N][C][C][C][C][Ring1][Ring2]
|
N14CCC5CC1.C16CCCC1.C18CCC1.C[C@@H]78.C34=O.N37.O56
| 0.109966
| 0.214013
| 0.023438
| 0.504406
| 0.004372
| 0.009716
| 0
| 0
| 0
| 0
| 0.109721
| 0.051111
| 0.181662
| 0.004289
| 0.008452
| 0.043079
| 0.339992
| 0
| 0.066176
| 0.042857
| 0
| 0.00001
| -7.8
| -5.7
| -7.9
| -7.6
| -7.8
| 0.864024
|
O=C(OCc1ccc(OCc2cccnc2)cc1)C1(O)CCC1
|
O=COCccccOCccccnc6))))))))cc6))))))))CO)CCC4
|
[O][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Branch1][C][O][C][C][C][Ring1][Branch1]
|
c18ccc6cc1.c19cccnc1.C17(O)CCC1.O=C37.O34.C48.O56.C59
| 0.311111
| 0.391441
| 0.151261
| 0.521986
| 0.000138
| 0.283373
| 0.02
| 0
| 0.000001
| 0.02
| 0.059131
| 0.103304
| 0.221662
| 0.159169
| 0.309839
| 0.047322
| 0.366557
| 0.03587
| 0.161538
| 0.225806
| 0
| 0.225265
| -7.3
| -7.1
| -5.8
| -7.7
| -8.7
| 0.830313
|
CCO[C@H]1C[C@H](NC(=O)C(=O)NCC(=O)N(C)C)C12CCCCC2
|
CCO[C@H]C[C@H]NC=O)C=O)NCC=O)NC)C))))))))C4CCCCC6
|
[C][C][O][C@H1][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][S][C][C][C][C][C][Ring1][=Branch1]
|
[C@H]17C[C@H]9C12CCCCC2.C3(=O)C4=O.C8C5=O.N5(C)C.CC6.O67.N39.N48
| 0.132013
| 0.125935
| 0.022388
| 0.510301
| 0.001064
| 0.526088
| 0.01
| 0
| 0
| 0
| 0.110959
| 0.060692
| 0.239316
| 0.505906
| 0.009283
| 0.002867
| 0.3489
| 0.000001
| 0.10219
| 0.093525
| 0
| 0.000021
| -7.6
| -6.7
| -7.7
| -7.6
| -6.8
| 0.711435
|
CN(Cc1cc(Cl)nc(C(F)(F)F)c1)[C@]1(C)CCCNC1
|
CNCcccCl)ncCF)F)F))c6)))))))[C@]C)CCCNC6
|
[C][N][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][C][Cl][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C@][Branch1][C][C][C][C][C][N][C][Ring1][#Branch1]
|
c15cc4nc(Cl)c1.[C@@]13(C)CCCNC1.C4(F)(F)F.CN23.C25
| 0.305221
| 0.110014
| 0.163636
| 0.521672
| 0.017966
| 0.000851
| 0.08
| 0
| 0.000061
| 0.01
| 0.084941
| 0.079203
| 0.177778
| 0.000535
| 0.094986
| 0.017883
| 0.366082
| 0
| 0.11811
| 0.117188
| 0
| 0.059706
| -8.1
| -6.5
| -8.3
| -8.2
| -8.5
| 0.865611
|
Cc1cc(NC[C@H]2CCCN2C(=O)CCCC(C)C)ncn1
|
CcccNC[C@H]CCCN5C=O)CCCCC)C)))))))))))))ncn6
|
[C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][=N][C][=N][Ring2][Ring1][Branch1]
|
C3(=O)CCCC(C)C.Cc1cc5ncn1.[C@H]16CCCN13.N45.C46
| 0.234432
| 0.132682
| 0.081301
| 0.525987
| 0.003301
| 0.105602
| 0.09
| 0
| 0
| 0.02
| 0.130289
| 0.086534
| 0.246154
| 0.044447
| 0.154768
| 0.059787
| 0.372603
| 0.000056
| 0.122137
| 0.104478
| 0
| 0.000232
| -7.3
| -6
| -7.5
| -7.1
| -7.4
| 0.84101
|
CC[C@@H](C)CN1C[C@@H]2[C@@H](CNC(=O)c3ncccc3O)[C@@H]2C1
|
CC[C@@H]C)CNC[C@@H][C@@H]CNC=O)cncccc6O))))))))))[C@@H]3C6
|
[C][C][C@@H1][Branch1][C][C][C][N][C][C@@H1][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Ring1][=C][C][Ring1][P]
|
N15C[C@@H]2[C@@H]8[C@@H]2C1.c17ncccc1O.CC[C@@H](C)C5.C47=O.C68.N46
| 0.306513
| 0.373288
| 0.081301
| 0.51824
| 0.025373
| 0.211438
| 0.01
| 0
| 0
| 0
| 0.10143
| 0.089434
| 0.194794
| 0.147525
| 0.150186
| 0.015302
| 0.360896
| 0.016427
| 0.122137
| 0.121212
| 0
| 0.008647
| -7.4
| -7.1
| -5.9
| -7
| -8.2
| 0.83998
|
C[C@@H]1CCN2C(=O)N([C@@H](C)c3ncnn3C)C(=O)[C@H]2C1
|
C[C@@H]CCNC=O)N[C@@H]C)cncnn5C)))))))C=O)[C@H]5C9
|
[C][C@@H1][C][C][N][C][=Branch1][C][=O][N][Branch1][=N][C@@H1][Branch1][C][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][C@H1][Ring1][#C][C][Ring2][Ring1][Ring1]
|
C[C@@H]1CCN2C(=O)N4C(=O)[C@H]2C1.c15ncnn1C.[C@@H]45C
| 0.164794
| 0.286299
| 0.076923
| 0.512823
| 0.001772
| 0.267701
| 0.02
| 0
| 0.000096
| 0
| 0.180991
| 0.124846
| 0.167521
| 0.233083
| 0.135235
| 0.004919
| 0.352711
| 0.004765
| 0.129032
| 0.110236
| 0
| 0.035133
| -7.5
| -5.5
| -7.8
| -7.3
| -6.8
| 0.7542
|
Cc1c(C(=O)NC[C@H](C)NC(=O)c2cnn(C)c2N)nnn1C
|
CccC=O)NC[C@H]C)NC=O)ccnnC)c5N))))))))))))nnn5C
|
[C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][=N][N][Ring2][Ring1][Branch1][C]
|
Cc1c7nnn1C.c18cnn(C)c1N.C5[C@@H]6C.C37=O.C48=O.N35.N46
| 0.217391
| 0.137325
| 0.099174
| 0.538271
| 0.003604
| 0.380313
| 0.04
| 0
| 0.000001
| 0
| 0.05814
| 0.084549
| 0.097996
| 0.669615
| 0.342997
| 0.000171
| 0.391166
| 0
| 0.105263
| 0.096296
| 0
| 0.010906
| -7.5
| -7.5
| -7.8
| -7.7
| -7.7
| 0.646163
|
Cc1c[nH]c(C(=O)N(C)[C@@H](C)CNC(=O)Cn2ncnn2)n1
|
Ccc[nH]cC=O)NC)[C@@H]C)CNC=O)Cnncnn5))))))))))))n5
|
[C][C][=C][NH1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][=N][Ring2][Ring1][Branch1]
|
Cc1c[nH]c7n1.n18ncnn1.[C@H]5(C)C6.C4(=O)C8.C37=O.N35C.N46
| 0.18638
| 0.137891
| 0.081967
| 0.543283
| 0.001165
| 0.410169
| 0.13
| 0
| 0.000054
| 0.05
| 0.058824
| 0.069167
| 0.119216
| 0.662215
| 0.358057
| 0.000179
| 0.398738
| 0
| 0.106061
| 0.097015
| 0
| 0.008538
| -6.9
| -6
| -7.3
| -6.3
| -6.8
| 0.704332
|
Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)C(=O)N[C@H](C)CCN(C)C
|
