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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1cc(S(=O)(=O)NC[C@H]2Cc3ccccc32)ccc1F
|
CcccS=O)=O)NC[C@H]Ccccccc68)))))))))))ccc6F
|
[C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][F]
|
Cc1cc(S5(=O)=O)ccc1F.C4[C@H]1Cc2ccccc21.N45
| 0.27907
| 0.451154
| 0.262136
| 0.529662
| 0.004988
| 0.021652
| 0.01
| 0
| 0.000805
| 0
| 0.050818
| 0.147056
| 0.195286
| 0.013268
| 0.238559
| 0.033929
| 0.378157
| 0.000449
| 0.274336
| 0.16
| 0
| 0.178293
| -7.4
| -6.1
| -8.8
| -8.1
| -8.5
| 0.943863
|
CCCN(C)[C@@H]1CCCN(C(=O)c2oc(CC(C)C)nc2C)C1
|
CCCNC)[C@@H]CCCNC=O)cocCCC)C)))nc5C)))))))C6
|
[C][C][C][N][Branch1][C][C][C@@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][C][=Ring1][=Branch2][C][C][Ring2][Ring1][C]
|
[C@@H]15CCCN3C1.c16oc7nc1C.C7C(C)C.CCC4.N45C.C36=O
| 0.231884
| 0.127437
| 0.063492
| 0.519122
| 0.013512
| 0.034248
| 0.01
| 0
| 0
| 0
| 0.128691
| 0.087362
| 0.203443
| 0.015819
| 0.15859
| 0.051247
| 0.362229
| 0
| 0.129771
| 0.11194
| 0
| 0.000002
| -7.6
| -6.2
| -5.7
| -7.1
| -7.3
| 0.807533
|
O=C(CCn1ccnn1)NC[C@H]1C[C@@H](NCCO)C1
|
O=CCCnccnn5)))))))NC[C@H]C[C@@H]NCCO))))C4
|
[O][=C][Branch1][#Branch2][C][C][N][C][=C][N][=N][Ring1][Branch1][N][C][C@H1][C][C@@H1][Branch1][Branch1][N][C][C][O][C][Ring1][Branch2]
|
O=C2CC6.n16ccnn1.[C@H]17C[C@@H]5C1.C4CO.N23.C37.N45
| 0.219608
| 0.105758
| 0.041667
| 0.523414
| 0.007196
| 0.474675
| 0.01
| 0
| 0.000008
| 0
| 0.062813
| 0.055344
| 0.138813
| 0.619884
| 0.13065
| 0.000254
| 0.368714
| 0
| 0.069231
| 0.068702
| 0
| 0.009496
| -6.5
| -5.4
| -6.5
| -6
| -6.7
| 0.57015
|
COCn1ncc(C)c1CN1CC[C@H](c2ccccc2)[C@H](C)C1
|
COCnnccC)c5CNCC[C@H]cccccc6))))))[C@H]C)C6
|
[C][O][C][N][N][=C][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][=N]
|
N13CC[C@H]6[C@H](C)C1.n14ncc(C)c15.c16ccccc1.COC4.C35
| 0.29304
| 0.426401
| 0.122951
| 0.517627
| 0.080852
| 0.001579
| 0.03
| 0
| 0
| 0.01
| 0.110959
| 0.130931
| 0.337596
| 0.000827
| 0.323788
| 0.035338
| 0.35997
| 0
| 0.217742
| 0.142857
| 0
| 0.000959
| -7.8
| -6.7
| -5.9
| -8.5
| -7.8
| 0.847096
|
O=c1cc(-c2cc3ccc(O)cc3oc2=O)c2ccc(O)c(O)c2o1
|
O=ccc-ccccccO)cc6oc%10=O)))))))))))ccccO)cO)c6o%10
|
[O][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring2][Ring1][Branch2]
|
O=c1cc4c2ccc(O)c(O)c2o1.c14cc2ccc(O)cc2oc1=O
| 0.2
| 0.119356
| 0.165289
| 0.551629
| 0.004539
| 0.532648
| 0.08
| 0
| 0.000261
| 0.05
| 0.017857
| 0.125515
| 0.053435
| 0.53031
| 0.0027
| 0.050145
| 0.41135
| 0.000001
| 0.165414
| 0.2
| 0
| 0.003629
| -10.3
| -9
| -9.9
| -11.1