Ccccco5)CCC)C)C[C@H]6NC=O)C=O)N[C@H]C)CCNC)C
|
[C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][C][C][C]
|
Cc1cc2c(o1)CC(C)(C)C[C@H]2N3.C3(=O)C4=O.[C@@H]5(C)CC6.N6(C)C.N45
| 0.222222
| 0.139045
| 0.069767
| 0.529378
| 0.009237
| 0.331969
| 0.01
| 0
| 0
| 0
| 0.108465
| 0.07392
| 0.172414
| 0.263971
| 0.142479
| 0.029222
| 0.377727
| 0.000526
| 0.125926
| 0.141791
| 0
| 0.000001
| -7.4
| -6.2
| -7.8
| -7.5
| -8
| 0.799178
|
Cc1nc(CN2CCN(C(=O)[C@@H]3[C@H](C)[C@H]3C3CC3)CC2)cs1
|
CcncCNCCNC=O)[C@@H][C@H]C)[C@H]3CCC3)))))))CC6)))))))cs5
|
[C][C][=N][C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][C][C][Ring1][Ring1][C][C][Ring1][#C][=C][S][Ring2][Ring1][Branch1]
|
N15CCN4CC1.[C@@H]16[C@H](C)[C@H]1C1CC1.Cc1nc7cs1.C46=O.C57
| 0.200717
| 0.107844
| 0.064
| 0.517177
| 0.022297
| 0.004396
| 0.02
| 0
| 0
| 0.01
| 0.122847
| 0.088048
| 0.187654
| 0.003374
| 0.145544
| 0.014811
| 0.359289
| 0.000007
| 0.166667
| 0.088235
| 0
| 0.006233
| -7.9
| -6.6
| -7.7
| -8.2
| -7.4
| 0.854847
|
CC(C)OCCOC(=O)c1cc(F)c(N)cc1F
|
CCC)OCCOC=O)cccF)cN)cc6F
|
[C][C][Branch1][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][=C][Ring1][Branch2][F]
|
c16cc(F)c(N)cc1F.CC3C.C4C5.C26=O.O34.O25
| 0.32
| 0.007754
| 0.11215
| 0.53163
| 0.001213
| 0.112409
| 0.07
| 0.000004
| 0.052998
| 0.04
| 0.061686
| 0.067604
| 0.152275
| 0.089891
| 0.117406
| 0.019829
| 0.38113
| 0.034635
| 0.099174
| 0.098361
| 0
| 0.008914
| -6.7
| -6.5
| -5
| -6.6
| -7.5
| 0.499629
|
Cc1nc(-c2cccc(CC(=O)O)c2)cnc1C#N
|
Ccnc-cccccCC=O)O)))c6))))))cnc6C#N
|
[C][C][=N][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][=C][N][=C][Ring1][S][C][#N]
|
Cc1nc4cnc1C#N.c14cccc3c1.C3C(=O)O
| 0.222222
| 0.14748
| 0.169811
| 0.525995
| 0.000696
| 0.511295
| 0.05
| 0.000133
| 0.110457
| 0.07
| 0.030812
| 0.102761
| 0.145004
| 0.519642
| 0.2446
| 0.023108
| 0.372615
| 0.05884
| 0.140496
| 0.139344
| 0
| 0.006093
| -8.1
| -6.6
| -8.3
| -8
| -8.5
| 0.902852
|
O=C(NC1CCNCC1)N1CCN(c2ccccc2O)CC1
|
O=CNCCCNCC6)))))))NCCNcccccc6O)))))))CC6
|
[O][=C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N]
|
N14CCN5CC1.c15ccccc1O.C16CCNCC1.O=C34.N36
| 0.356589
| 0.370266
| 0.08
| 0.516887
| 0.019677
| 0.272187
| 0.04
| 0
| 0
| 0.01
| 0.081395
| 0.113677
| 0.171938
| 0.200179
| 0.125134
| 0.005627
| 0.358852
| 0.001442
| 0.18254
| 0.111111
| 0
| 0.012819
| -8.5
| -6.1
| -8.1
| -7.5
| -8.1
| 0.761679
|
O=C1CC[C@@H](C(=O)N[C@@H]2CCN(C[C@@H](O)Cn3cccn3)C2)N1
|
O=CCC[C@@H]C=O)N[C@@H]CCNC[C@@H]O)Cncccn5))))))))C5)))))))N5
|
[O][=C][C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=C][C][C@@H1][Branch1][C][O][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=C][N][Ring2][Ring1][=Branch1]
|
O=C1CC[C@@H]7N1.[C@@H]16CCN5C1.C5[C@@H](O)C8.n18cccn1.C47=O.N46
| 0.176871
| 0.316228
| 0.062016
| 0.515506
| 0.025646
| 0.568463
| 0.03
| 0
| 0
| 0
| 0.098097
| 0.09588
| 0.171838
| 0.689031
| 0.147619
| 0.000122
| 0.356765
| 0
| 0.126866
| 0.109489
| 0
| 0.014047
| -7.5
| -6.7
| -7.9
| -7.1
| -7.2
| 0.60558
|
COC(=O)[C@@H]1CN(C(=O)C[C@@H]2CCCC(=O)N2)C[C@H](C)O1
|
COC=O)[C@@H]CNC=O)C[C@@H]CCCC=O)N6))))))))C[C@H]C)O6
|
[C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C@H1][Branch1][C][C][O][Ring1][P]
|
[C@@H]15CN4C[C@H](C)O1.[C@@H]16CCCC(=O)N1.C4(=O)C6.C35=O.CO3
| 0.112281
| 0.130065
| 0.040323
| 0.509686
| 0.000701
| 0.457179
| 0.02
| 0
| 0
| 0
| 0.12987
| 0.082144
| 0.213198
| 0.465986
| 0.008305
| 0.001003
| 0.347969
| 0
| 0.083333
| 0.107692
| 0
| 0.012491
| -7.6
| -6.3
| -5
| -7.5
| -7
| 0.731528
|
CCCCCC(=O)N1CC[C@@H]2C[C@]21C(=O)NCCn1ccnn1
|
CCCCCC=O)NCC[C@@H]C[C@]36C=O)NCCnccnn5
|
[C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@][Ring1][Ring1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=N][Ring1][Branch1]
|
CCCCCC3=O.N13CC[C@@H]2C[C@]216.n17ccnn1.C46=O.C5C7.N45
| 0.132013
| 0.342327
| 0.053846
| 0.525431
| 0.002021
| 0.449186
| 0.03
| 0
| 0
| 0
| 0.083995
| 0.078394
| 0.188235
| 0.400607
| 0.147619
| 0.006074
| 0.371763
| 0.00125
| 0.10219
| 0.078014
| 0
| 0.003663
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.724001
|
Cn1cc([C@@H]2OCCC[C@@H]2C(=O)NCC[C@H]2CCOC2)cn1
|
Cncc[C@@H]OCCC[C@@H]6C=O)NCC[C@H]CCOC5)))))))))))))))cn5
|
[C][N][C][=C][Branch2][Ring1][#Branch1][C@@H1][O][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1]
|
[C@@H]17OCCC[C@@H]15.Cn1cc7cn1.[C@H]16CCOC1.C35=O.C4C6.N34
| 0.14966
| 0.276289
| 0.054688
| 0.520709
| 0.006231
| 0.198705
| 0.03
| 0
| 0
| 0.02
| 0.100419
| 0.08165
| 0.243943
| 0.149335
| 0.148886
| 0.010178
| 0.364628
| 0.006965
| 0.095588
| 0.079137
| 0
| 0.005049
| -7.6
| -6.4
| -7.3
| -7
| -7.3
| 0.893557
|
CC[C@@H](CNC(=O)C(C)(F)F)NC(=O)[C@@H](C)c1ccc(Cl)cc1
|
CC[C@@H]CNC=O)CC)F)F)))))NC=O)[C@@H]C)ccccCl)cc6
|
[C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
c16ccc(Cl)cc1.C2(=O)C(C)(F)F.CC[C@H]4C5.C3(=O)[C@H]6C.N25.N34
| 0.329412
| 0.007976
| 0.157895
| 0.515628
| 0.001278
| 0.09995
| 0
| 0
| 0
| 0.02
| 0.058824
| 0.082144
| 0.202692
| 0.044365
| 0.136627
| 0.058263
| 0.356948
| 0.000916
| 0.131783
| 0.130769
| 0
| 0.09288
| -7.5
| -6.8
| -7.7
| -7.9
| -8.2
| 0.796648
|
CCOc1nc2ccc(C(=O)NC[C@@H](CO)[C@@H]3CCOC3)cc2[nH]1
|
CCOcnccccC=O)NC[C@@H]CO))[C@@H]CCOC5)))))))))cc6[nH]9
|
[C][C][O][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][Branch1]
|
c16nc2ccc8cc2[nH]1.C7[C@H]9CO.[C@@H]19CCOC1.C48=O.CC5.O56.N47
| 0.301075
| 0.409878
| 0.102362
| 0.535053
| 0.001804
| 0.58823
| 0.04
| 0
| 0
| 0.01
| 0.088889
| 0.133173
| 0.253365
| 0.701597
| 0.384111
| 0.012311
| 0.386302
| 0.002449
| 0.124088
| 0.156716
| 0
| 0.026931
| -7.6
| -6.8
| -8.4
| -7.2
| -8.6
| 0.710351
|
Cc1cc(C)cc([C@@H](C)NC(=O)C(=O)Nc2ccc(F)cn2)c1
|
CcccC)cc[C@@H]C)NC=O)C=O)NccccF)cn6)))))))))))c6
|
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1]
|
Cc1cc7cc(C)c1.c16ccc(F)cn1.C3(=O)C4=O.[C@H]57C.N35.N46
| 0.284644
| 0.15454
| 0.185841
| 0.534333
| 0.000196
| 0.253748
| 0
| 0
| 0.000012
| 0.05
| 0.057471
| 0.098844
| 0.084982
| 0.18262
| 0.313625
| 0.049817
| 0.385214
| 0.081229
| 0.147287
| 0.137405
| 0
| 0.354801
| -9.1
| -7.6
| -9.5
| -8.7
| -9.2
| 0.855478
|
CC(C)n1cnc(C(=O)N2CC[C@H]([C@@H](C)NCC3CCC3)C2)c1
|
CCC)ncncC=O)NCC[C@H][C@@H]C)NCCCCC4)))))))C5))))))c5
|
[C][C][Branch1][C][C][N][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][C@@H1][Branch1][C][C][N][C][C][C][C][C][Ring1][Ring2][C][Ring1][=N][=C][Ring2][Ring1][Ring2]
|
n18cnc7c1.N14CC[C@H]9C1.C1%10CCC1.CC8C.C47=O.[C@H]59C.N56.C6%10
| 0.229391
| 0.290887
| 0.054688
| 0.515695
| 0.006575
| 0.039115
| 0.01
| 0
| 0
| 0
| 0.139923
| 0.07873
| 0.216303
| 0.020266
| 0.162322
| 0.032637
| 0.357051
| 0.000012
| 0.11194
| 0.079137
| 0
| 0.00001
| -7.5
| -6.1
| -7.7
| -7
| -6.9
| 0.877185
|
COCc1nocc1C(=O)N1CC[C@H](N(C)Cc2ccn(C)n2)C1
|
COCcnocc5C=O)NCC[C@H]NC)CcccnC)n5)))))))C5
|
[C][O][C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][N][Branch1][C][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][=C]
|
c18nocc17.N13CC[C@H]6C1.c19ccn(C)n1.C37=O.N56C.CO4.C48.C59
| 0.219931
| 0.388322
| 0.094488
| 0.530524
| 0.00349
| 0.390602
| 0.02
| 0
| 0
| 0.01
| 0.101646
| 0.117141
| 0.252167
| 0.376388
| 0.347804
| 0.005628
| 0.379459
| 0.001615
| 0.167939
| 0.132353
| 0
| 0.020037
| -7.1
| -6
| -7.1
| -7
| -6.8
| 0.781682
|
CC[C@@H](CO)NC(=O)CN1C(=O)NC2(CCCC2)C1=O
|
CC[C@@H]CO))NC=O)CNC=O)NCCCCC5))))C5=O
|
[C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O]
|
N15C(=O)NC2(CCCC2)C1=O.CC[C@H]4CO.C3(=O)C5.N34
| 0.148148
| 0.116334
| 0.05
| 0.507685
| 0.000445
| 0.485183
| 0
| 0
| 0.000004
| 0
| 0.096077
| 0.087357
| 0.152284
| 0.610326
| 0.007956
| 0.000815
| 0.344946
| 0
| 0.09375
| 0.119048
| 0
| 0.017316
| -6.7
| -6
| -7
| -6.7
| -6
| 0.605239
|
CC(=O)N[C@@H]1CC(=O)N(C2CN(C(=O)C[C@@H]3CCN(C)C3=O)C2)C1
|
CC=O)N[C@@H]CC=O)NCCNC=O)C[C@@H]CCNC)C5=O))))))))C4))))C5
|
[C][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][=C][C][Ring2][Ring1][Ring2]
|
[C@@H]16CC(=O)N8C1.[C@@H]17CCN(C)C1=O.C18CN5C1.C5(=O)C7.CC4=O.N46
| 0.118812
| 0.303822
| 0.046154
| 0.506917
| 0.001655
| 0.502853
| 0.03
| 0
| 0
| 0
| 0.118459
| 0.107218
| 0.145509
| 0.531035
| 0.007827
| 0.000141
| 0.343786
| 0
| 0.111111
| 0.086331
| 0
| 0.006705
| -7.6
| -6.4
| -8.4
| -7.8
| -7.8
| 0.698428
|
C[C@@H]1CCCC[C@@H]1CC(=O)N[C@H](CO)C[C@H]1CCCO1
|
C[C@@H]CCCC[C@@H]6CC=O)N[C@H]CO))C[C@H]CCCO5
|
[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C@H1][C][C][C][O][Ring1][Branch1]
|
C[C@@H]1CCCC[C@@H]15.[C@H]3(C4)CO.[C@H]14CCCO1.C5C2=O.N23
| 0.144928
| 0.092697
| 0.015873
| 0.50567
| 0.001243
| 0.097196
| 0.01
| 0
| 0
| 0
| 0.11987
| 0.048908
| 0.241441
| 0.05861
| 0.008799
| 0.023573
| 0.341902
| 0.000624
| 0.059701
| 0.067164
| 0
| 0.000034
| -6.7
| -5.7
| -7.3
| -6.9
| -7.2
| 0.785803
|
CSc1cncc(NCc2nnn(C(C)(C)C)n2)c1
|
CSccnccNCcnnnCC)C)C))n5)))))))c6
|
[C][S][C][=C][N][=C][C][Branch2][Ring1][Ring2][N][C][C][N][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][=C][Ring1][P]
|
c17cncc4c1.c16nnn5n1.C5(C)(C)C.CS7.N34.C36
| 0.279835
| 0.106198
| 0.107143
| 0.543017
| 0.004368
| 0.173281
| 0.05
| 0
| 0.000431
| 0.02
| 0.04413
| 0.072951
| 0.095973
| 0.172979
| 0.225494
| 0.020644
| 0.398337
| 0.127937
| 0.095238
| 0.085938
| 0
| 0.012872
| -7.3
| -6.7
| -6.6
| -6.4
| -7.1
| 0.864344
|
CN(CCNC(=O)[C@@H]1CCCc2cccnc21)C(=O)c1ccn(C)n1
|
CNCCNC=O)[C@@H]CCCccccnc6%10))))))))))))))C=O)cccnC)n5
|
[C][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1]
|
C3(=O)[C@@H]1CCCc2cccnc21.c17ccn(C)n1.CN45.C5C6.C47=O.N36
| 0.261168