| -8.9
| 0.360193
|
CNS(=O)(=O)NCC(=O)N1C[C@@H](NCCF)[C@@H](n2ccnn2)C1
|
CNS=O)=O)NCC=O)NC[C@@H]NCCF))))[C@@H]nccnn5)))))C5
|
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch1][N][C][C][F][C@@H1][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][=C]
|
N13C[C@@H]6[C@@H]7C1.CNS(=O)(=O)N4.n17ccnn1.C4C3=O.C5CF.N56
| 0.164948
| 0.107011
| 0.08871
| 0.519425
| 0.004058
| 0.444436
| 0.06
| 0
| 0.000004
| 0.02
| 0.056818
| 0.080181
| 0.126844
| 0.667294
| 0.134894
| 0.000011
| 0.362687
| 0
| 0.103704
| 0.071429
| 0
| 0.003226
| -6.8
| -6.3
| -6.8
| -6.6
| -6.3
| 0.482858
|
CCc1nc(CN2C[C@@H](c3ccc(C)cc3)C[C@@H]2C)n[nH]1
|
CCcncCNC[C@@H]ccccC)cc6))))))C[C@@H]5C)))))))n[nH]5
|
[C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][N][C][=N][NH1][Ring2][Ring1][Ring1]
|
N14C[C@@H]7C[C@@H]1C.c17ccc(C)cc1.c15nc6n[nH]1.CC5.C46
| 0.333333
| 0.401269
| 0.18018
| 0.520563
| 0.174723
| 0.018003
| 0.04
| 0
| 0
| 0
| 0.097998
| 0.130669
| 0.27451
| 0.009235
| 0.317554
| 0.039762
| 0.364407
| 0.000013
| 0.16
| 0.177419
| 0
| 0.018477
| -8.7
| -6.9
| -6.2
| -8.6
| -8.6
| 0.938228
|
CCOCC(=O)N1C[C@H](NC(=O)c2cn(C)cn2)C[C@@H]1C
|
CCOCC=O)NC[C@H]NC=O)ccnC)cn5)))))))C[C@@H]5C
|
[C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][=C][C]
|
N13C[C@H]7C[C@@H]1C.c18cn(C)cn1.C6C3=O.C48=O.CC5.O56.N47
| 0.175824
| 0.148886
| 0.066116
| 0.522066
| 0.001497
| 0.362315
| 0.03
| 0
| 0
| 0
| 0.108095
| 0.094111
| 0.193384
| 0.34571
| 0.16222
| 0.001673
| 0.366678
| 0.000003
| 0.117188
| 0.107692
| 0
| 0.024288
| -7.1
| -6.1
| -6.6
| -6.4
| -6
| 0.840015
|
CN(C)CCCC(=O)NC1(C)CCN(Cc2ccn(C)c(=O)c2)CC1
|
CNC)CCCC=O)NCC)CCNCcccnC)c=O)c6)))))))CC6
|
[C][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][S][C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][Ring1][S]
|
C15(C)CCN6CC1.c17ccn(C)c(=O)c1.C4CCC3=O.CN4C.N35.C67
| 0.217687
| 0.133547
| 0.085271
| 0.528768
| 0.051978
| 0.099856
| 0.03
| 0
| 0
| 0
| 0.095394
| 0.120493
| 0.266667
| 0.076598
| 0.132146
| 0.006275
| 0.376805
| 0.000005
| 0.212598
| 0.156716
| 0
| 0
| -7.8
| -6.4
| -7.3
| -7.1
| -7
| 0.804379
|
CC(C)[C@@H](O)C(=O)NC1(CNC(=O)C2(C(C)(F)F)CC2)CC1
|
CCC)[C@@H]O)C=O)NCCNC=O)CCC)F)F))CC3))))))CC3
|
[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch1][C][C][Ring1][=C]
|
CC(C)[C@@H](O)C3=O.C158CC1.C179CC1.C9(C)(F)F.C47=O.N35.C68.N46
| 0.179775
| 0.104895
| 0.067227
| 0.51032
| 0.001451
| 0.364964
| 0.02
| 0
| 0
| 0
| 0.133333
| 0.046107
| 0.13986
| 0.333487
| 0.007682
| 0.006969
| 0.348928
| 0.010227
| 0.076336
| 0.083969
| 0
| 0.005863
| -7
| -5.8
| -6.7