| 0.406638
| 0.126984
| 0.536881
| 0.003218
| 0.497795
| 0.07
| 0
| 0
| 0.05
| 0.08628
| 0.115892
| 0.226757
| 0.451249
| 0.381
| 0.008204
| 0.389065
| 0.006447
| 0.181818
| 0.137681
| 0
| 0.031479
| -8.3
| -7.3
| -8.5
| -9
| -8.5
| 0.8838
|
Cc1ncsc1CN(C)C(=O)CNC(=O)c1ccco1
|
Ccncsc5CNC)C=O)CNC=O)cccco5
|
[C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1]
|
Cc1ncsc17.c16ccco1.C2(=O)C5.N24C.C36=O.C47.N35
| 0.289157
| 0.154768
| 0.114035
| 0.52902
| 0.000769
| 0.314967
| 0
| 0
| 0.017206
| 0.03
| 0.034496
| 0.081029
| 0.12827
| 0.333334
| 0.307941
| 0.010647
| 0.377185
| 0.072958
| 0.146341
| 0.136
| 0
| 0.034315
| -7.1
| -6.2
| -6.8
| -6.6
| -6.6
| 0.904642
|
O=C1CC[C@H](N2CC[C@@H]3CN(C(=O)Cn4ccnc4)C[C@@H]3C2)C(=O)N1
|
O=CCC[C@H]NCC[C@@H]CNC=O)Cnccnc5)))))))C[C@@H]5C9)))))))))C=O)N6
|
[O][=C][C][C][C@H1][Branch2][Ring1][N][N][C][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][C@@H1][Ring1][=N][C][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2]
|
N16CC[C@@H]2CN5C[C@@H]2C1.O=C1CC[C@H]6C(=O)N1.n17ccnc1.C5(=O)C7
| 0.124611
| 0.113739
| 0.067164
| 0.51654
| 0.007774
| 0.571567
| 0.05
| 0
| 0
| 0.02
| 0.086022
| 0.103119
| 0.186725
| 0.574342
| 0.1396
| 0.000549
| 0.358327
| 0
| 0.105634
| 0.120567
| 0
| 0.0177
| -8.4
| -8.2
| -8.4
| -7.2
| -8
| 0.744286
|
COc1cc(C(=O)NCCCS(C)(=O)=O)ncn1
|
COcccC=O)NCCCSC)=O)=O)))))))ncn6
|
[C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][=N][Ring1][S]
|
c13cc5ncn1.C4CCS(C)(=O)=O.C25=O.CO3.N24
| 0.213992
| 0.006733
| 0.111111
| 0.272624
| 0.000522
| 0.42924
| 0.01
| 0.000014
| 0.056416
| 0
| 0.037716
| 0.077803
| 0.182336
| 0.683142
| 0.122626
| 0.000667
| 0.367521
| 0
| 0.116667
| 0.08871
| 0
| 0.001963
| -5.9
| -6.3
| -6.4
| -6.1
| -6.2
| 0.711299
|
COc1cc(/C=C\C(=O)N2CC(CF)C2)ccc1OCC(C)C
|
COccc/C=C\C=O)NCCCF))C4)))))))ccc6OCCC)C
|
[C][O][C][=C][C][Branch1][P][/C][=C][\C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][F][C][Ring1][=Branch1][=C][C][=C][Ring1][S][O][C][C][Branch1][C][C][C]
|
c15cc(C=7)ccc16.N13CC8C1.C=7C3=O.C4C(C)C.CO5.C8F.O46
| 0.30303
| 0.150186
| 0.107438
| 0.518662
| 0.000598
| 0.007464
| 0
| 0
| 0
| 0.01
| 0.101622
| 0.106549
| 0.234905
| 0.0037
| 0.13061
| 0.045974
| 0.361534
| 0
| 0.147287
| 0.146154
| 0
| 0.015407
| -6.9
| -6.2
| -7.3
| -7.3
| -7.1
| 0.724167
|
COCCC(=O)NC[C@H]1COCCN1Cc1nc(O)n[nH]1
|
COCCC=O)NC[C@H]COCCN6CcncO)n[nH]5
|
[C][O][C][C][C][=Branch1][C][=O][N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1]
|
[C@H]16COCCN15.c17nc(O)n[nH]1.C3CC2=O.CO3.N24.C46.C57
| 0.156028
| 0.128995
| 0.048
| 0.530397
| 0.006636
| 0.488632
| 0.06
| 0
| 0.000003
| 0.05
| 0.078556
| 0.079046
| 0.185654
| 0.704512
| 0.132289
| 0.000158
| 0.379266
| 0
| 0.08209
| 0.106061
| 0
| 0.007569
| -6.5
| -6.2
| -7.4
| -7
| -5.7
| 0.583306
|
CC[C@H](C)CCC(=O)NCCNCc1cccc2nsnc12
|
CC[C@H]C)CCC=O)NCCNCcccccnsnc95
|
[C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1]
|
c17cccc2nsnc12.CC[C@H](C)CCC3=O.C4C5.N34.N56.C67
| 0.360784
| 0.145777
| 0.089431
| 0.540984
| 0.012347
| 0.212727
| 0
| 0
| 0
| 0
| 0.045455
| 0.078833
| 0.207254
| 0.129503
| 0.327777
| 0.050213
| 0.395264
| 0.008768
| 0.112782
| 0.103704
| 0
| 0.015208
| -7.1
| -5.6
| -5.5
| -6.9
| -7
| 0.697244
|
CC(C)N1CC[C@H](NCCNC(=O)C(=O)N2CC[C@H](C)C2)C1=O
|
CCC)NCC[C@H]NCCNC=O)C=O)NCC[C@H]C)C5)))))))))))C5=O
|
[C][C][Branch1][C][C][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O]
|
N18CC[C@H]7C1=O.N14CC[C@H](C)C1.C3(=O)C4=O.CC8C.C5C6.N57.N36
| 0.182456
| 0.1177
| 0.03876
| 0.506592
| 0.001933
| 0.436566
| 0
| 0
| 0
| 0
| 0.16265
| 0.088679
| 0.150943
| 0.404583
| 0.008772
| 0.000579
| 0.343294
| 0
| 0.121212
| 0.087591
| 0
| 0.000101
| -7.5
| -6.4
| -7.4
| -7.6
| -7.1
| 0.531064
|
C/C=C(/C)C(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
|
C/C=C/C)C=O)NS=O)=O)ccccSC)=O)=O))cc6
|
[C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
|
S3(=O)(=O)c1ccc(S(C)(=O)=O)cc1.C=4(C)C2=O.CC=4.N23
| 0.391111
| 0.006892
| 0.182692
| 0.261262
| 0.000235
| 0.440156
| 0
| 0
| 0.016163
| 0
| 0.050303
| 0.097745
| 0.081103
| 0.692896
| 0.109438
| 0.004849
| 0.350352
| 0.000233
| 0.181034
| 0.121951
| 0
| 0.009019
| -7.4
| -6
| -7.6
| -7.1
| -8.3
| 0.830726
|
Cc1ccc(S(=O)(=O)NCCN[C@@H]2CCCCC2(C)C)cc1
|
CccccS=O)=O)NCCN[C@@H]CCCCC6C)C))))))))))))cc6
|
[C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C@@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1]
|
Cc1ccc(S5(=O)=O)cc1.[C@@H]16CCCCC1(C)C.C3C4.N35.N46
| 0.390244
| 0.137891
| 0.222222
| 0.512894
| 0.001487
| 0.103434
| 0.02
| 0
| 0
| 0.02
| 0.134059
| 0.118408
| 0.216126
| 0.050876
| 0.141443
| 0.046677
| 0.352817
| 0.000169
| 0.216667
| 0.195122
| 0
| 0.000226
| -7.8
| -6.1
| -8.2
| -7.8
| -7.8
| 0.791201
|