| -6.9
| -8
| 0.659956
|
CC[C@H](C)C(=O)N1CC[C@H](CNC(=O)c2ccc3nncn3c2)C1
|
CC[C@H]C)C=O)NCC[C@H]CNC=O)ccccnncn5c9))))))))))))C5
|
[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring2][Ring1][C]
|
c17ccc2nncn2c1.CC[C@H](C)C4=O.N14CC[C@H]8C1.C57=O.C68.N56
| 0.269504
| 0.4
| 0.103175
| 0.532814
| 0.002735
| 0.481069
| 0
| 0
| 0
| 0.02
| 0.102273
| 0.107739
| 0.194444
| 0.401949
| 0.42186
| 0.0114
| 0.382918
| 0.019466
| 0.150376
| 0.124088
| 0
| 0.027952
| -8.8
| -7.7
| -8.4
| -8
| -8.9
| 0.897946
|
O=S(=O)(c1c[nH]cn1)N1CC=C(c2ccc(Cl)cc2)CC1
|
O=S=O)cc[nH]cn5)))))NCC=CccccCl)cc6))))))CC6
|
[O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N]
|
N13CC=C(c2ccc(Cl)cc2)CC1.O=S3(=O)c1c[nH]cn1
| 0.275862
| 0.350643
| 0.235849
| 0.514477
| 0.001847
| 0.205918
| 0.12
| 0
| 0.019497
| 0.04
| 0.045568
| 0.13929
| 0.136253
| 0.122667
| 0.219089
| 0.035773
| 0.35521
| 0.055348
| 0.208333
| 0.140625
| 0
| 0.049316
| -8.5
| -6.4
| -8.3
| -8
| -9
| 0.943588
|
C=CCCCN1CC[C@H](NC(=O)c2c(C)nn(C)c2OC)[C@H](O)C1
|
C=CCCCNCC[C@H]NC=O)ccC)nnC)c5OC)))))))))[C@H]O)C6
|
[C][=C][C][C][C][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1]
|
N15CC[C@H]6[C@H](O)C1.c17c(C)nn(C)c14.C=CCCC5.C37=O.N36.O4C
| 0.176871
| 0.130576
| 0.070313
| 0.526946
| 0.059918
| 0.464149
| 0.02
| 0
| 0
| 0.03
| 0.130419
| 0.093885
| 0.210363
| 0.414722
| 0.147619
| 0.005846
| 0.374052
| 0.000107
| 0.152672
| 0.109489
| 0
| 0.000117
| -7.3
| -5.6
| -7
| -7
| -7
| 0.570434
|
CCn1ncc(C(=O)NC2CN(Cc3cc(=O)n4nccc4[nH]3)C2)n1
|
CCnnccC=O)NCCNCccc=O)nnccc5[nH]9))))))))))C4))))))n5
|
[C][C][N][N][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=C][C][=Branch1][C][=O][N][N][=C][C][=C][Ring1][Branch1][NH1][Ring1][#Branch2][C][Ring1][#C][=N][Ring2][Ring1][#Branch1]
|
c1%10cc(=O)n2nccc2[nH]1.n19ncc8n1.C17CN6C1.C58=O.CC9.N57.C6%10
| 0.213333
| 0.141185
| 0.126984
| 0.540384
| 0.006158
| 0.50463
| 0.11
| 0
| 0.000003
| 0
| 0.056002
| 0.130906
| 0.144224
| 0.705893
| 0.116784
| 0.00033
| 0.394358
| 0
| 0.147059
| 0.137681
| 0
| 0.052552
| -8.8
| -7.4
| -8.1
| -7.4
| -8.3
| 0.630601
|
CO[C@@H]1CN(CC#N)C[C@H]1NC(=O)C[C@@H]1NC(=O)NC1=O
|
CO[C@@H]CNCC#N)))C[C@H]5NC=O)C[C@@H]NC=O)NC5=O
|
[C][O][C@@H1][C][N][Branch1][Ring2][C][C][#N][C][C@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C][C@@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O]
|
[C@@H]13CN4C[C@H]15.[C@@H]16NC(=O)NC1=O.C2(=O)C6.C4C#N.CO3.N25
| 0.097222
| 0.125134
| 0.04878
| 0.510618
| 0.007606
| 0.439599
| 0.06
| 0
| 0.001227
| 0.01
| 0.080508
| 0.080067
| 0.157635
| 0.647758
| 0.006892
| 0.000019
| 0.349378
| 0
| 0.083333
| 0.125
| 0
| 0.016199
| -6.8
| -6.7
| -7.3
| -7.3
| -6.4
| 0.395056
|
CC(C)[C@@H](C)C(=O)N[C@H](C)C1CCN(C(=O)c2ccco2)CC1
|
CCC)[C@@H]C)C=O)N[C@H]C)CCCNC=O)cccco5))))))CC6
|
[C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N]
|
CC(C)[C@@H](C)C3=O.C17CCN4CC1.c16ccco1.[C@H]57C.C46=O.N35
| 0.231884
| 0.132146
| 0.072
| 0.50827
| 0.003901
| 0.152656
| 0.01
| 0
| 0
| 0
| 0.13525
| 0.096374
| 0.191388
| 0.074533
| 0.15859
| 0.055316
| 0.34583
| 0.000156
| 0.138462
| 0.11194
| 0
| 0.000187
| -8
| -6.8
| -8.5
| -7.2
| -8.1
| 0.907084
|
OCC[C@@H]1CN(Cc2ccccc2O)CCN1C1CCCCC1
|
OCC[C@@H]CNCcccccc6O))))))))CCN6CCCCCC6
|
[O][C][C][C@@H1][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1]
|
[C@@H]15CN3CCN14.c16ccccc1O.C14CCCCC1.OCC5.C36
| 0.383142
| 0.353553
| 0.069767
| 0.512424
| 0.027848
| 0.030741
| 0
| 0
| 0
| 0
| 0.07785
| 0.104198
| 0.267958
| 0.014669
| 0.142479
| 0.029876
| 0.352108
| 0.000006
| 0.1875
| 0.108696
| 0
| 0.00001
| -7.9
| -7.1
| -8.2
| -7.6
| -7.3
| 0.875927
|
CN(C)CCn1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)n1
|
CNC)CCncccNC=O)CNC=O)NCCCCC5))))C5=O)))))))))n5
|
[C][N][Branch1][C][C][C][C][N][C][=C][C][Branch2][Ring1][#Branch2][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][=N][Ring2][Ring1][Ring2]
|
N18C(=O)NC2(CCCC2)C1=O.n17ccc6n1.C4(=O)C8.CN5C.C5C7.N46
| 0.141026
| 0.349482
| 0.093023
| 0.532207
| 0.001195
| 0.535798
| 0.03
| 0
| 0
| 0
| 0.077308
| 0.113164
| 0.149748
| 0.714195
| 0.140731
| 0.002105
| 0.382002
| 0
| 0.165414
| 0.138686
| 0
| 0.005302
| -7.7
| -6.5
| -8.5
| -7.7
| -7.7
| 0.717996
|
O=C(NC[C@H]1COCCN1CCCO)[C@H]1COCCO1
|
O=CNC[C@H]COCCN6CCCO))))))))))))[C@H]COCCO6
|
[O][=C][Branch1][#C][N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][C][O][C@H1][C][O][C][C][O][Ring1][=Branch1]
|
[C@H]16COCCN14.[C@H]15COCCO1.C4CCO.O=C25.N23.C36
| 0.12766
| 0.092331
| 0.015748
| 0.508827
| 0.004972
| 0.426143
| 0.01
| 0
| 0
| 0
| 0.067206
| 0.054058
| 0.184991
| 0.403589
| 0.006892
| 0.000086
| 0.346672
| 0
| 0.075188
| 0.058824
| 0
| 0.001591
| -6.3
| -5.2
| -5.8
| -5.9
| -6.5
| 0.625731
|
CN(CC(C)(CO)CO)C(=O)[C@H]1CC(C(=O)O)=NO1
|
CNCCC)CO))CO))))C=O)[C@H]CCC=O)O))=NO5
|
[C][N][Branch1][N][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C@H1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][O][Ring1][Branch2]
|
[C@H]14CC(C(=O)O)=NO1.C3C(C)(CO)CO.CN23.C24=O
| 0.211382
| 0.006185
| 0.052174
| 0.510444
| 0.001471
| 0.462821
| 0.03
| 0
| 0.000756
| 0
| 0.08105
| 0.055556
| 0.152078
| 0.606033
| 0.00689
| 0.000091