CC[C@@H](C)CCNC(=O)Nc1cccc(C(=O)NC)c1
|
CC[C@@H]C)CCNC=O)NcccccC=O)NC)))c6
|
[C][C][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2]
|
c16cccc7c1.CC[C@@H](C)CC5.C23=O.C47=O.N25.N36.N4C
| 0.333333
| 0.008191
| 0.105263
| 0.521139
| 0.000871
| 0.2891
| 0.03
| 0
| 0
| 0
| 0.063291
| 0.090097
| 0.180851
| 0.168359
| 0.145284
| 0.046929
| 0.365276
| 0.026689
| 0.138211
| 0.119048
| 0
| 0.029679
| -7.3
| -6.2
| -7.9
| -7.3
| -7.3
| 0.747709
|
CC(C)(C)C(=O)NCCC1(CNCc2nc(O)n[nH]2)CC1
|
CCC)C)C=O)NCCCCNCcncO)n[nH]5))))))))CC3
|
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][N][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][C][C][Ring1][N]
|
CC(C)(C)C3=O.c17nc(O)n[nH]1.C189CC1.C4C8.N34.C59.N56.C67
| 0.266667
| 0.120583
| 0.04918
| 0.526528
| 0.004082
| 0.498571
| 0.12
| 0
| 0
| 0
| 0.093628
| 0.060637
| 0.126984
| 0.648904
| 0.123688
| 0.005615
| 0.37342
| 0.00004
| 0.075758
| 0.117188
| 0
| 0.00209
| -7.2
| -6.6
| -5.6
| -7.6
| -7.5
| 0.599111
|
CNC(=O)NCC(=O)N1CC(NC(=O)CCc2cnccn2)C1
|
CNC=O)NCC=O)NCCNC=O)CCccnccn6))))))))))C4
|
[C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][#C]
|
c19cnccn1.N15CC8C1.C6(=O)CC9.C7C5=O.C34=O.CN3.N47.N68
| 0.14966
| 0.12693
| 0.071429
| 0.51589
| 0.003971
| 0.507074
| 0.06
| 0
| 0.000002
| 0
| 0.055674
| 0.07726
| 0.147791
| 0.69167
| 0.144294
| 0.000107
| 0.357345
| 0
| 0.087591
| 0.086957
| 0
| 0.038232
| -7.5
| -6.1
| -7.9
| -7.1
| -7.6
| 0.600085
|
COC(=O)c1cn(C)nc1NC(=O)NCC1(C#N)CCOCC1
|
COC=O)ccnC)nc5NC=O)NCCC#N))CCOCC6
|
[C][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][#N][C][C][O][C][C][Ring1][Branch2]
|
C18(C#N)CCOCC1.c17cn(C)nc16.C27=O.C34=O.CO2.N36.N45.C58
| 0.14966
| 0.136213
| 0.071429
| 0.548481
| 0.002192
| 0.47076
| 0.01
| 0
| 0.000012
| 0
| 0.078023
| 0.081384
| 0.173516
| 0.68372
| 0.134894
| 0.00402
| 0.406593
| 0
| 0.103704
| 0.102941
| 0
| 0.05418
| -7.5
| -6.9
| -7.3
| -7.4
| -7.2
| 0.786
|
CNS(=O)(=O)CC(=O)NCC[C@H](C)NC(=O)COC
|
CNS=O)=O)CC=O)NCC[C@H]C)NC=O)COC
|
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C]
|
S6(=O)(=O)CC1=O.C4C[C@@H]5C.C2(=O)C3.CN6.N14.N25.O3C
| 0.122605
| 0.000045
| 0.052174
| 0.507992
| 0.001281
| 0.385744
| 0.01
| 0
| 0.000013
| 0.01
| 0.06003
| 0.038086
| 0.105541
| 0.637765
| 0.007657
| 0.000032
| 0.345411
| 0
| 0.08
| 0.0625
| 0
| 0.001157
| -5.7
| -4.7
| -5.7
| -5.1
| -6
| 0.46396
|
CC1(C)[C@H](O)C[C@H]1NC(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1=O
|
CCC)[C@H]O)C[C@H]4NC=O)N[C@@H]CCNccccF)cc6))))))C5=O
|
[C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O]
|
CC1(C)[C@H]5C[C@H]1O.[C@@H]16CCN7C1=O.c17ccc(F)cc1.C34=O.N35.N46
| 0.329588
| 0.354943
| 0.161017
| 0.515083
| 0.008213
| 0.523702
| 0.03
| 0
| 0
| 0
| 0.151397
| 0.115728
| 0.201835
| 0.434065
| 0.138465
| 0.013261
| 0.356125
| 0.037413
| 0.152672
| 0.169231
| 0
| 0.060891
| -9
| -7.2
| -9.2
| -8.6
| -8.4
| 0.780664
|
COCCN(CCNC(=O)C[C@H]1C=CCC1)C(=O)OC(C)(C)C
|
COCCNCCNC=O)C[C@H]C=CCC5))))))))))C=O)OCC)C)C
|
[C][O][C][C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
|
[C@H]1%10C=CCC1.C3(=O)C%10.C6(C)(C)C.C5C7.N478.C8C9.C24=O.CO5.N39.O26
| 0.136054
| 0.007477
| 0.046875
| 0.507229
| 0.000801
| 0.224196
| 0
| 0
| 0
| 0
| 0.088561
| 0.059792
| 0.18239
| 0.139028
| 0.007215
| 0.032386
| 0.344258
| 0.00076
| 0.088235
| 0.103704
| 0
| 0.000006
| -6.2
| -5.5
| -6.6
| -6.4
| -6.3
| 0.695292
|
COCC1CN(C(=O)N[C@H](C)CS(C)(=O)=O)C1
|
COCCCNC=O)N[C@H]C)CSC)=O)=O))))))C4
|
[C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=C]
|
[C@@H]5(C)CS(C)(=O)=O.C16CN2C1.C23=O.CO4.C46.N35
| 0.15
| 0.006077
| 0.064815
| 0.25859
| 0.000345
| 0.278802
| 0.02
| 0
| 0.000203
| 0
| 0.114252
| 0.066979
| 0.097378
| 0.308507
| 0.00789
| 0.000652
| 0.346314
| 0
| 0.112069
| 0.092437
| 0
| 0.001856
| -6.1
| -5.6
| -5.6
| -5.7
| -6.4
| 0.739966
|
O=C(CN1CCCC1)N[C@@H]1C[C@@H](NC(=O)c2ccoc2)C12CCC2
|
O=CCNCCCC5))))))N[C@@H]C[C@@H]NC=O)cccoc5)))))))C4CCC4
|
[O][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][C@@H1][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][N][C][C][C][Ring1][Ring2]
|
[C@@H]16C[C@@H]7C12CCC2.N15CCCC1.c18ccoc1.O=C3C5.C48=O.N36.N47
| 0.171617
| 0.115014
| 0.060606
| 0.515498
| 0.22355
| 0.387507
| 0.01
| 0
| 0
| 0
| 0.076139
| 0.079845
| 0.211982
| 0.301639
| 0.145777
| 0.013601
| 0.356752
| 0.0157
| 0.115942
| 0.099291
| 0
| 0.004706
| -8.4
| -7.2
| -8.1
| -7.4
| -7.9
| 0.858041
|
COC(=O)c1sc(C)cc1OCC(=O)NCc1ccc(C)cc1
|
COC=O)cscC)cc5OCC=O)NCccccC)cc6
|
[C][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
|
c17sc(C)cc15.c18ccc(C)cc1.C4C3=O.C27=O.CO2.O45.N36.C68
| 0.281481
| 0.187196
| 0.205357
| 0.528281
| 0.000043
| 0.172044
| 0.01
| 0
| 0.000002
| 0
| 0.043519
| 0.113366
| 0.174188
| 0.102572