| 0.349115
| 0
| 0.08
| 0.088
| 0
| 0.003954
| -6.3
| -5.7
| -6.2
| -5.8
| -5.3
| 0.551496
|
NC(=O)c1ccc(C(=O)N2CCCO[C@@H](CNCCO)C2)cn1
|
NC=O)ccccC=O)NCCCO[C@@H]CNCCO)))))C7))))))))cn6
|
[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C@@H1][Branch1][=Branch1][C][N][C][C][O][C][Ring1][N][C][=N][Ring2][Ring1][Ring2]
|
N13CCCO[C@@H]8C1.c16ccc7cn1.NC6=O.C37=O.C5CO.C48.N45
| 0.314607
| 0.140162
| 0.096774
| 0.519845
| 0.000846
| 0.602049
| 0.05
| 0
| 0
| 0.04
| 0.061891
| 0.096468
| 0.227564
| 0.698227
| 0.143681
| 0.000226
| 0.363321
| 0
| 0.12782
| 0.118519
| 0
| 0.029646
| -8
| -7.2
| -6.7
| -7.3
| -7.6
| 0.577911
|
CC1=CC[C@@H](C(=O)N2CCC[C@@]23CCN(C2CCCC2)C3=O)CC1
|
CC=CC[C@@H]C=O)NCCC[C@@]5CCNCCCCC5)))))C5=O)))))))))))CC6
|
[C][C][=C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@@][Ring1][Branch1][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][#Branch1]
|
N14CCC[C@@]12CCN6C2=O.CC1=CC[C@@H]5CC1.C16CCCC1.C45=O
| 0.100629
| 0.099755
| 0.060606
| 0.50234
| 0.006876
| 0.009851
| 0.01
| 0
| 0
| 0.04
| 0.106013
| 0.078975
| 0.239394
| 0.003688
| 0.007258
| 0.044785
| 0.336869
| 0
| 0.1
| 0.099291
| 0
| 0.000006
| -9.4
| -6.7
| -8.9
| -8.1
| -8
| 0.729208
|
CC(C(=O)N1CC[C@@H](NCc2cnc(C)o2)C1)=C1CCCC1
|
CCC=O)NCC[C@@H]NCccncC)o5)))))))C5))))))=CCCCC5
|
[C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][N][C][C][=C][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][=N][=C][C][C][C][C][Ring1][Branch1]
|
N13CC[C@@H]5C1.c17cnc(C)o1.CC=6C3=O.C1=6CCCC1.N45.C47
| 0.231884
| 0.319941
| 0.072
| 0.525743
| 0.006286
| 0.098386
| 0.03
| 0
| 0
| 0.03
| 0.094498
| 0.076014
| 0.169106
| 0.054964
| 0.144915
| 0.035818
| 0.372234
| 0.002728
| 0.104478
| 0.103704
| 0
| 0.007753
| -8.5
| -6.8
| -5.9
| -8.4
| -7.7
| 0.868576
|
O=C(CNC(=O)c1cc(C(F)(F)F)ccn1)OCC1CC1
|
O=CCNC=O)cccCF)F)F))ccn6)))))))))OCCCC3
|
[O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2][O][C][C][C][C][Ring1][Ring1]
|
c16cc8ccn1.O=C2C5.C8(F)(F)F.C36=O.C17CC1.N35.O24.C47
| 0.229885
| 0.140229
| 0.163636
| 0.520346
| 0.000411
| 0.233107
| 0.01
| 0.000007
| 0.075916
| 0.01
| 0.068041
| 0.079623
| 0.142266
| 0.18245
| 0.139045
| 0.011116
| 0.364078
| 0.11729
| 0.100775
| 0.108527
| 0
| 0.013638
| -7.4
| -7.2
| -7.3
| -7
| -7.4
| 0.84194
|
C[C@H](CC(=O)N1CCC[C@H]1[C@@H]1CCCOC1)c1cnn(C)c1
|
C[C@H]CC=O)NCCC[C@H]5[C@@H]CCCOC6)))))))))))))ccnnC)c5
|
[C][C@H1][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1]
|
C[C@@H]3CC2=O.N12CCC[C@H]14.[C@@H]14CCCOC1.c13cnn(C)c1
| 0.166667
| 0.27735
| 0.055118
| 0.514795
| 0.010985
| 0.027904