| 0.326431
| 0.055453
| 0.376068
| 0.00923
| 0.18254
| 0.229508
| 0
| 0.19008
| -8.2
| -6.3
| -5.8
| -7.4
| -8.2
| 0.825753
|
CC[C@@H]1C(=O)NCCCN1C(=O)Cc1ccc(Cl)cc1
|
CC[C@@H]C=O)NCCCN7C=O)CccccCl)cc6
|
[C][C][C@@H1][C][=Branch1][C][=O][N][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
[C@@H]13C(=O)NCCCN12.c14ccc(Cl)cc1.C2(=O)C4.CC3
| 0.308943
| 0.159296
| 0.133929
| 0.504916
| 0.001356
| 0.036718
| 0
| 0
| 0.000051
| 0.01
| 0.080582
| 0.13126
| 0.240143
| 0.024912
| 0.129488
| 0.015389
| 0.340761
| 0.004293
| 0.175
| 0.213675
| 0
| 0.134581
| -7.8
| -5.8
| -8.1
| -8
| -8.2
| 0.926949
|
Cc1cccc(OC[C@H](O)COC2CCOCC2)c1
|
CcccccOC[C@H]O)COCCCOCC6)))))))))))c6
|
[C][C][=C][C][=C][C][Branch1][P][O][C][C@H1][Branch1][C][O][C][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C]
|
Cc1cccc6c1.C15CCOCC1.C3[C@H](O)C4.O36.O45
| 0.333333
| 0.136627
| 0.105263
| 0.511997
| 0.000265
| 0.031088
| 0.01
| 0
| 0
| 0.02
| 0.104447
| 0.100262
| 0.272904
| 0.021261
| 0.124778
| 0.013895
| 0.351462
| 0.001019
| 0.138211
| 0.165289
| 0
| 0.023425
| -7
| -5.7
| -7
| -6.8
| -7.9
| 0.854431
|
CN1CC[C@H](C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)[C@H]1c1ccccc1
|
CNCC[C@H]C=O)N[C@@H]C[C@H]CC[C@H]6C5)))))))))[C@H]5cccccc6
|
[C][N][C][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C@H1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
CN1CC[C@H]6[C@H]17.[C@@H]15C[C@H]2CC[C@H]1C2.c17ccccc1.C46=O.N45
| 0.263736
| 0.131617
| 0.08871
| 0.508572
| 0.024948
| 0.002461
| 0
| 0
| 0
| 0
| 0.106487
| 0.105363
| 0.267335
| 0.001459
| 0.144294
| 0.026158
| 0.346286
| 0
| 0.164063
| 0.086957
| 0
| 0.002981
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.9302
|
CC[C@@H]1C[C@H]1C(=O)N1CCCCC[C@@H](NCc2ccn(C)c(=O)c2)C1
|
CC[C@@H]C[C@H]3C=O)NCCCCC[C@@H]NCcccnC)c=O)c6))))))))C8
|
[C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Branch1][P][N][C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring2][Ring1][C]
|
N13CCCCC[C@@H]5C1.c18ccn(C)c(=O)c1.[C@@H]17C[C@H]16.C36=O.CC7.N45.C48
| 0.244898
| 0.348155
| 0.083969
| 0.515044
| 0.002451
| 0.076072
| 0.03
| 0
| 0
| 0.02
| 0.111111
| 0.116136
| 0.259427
| 0.040481
| 0.165909
| 0.026342
| 0.356066
| 0.00003
| 0.155556
| 0.121429
| 0
| 0.000001
| -9
| -6.8
| -8.8
| -8.3
| -8.2
| 0.890777
|
Cc1ccc(C(=O)NC[C@@H]2COCCN2C(=O)C(N)=O)cn1
|
CccccC=O)NC[C@@H]COCCN6C=O)CN)=O))))))))))))cn6
|
[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][=N][Ring2][Ring1][Branch1]
|
Cc1ccc6cn1.[C@@H]17COCCN14.C4(=O)C(N)=O.C36=O.N35.C57
| 0.237037
| 0.142479
| 0.118644
| 0.530297
| 0.000145
| 0.540093
| 0.05
| 0
| 0.000114
| 0.02
| 0.070435
| 0.099829
| 0.186345
| 0.703232
| 0.141443
| 0.000157
| 0.379115
| 0
| 0.123077
| 0.122137
| 0
| 0.079943
| -8.1
| -7.2
| -9
| -7.8
| -7.7
| 0.683093
|
CC(C)CN1CC[C@]2(CCN(C(=O)c3nccn3CC3CC3)C2)C1=O
|
CCC)CNCC[C@]CCNC=O)cnccn5CCCC3))))))))))C5))))C5=O
|
[C][C][Branch1][C][C][C][N][C][C][C@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][S][C][Ring2][Ring1][Ring2][=O]
|
N17CC[C@]2(CCN4C2)C1=O.c15nccn16.CC(C)C7.C45=O.C18CC1.C68
| 0.15534
| 0.114584
| 0.068182
| 0.512935
| 0.011798
| 0.110001
| 0.02
| 0
| 0
| 0.03
| 0.131306
| 0.093956
| 0.208696
| 0.066211
| 0.145179
| 0.01864
| 0.35288
| 0.000885
| 0.131387
| 0.114286
| 0
| 0.000126
| -8
| -6.5
| -8.2
| -7.6
| -7.2
| 0.82095
|
CCN(CCNC(=O)c1cccc(C(N)=O)c1)C(=O)c1cccn1C
|
CCNCCNC=O)cccccCN)=O))c6))))))))))C=O)ccccn5C
|
[C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C]
|
c18cccc9c1.c17cccn1C.N345.C5C6.C28=O.C9(N)=O.C37=O.CC4.N26
| 0.301075
| 0.163167
| 0.157025
| 0.531063
| 0.000185
| 0.569313
| 0.01
| 0
| 0
| 0
| 0.029775
| 0.116786
| 0.165217
| 0.744175
| 0.371768
| 0.00741
| 0.380273
| 0.00063
| 0.193798
| 0.115108
| 0
| 0.077149
| -8.6
| -7.3
| -8.8
| -8
| -8.1
| 0.785786
|
CC(C)n1cc(CN2C[C@H](O)[C@H](NC(=O)[C@H]3C[C@H]3C(N)=O)C2)nn1
|
CCC)nccCNC[C@H]O)[C@H]NC=O)[C@H]C[C@H]3CN)=O)))))))C5))))))nn5
|
[C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=N][C][N][C][C@H1][Branch1][C][O][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][N][=O][C][Ring1][#C][N][=N][Ring2][Ring1][Branch1]
|
N15C[C@@H]6[C@@H](O)C1.n19cc%10nn1.[C@H]17C[C@H]18.CC9C.C47=O.C8(N)=O.C5%10.N46
| 0.176871
| 0.316228
| 0.062016
| 0.515577
| 0.002077
| 0.506212
| 0.04
| 0
| 0
| 0.01
| 0.131306
| 0.072412
| 0.156156
| 0.673274
| 0.156526
| 0.000096
| 0.356872
| 0
| 0.094203
| 0.078014
| 0
| 0.003859
| -7.7
| -6.7
| -7.2
| -6.8
| -7.8
| 0.588963
|
C[C@H]1CC[C@H](C(=O)N(C)CCNC(=O)c2cnc3[nH]nnc3c2)C1
|
C[C@H]CC[C@H]C=O)NC)CCNC=O)ccnc[nH]nnc5c9)))))))))))))))C5
|
[C][C@H1][C][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1]
|
c19cnc2[nH]nnc2c1.C[C@H]1CC[C@H]8C1.C48=O.N46C.C6C7.C59=O.N57
| 0.219931
| 0.364434