| 0.04
| 0
| 0
| 0.01
| 0.121349
| 0.085525
| 0.270042
| 0.016558
| 0.171836
| 0.021469
| 0.35569
| 0.000121
| 0.112782
| 0.07971
| 0
| 0.000833
| -7.8
| -6.8
| -5.6
| -7.6
| -8.1
| 0.85755
|
Cc1sccc1C(=O)N(C)C1CN(Cc2csc(C3CC3)n2)C1
|
Ccsccc5C=O)NC)CCNCccscCCC3)))n5))))))C4
|
[C][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][S][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Ring1][=N]
|
Cc1sccc17.c18csc9n1.C16CN5C1.C47=O.N46C.C19CC1.C58
| 0.263736
| 0.131617
| 0.106557
| 0.52698
| 0.024071
| 0.004608
| 0.03
| 0
| 0
| 0.01
| 0.107143
| 0.100494
| 0.22549
| 0.002372
| 0.353553
| 0.041645
| 0.374103
| 0
| 0.164063
| 0.12782
| 0
| 0.121828
| -7.2
| -5.9
| -7
| -7.2
| -6.9
| 0.832164
|
CCN1CCCC[C@@H]1C(=O)NC1CN(Cc2ccnc(Cl)c2)C1
|
CCNCCCC[C@@H]6C=O)NCCNCcccncCl)c6)))))))C4
|
[C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N]
|
N14CCCC[C@@H]17.c18ccnc(Cl)c1.C16CN5C1.C37=O.CC4.N36.C58
| 0.22695
| 0.356348
| 0.088
| 0.520224
| 0.339679
| 0.032207
| 0.05
| 0
| 0
| 0
| 0.086514
| 0.101639
| 0.196933
| 0.023029
| 0.157205
| 0.013194
| 0.363894
| 0.000638
| 0.145038
| 0.10219
| 0
| 0.006561
| -7.7
| -6.3
| -5.8
| -6.6
| -6.9
| 0.834458
|
Cc1ccc(OCCN(C)C(=O)OC2CCOCC2)cc1
|
CccccOCCNC)C=O)OCCCOCC6))))))))))))cc6
|
[C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
|
Cc1ccc7cc1.C16CCOCC1.C5C8.N48C.C34=O.O57.O36
| 0.294574
| 0.152099
| 0.149123
| 0.513134
| 0.000111
| 0.029381
| 0
| 0
| 0
| 0
| 0.105409
| 0.103819
| 0.247978
| 0.01727
| 0.132289
| 0.029838
| 0.35318
| 0.000308
| 0.169355
| 0.216667
| 0
| 0.024188
| -7.8
| -6.3
| -7.5
| -7.2
| -7.6
| 0.837062
|
O=C(CNC(=O)[C@@H]1C[C@H]2CNC[C@H]2N1)Cc1ccccc1
|
O=CCNC=O)[C@@H]C[C@H]CNC[C@H]5N8)))))))))))Ccccccc6
|
[O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][N][C][C@H1][Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
[C@@H]15C[C@H]2CNC[C@H]2N1.c16ccccc1.O=C(C4)C6.C35=O.N34
| 0.329412
| 0.423659
| 0.081967
| 0.511695
| 0.017675
| 0.298314
| 0.01
| 0
| 0
| 0.02
| 0.077615
| 0.097327
| 0.153333
| 0.237314
| 0.141443
| 0.000879
| 0.351005
| 0
| 0.149606
| 0.122137
| 0
| 0.09597
| -8.4
| -7.2
| -8.3
| -8
| -8.8
| 0.705134
|
Cc1nn2cccnc2c1C(=O)NCCN1CCOCC1(C)C
|
Ccnncccnc6c9C=O)NCCNCCOCC6C)C
|
[C][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C]
|
Cc1nn2cccnc2c16.N15CCOCC1(C)C.C36=O.C4C5.N34
| 0.243728
| 0.356348
| 0.096774
| 0.532265
| 0.00974
| 0.315401
| 0.06
| 0
| 0
| 0.03
| 0.095059
| 0.100274
| 0.170084
| 0.273864
| 0.325102
| 0.005048
| 0.382089
| 0.001352
| 0.153846
| 0.135338
| 0
| 0.02692
| -8.3
| -7.7
| -8
| -7.9
| -7.6