| 0.077519
| 0.540107
| 0.002263
| 0.547187
| 0.06
| 0
| 0
| 0.01
| 0.131342
| 0.090533
| 0.188272
| 0.686883
| 0.397911
| 0.006735
| 0.393939
| 0.000117
| 0.125
| 0.107914
| 0
| 0.032625
| -8.9
| -8.2
| -9.8
| -8.1
| -8.2
| 0.85019
|
CCCC(=O)N1CCO[C@@H](CNCc2ccnn2C)C1
|
CCCC=O)NCCO[C@@H]CNCcccnn5C)))))))))C6
|
[C][C][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][N][C][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][#C]
|
N13CCO[C@@H]6C1.c17ccnn1C.CCCC3=O.C46.N45.C57
| 0.229885
| 0.13061
| 0.066667
| 0.522315
| 0.00268
| 0.110087
| 0.04
| 0
| 0
| 0.02
| 0.087706
| 0.103608
| 0.21982
| 0.085982
| 0.139045
| 0.002357
| 0.367054
| 0.000013
| 0.126984
| 0.1
| 0
| 0.007868
| -6.5
| -6.1
| -6.9
| -7.2
| -6.8
| 0.825948
|
CCOC(=O)N1CCN(C(=O)C(=O)N2CC[C@H](N)C2)CC1
|
CCOC=O)NCCNC=O)C=O)NCC[C@H]N)C5)))))))CC6
|
[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][C][C][Ring1][S]
|
N14CCN5CC1.N16CC[C@H](N)C1.C5(=O)C6=O.C34=O.CC7.O37
| 0.12766
| 0.130065
| 0.040323
| 0.508216
| 0.002284
| 0.465813
| 0.08
| 0
| 0
| 0.01
| 0.080508
| 0.078316
| 0.109237
| 0.597376
| 0.008757
| 0.000149
| 0.345748
| 0
| 0.108527
| 0.058824
| 0
| 0.008619
| -7.2
| -6.4
| -6.6
| -6.6
| -6.6
| 0.616472
|
C[C@H]1CC[C@@H]1NC(=O)CCc1ccc(C(=O)O)cc1
|
C[C@H]CC[C@@H]4NC=O)CCccccC=O)O))cc6
|
[C][C@H1][C][C][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
|
c15ccc4cc1.C[C@H]1CC[C@@H]13.C2(=O)CC5.C4(=O)O.N23
| 0.320675
| 0.14748
| 0.117117
| 0.511645
| 0.001432
| 0.223666
| 0
| 0
| 0.000061
| 0.01
| 0.10727
| 0.101086
| 0.210923
| 0.137276
| 0.151596
| 0.028937
| 0.350929
| 0.084502
| 0.140496
| 0.188034
| 0
| 0.093934
| -8.1
| -6.8
| -8.1
| -7.5
| -8.5
| 0.853806
|
COCCN(C)C[C@H](O)CN(C)[C@@H]1CCS(=O)(=O)C1
|
COCCNC)C[C@H]O)CNC)[C@@H]CCS=O)=O)C5
|
[C][O][C][C][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
|
[C@@H]16CCS(=O)(=O)C1.C4[C@H](O)C5.C2C3.N34C.N56C.CO2
| 0.137931
| 0.006158
| 0.02521
| 0.259631
| 0.006028
| 0.230031
| 0
| 0
| 0
| 0.03
| 0.134568
| 0.056056
| 0.138667
| 0.220237
| 0.007116
| 0.000181
| 0.347887
| 0
| 0.105691
| 0.096
| 0
| 0.000203
| -5.9
| -4.7
| -5.6
| -5.6
| -5.1
| 0.622001
|
CCCC[C@H](CC)C(=O)N1CC[C@@H]1CNC(=O)c1c(CC)noc1C
|
CCCC[C@H]CC))C=O)NCC[C@@H]4CNC=O)ccCC))noc5C
|
[C][C][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][C][=N][O][C][=Ring1][#Branch1][C]
|
CCCC[C@H](CC)C2=O.c15c7noc1C.N12CC[C@@H]16.C35=O.C46.N34.C7C
| 0.217687
| 0.142292
| 0.068702
| 0.52139
| 0.004874
| 0.373371
| 0.01
| 0
| 0
| 0.02
| 0.094809
| 0.084921
| 0.180102
| 0.175454
| 0.167333
| 0.085022
| 0.365657
| 0.000015
| 0.1
| 0.115108
| 0
| 0.000001
| -7.4
| -5.9
| -7.8
| -7.3
| -7.6
| 0.743179
|
CCOC(=O)COC(=O)C(C)(C)c1ccc(Cl)cc1
|
CCOC=O)COC=O)CC)C)ccccCl)cc6
|
[C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
c16ccc(Cl)cc1.C3(=O)C6(C)C.C2(=O)C5.CC4.O24.O35
| 0.373333
| 0.00947
| 0.12963
| 0.504351
| 0.000091
| 0.05367
| 0.02
| 0
| 0.001227
| 0
| 0.050965
| 0.094089
| 0.149333
| 0.028411
| 0.142926
| 0.034571
| 0.339908
| 0.001471
| 0.142857
| 0.151261
| 0
| 0.043771
| -6.6
| -5.7
| -5.5
| -6.9
| -8.2
| 0.78029
|
CCOc1cc(C(=O)N[C@H]2CN(C(C)C)CC[C@@H]2C)ccc1C
|
CCOcccC=O)N[C@H]CNCC)C))CC[C@@H]6C)))))))))ccc6C
|
[C][C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C@@H1][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][Ring1][C]
|
c15cc8ccc1C.[C@H]17CN6CC[C@@H]1C.C38=O.C6(C)C.CC4.O45.N37
| 0.341085
| 0.150186
| 0.107438
| 0.519898
| 0.066945
| 0.011071
| 0.03
| 0
| 0
| 0.01
| 0.141661
| 0.127546
| 0.313333
| 0.005352
| 0.154088
| 0.047267
| 0.363401
| 0
| 0.147287
| 0.155039
| 0
| 0.000013
| -8
| -6.6
| -8.1
| -8.1
| -8
| 0.905973
|
CC1(C)CN(C(=O)[C@H]2CC23CCCC3)C[C@H]1NCc1ccon1
|
CCC)CNC=O)[C@H]CC3CCCC5))))))))C[C@H]5NCcccon5
|
[C][C][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1][C][C@H1][Ring1][#C][N][C][C][C][=C][O][N][=Ring1][Branch1]
|
CC1(C)CN4C[C@H]16.[C@H]17CC12CCCC2.c18ccon1.C47=O.N56.C58
| 0.241135
| 0.106198
| 0.062016
| 0.514325
| 0.010554
| 0.103919
| 0.05
| 0
| 0
| 0.01
| 0.112298
| 0.074744
| 0.248588
| 0.055748
| 0.138465
| 0.035629
| 0.35498
| 0.000859
| 0.094203
| 0.109489
| 0
| 0.000739
| -8.6
| -7.5
| -8.3
| -8.5
| -7.6
| 0.927109
|
CCN(c1ncc(F)cc1C(=O)OC)[C@@H](C)Cc1ccc(OC)cc1
|
CCNcnccF)cc6C=O)OC)))))))))[C@@H]C)CccccOC))cc6
|
[C][C][N][Branch2][Ring1][C][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
|
c16ncc(F)cc17.c18ccc3cc1.[C@H]5(C)C8.N456.C27=O.CC4.O2C.O3C
| 0.301075
| 0.171239
| 0.166667
| 0.537235
| 0.001814
| 0.047274
| 0.04
| 0
| 0
| 0.02
| 0.053763
| 0.110782
| 0.252413
| 0.019317
| 0.306186
| 0.084467
| 0.3896
| 0.000004
| 0.175573
| 0.210938
| 0
| 0.040722
| -8
| -6
| -7.6
| -6.9
| -6.3
| 0.718665
|
C[C@@H](NC1CC1)C(=O)N1CCO[C@H](CC(=O)O)C1
|
C[C@@H]NCCC3))))C=O)NCCO[C@H]CC=O)O)))C6
|
[C][C@@H1][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2]
|
N12CCO[C@H]5C1.C[C@@H]3C2=O.C5C(=O)O.C14CC1.N34
| 0.15873
| 0.102031
| 0.034483
| 0.50504
| 0.002001
| 0.400528
| 0.01
| 0
| 0.000089
| 0
| 0.127227
| 0.061733
| 0.172285
| 0.359813
| 0.009396
| 0.000845
| 0.340949
| 0
| 0.080645
| 0.071429
| 0
| 0.009026
| -6.5
| -5.8
| -6.5
| -6.5
| -6.7
| 0.713688
|
C[C@@H](C#N)C(=O)N(CCO)CCNC(=O)c1cc(C(N)=O)cn1C
|
C[C@@H]C#N))C=O)NCCO)))CCNC=O)cccCN)=O))cn5C
|
[C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][Branch2][C]
|
c17cc8cn1C.C[C@@H](C#N)C2=O.N245.C4CO.C5C6.C37=O.C8(N)=O.N36
| 0.229391
| 0.006782
| 0.08
| 0.529193
| 0.00043
| 0.52589
| 0.06
| 0
| 0
| 0.08
| 0.050533
| 0.069786
| 0.18018
| 0.6756
| 0.148886
| 0.000155
| 0.377447
| 0
| 0.103704
| 0.079137
| 0
| 0.041694
| -7.6
| -7
| -7.6
| -6.9
| -7
| 0.548895
|
C=C[C@@H](CO)NC(=O)Cc1cccc(OCC(F)(F)F)c1
|
C=C[C@@H]CO))NC=O)CcccccOCCF)F)F))))c6
|
[C][=C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N]
|
c16cccc4c1.C=C[C@H]5CO.C3C(F)(F)F.C2(=O)C6.N25.O34
| 0.325203
| 0.006744
| 0.153153
| 0.514045
| 0.001122
| 0.10078
| 0.01
| 0
| 0.003388
| 0.07
| 0.02381
| 0.073648
| 0.191945
| 0.077577
| 0.107094
| 0.009675
| 0.354557
| 0.04907
| 0.109375
| 0.125984
| 0
| 0.065064
| -7
| -6.5
| -7.5
| -7.2
| -7.6
| 0.755664
|
Cc1ccc(C#N)cc1S(=O)(=O)NCC(C)(C)C[C@H](C)O
|
CccccC#N))cc6S=O)=O)NCCC)C)C[C@H]C)O
|
[C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O]
|
Cc1ccc(C#N)cc1S3(=O)=O.C2C(C)(C)C[C@H](C)O.N23
| 0.444444
| 0.006802
| 0.155963
| 0.525348
| 0.00059
| 0.467168
| 0.03
| 0
| 0
| 0.01
| 0.069775
| 0.095637
| 0.209283
| 0.544842
| 0.113777
| 0.023027
| 0.371637
| 0.047385
| 0.157025
| 0.146341
| 0
| 0.045015
| -7.3
| -5.9
| -7.5
| -7.4
| -7.1
| 0.839908
|
N#CCNC(=O)CNS(=O)(=O)C[C@@H]1CCCCO1
|
N#CCNC=O)CNS=O)=O)C[C@@H]CCCCO6
|
[N][#C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1]
|
[C@@H]16CCCCO1.S5(=O)(=O)C6.C2(=O)C4.N#CC3.N23.N45
| 0.106061
| 0.004749
| 0.043103
| 0.510565
| 0.000734
| 0.393141
| 0
| 0
| 0.008128
| 0
| 0.074522
| 0.058525
| 0.089366
| 0.627566
| 0.007657
| 0.000233
| 0.349298
| 0
| 0.08871
| 0.0625
| 0
| 0.002316
| -6.1
| -5.9
| -6.3
| -5.8
| -6.6
| 0.611569
|
CN(CCNC(=O)/C=C/C(C)(C)C)c1ccc(-c2nn[nH]n2)nn1
|
CNCCNC=O)/C=C/CC)C)C))))))))cccc-cnn[nH]n5)))))nn6
|
[C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][N][=N][Ring1][O]
|
c16ccc8nn1.C=7C(C)(C)C.c18nn[nH]n1.C3(=O)C=7.CN46.C4C5.N35
| 0.238596
| 0.130065
| 0.086614
| 0.54544
| 0.003923
| 0.47126
| 0.04
| 0
| 0
| 0.01
| 0.0421
| 0.07264
| 0.137931
| 0.71813
| 0.264135
| 0.004518
| 0.401999
| 0.000002
| 0.117647
| 0.108696
| 0
| 0.009533
| -7.8
| -7.2
| -7.6
| -7.1
| -8.8
| 0.753608
|
CCN(C)C(=O)[C@H](C)NC(=O)Cc1cccc(OCC#N)c1
|
CCNC)C=O)[C@H]C)NC=O)CcccccOCC#N))))c6
|
[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2]
|
c18cccc5c1.C2(=O)[C@@H]7C.C3(=O)C8.N26C.C4C#N.CC6.N37.O45
| 0.333333
| 0.008227
| 0.10084
| 0.514046
| 0.000204
| 0.473554
| 0.03
| 0
| 0
| 0
| 0.059524
| 0.09245
| 0.198511
| 0.493667
| 0.146826
| 0.007905
| 0.354559
| 0.011663
| 0.150794
| 0.149606
| 0
| 0.123102
| -7.1
| -6.4
| -5.3
| -6.8
| -7.4
| 0.81787
|
CC[C@H](CC(F)(F)F)NC(=O)C(=O)N1C[C@@H](C)[C@H]1c1ccccc1
|
CC[C@H]CCF)F)F)))NC=O)C=O)NC[C@@H]C)[C@H]4cccccc6
|
[C][C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
CC[C@@H]4CC(F)(F)F.N13C[C@@H](C)[C@H]15.c15ccccc1.C2(=O)C3=O.N24
| 0.296296
| 0.161732
| 0.162393
| 0.509817
| 0.001721
| 0.035528
| 0.01
| 0
| 0
| 0.02
| 0.074067
| 0.101029
| 0.186253
| 0.017001
| 0.139045
| 0.03105
| 0.348167
| 0.000179
| 0.153846
| 0.110294
| 0
| 0.111126
| -7.4
| -5.8
| -7.8
| -6.6
| -7.6
| 0.855239
|
CC[C@@H]1CCCC[C@H]1C(=O)NC[C@H]1CCN(CC(F)(F)F)C1
|
CC[C@@H]CCCC[C@H]6C=O)NC[C@H]CCNCCF)F)F)))C5
|
[C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2]
|
[C@@H]16CCCC[C@H]15.[C@H]17CCN4C1.C4C(F)(F)F.C25=O.CC6.N23.C37
| 0.108844
| 0.09717
| 0.081967
| 0.50687
| 0.019016
| 0.001951
| 0
| 0
| 0
| 0
| 0.096803
| 0.055045
| 0.190947
| 0.001098
| 0.008634
| 0.019252
| 0.343714
| 0
| 0.081481
| 0.05
| 0
| 0.000424
| -7.8
| -6.2
| -8
| -7.5
| -7.8
| 0.843521
|
CC(C)CC(=O)N[C@H]1CCN(CC(=O)N(C)c2ccccc2)C[C@@H]1O
|
CCC)CC=O)N[C@H]CCNCC=O)NC)cccccc6)))))))))C[C@@H]6O
|
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][P][O]
|
[C@H]17CCN5C[C@@H]1O.CC(C)CC3=O.c16ccccc1.C5C4=O.N46C.N37
| 0.336996
| 0.15908
| 0.09375
| 0.513235
| 0.005945
| 0.391235
| 0.01
| 0
| 0
| 0.03
| 0.143306
| 0.110176
| 0.229885
| 0.286029
| 0.158846
| 0.009752
| 0.353333
| 0.000363
| 0.212598
| 0.131387
| 0
| 0.000035
| -8.3
| -6.8
| -8.5
| -7.3
| -7.6
| 0.812243
|
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