| 0.906146
|
C[C@@H]1CC[C@H](OC(=O)Cc2cnn(-c3ccccc3)n2)[C@H](C)C1
|
C[C@@H]CC[C@H]OC=O)Cccnn-cccccc6))))))n5))))))))[C@H]C)C6
|
[C][C@@H1][C][C][C@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C@H1][Branch1][C][C][C][Ring2][Ring1][=Branch1]
|
C[C@@H]1CC[C@H]5[C@H](C)C1.c16cnn7n1.c17ccccc1.C4(=O)C6.O45
| 0.258065
| 0.403239
| 0.132231
| 0.517391
| 0.000444
| 0.091492
| 0.04
| 0
| 0
| 0.01
| 0.140079
| 0.117187
| 0.208835
| 0.040253
| 0.376386
| 0.062774
| 0.359613
| 0.000169
| 0.170543
| 0.117647
| 0
| 0.051682
| -8.2
| -7.1
| -9
| -8
| -8.3
| 0.813539
|
N#CCN(CCC(=O)O)S(=O)(=O)c1cnc(N)nc1
|
N#CCNCCC=O)O))))S=O)=O)ccncN)nc6
|
[N][#C][C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1]
|
S4(=O)(=O)c1cnc(N)nc1.C3CC(=O)O.N#CC2.N234
| 0.190476
| 0.005891
| 0.109091
| 0.524809
| 0.000593
| 0.419885
| 0.06
| 0.003607
| 0.24892
| 0.04
| 0.018016
| 0.060867
| 0.109966
| 0.691771
| 0.109925
| 0.000185
| 0.370823
| 0
| 0.114754
| 0.070313
| 0
| 0.000066
| -5.7
| -5.9
| -6.2
| -6.4
| -5.9
| 0.634562
|
CC1(O)CN(C(=O)[C@@]23CCC(=O)N2CCS3)C1
|
CCO)CNC=O)[C@@]CCC=O)N5CCS8)))))))))C4
|
[C][C][Branch1][C][O][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][S][Ring1][=Branch2][C][Ring1][S]
|
[C@@]125CCC(=O)N1CCS2.CC1(O)CN4C1.C45=O
| 0.164609
| 0.226455
| 0.044643
| 0.505595
| 0.000868
| 0.11465
| 0.01
| 0.000002
| 0.030197
| 0.01
| 0.110801
| 0.07295
| 0.150289
| 0.089867
| 0.006192
| 0.000456
| 0.341787
| 0
| 0.10084
| 0.109244
| 0
| 0.003768
| -6.5
| -5.2
| -6.7
| -6.2
| -6.1
| 0.696147
|
Cc1cccc(C(=O)NC[C@H]2CN(Cc3nonc3C)CCCO2)c1
|
CcccccC=O)NC[C@H]CNCcnonc5C)))))))CCCO7))))))))))c6
|
[C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#Branch2][C][C][=N][O][N][=C][Ring1][Branch1][C][C][C][C][O][Ring1][=C][=C][Ring2][Ring1][Branch2]
|
[C@H]18CN6CCCO1.Cc1cccc7c1.c19nonc1C.C47=O.N45.C58.C69
| 0.274914
| 0.39375
| 0.134921
| 0.533786
| 0.009607
| 0.523305
| 0.01
| 0
| 0
| 0
| 0.073708
| 0.124377
| 0.234763
| 0.439514
| 0.342327
| 0.020436
| 0.384387
| 0.032005
| 0.180451
| 0.153285
| 0
| 0.014597
| -9.2
| -7.1
| -9.2
| -8.8
| -8.4
| 0.88928
|
C[C@@H](CNCCO)NC(=O)CN1CCNC(=O)C1
|
C[C@@H]CNCCO)))))NC=O)CNCCNC=O)C6
|
[C][C@@H1][Branch1][=Branch1][C][N][C][C][O][N][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1]
|
N16CCNC(=O)C1.C[C@H]3C4.C2(=O)C6.C5CO.N45.N23
| 0.211382
| 0.00564
| 0.043103
| 0.50728
| 0.006552
| 0.469387
| 0.01
| 0
| 0.000003
| 0.01
| 0.097222
| 0.07684
| 0.113242
| 0.616291
| 0.00715
| 0.000007
| 0.344334
| 0
| 0.097561
| 0.088
| 0
| 0.002657
| -5.8
| -5.5
| -6.1
| -5.7
| -6
| 0.378975
|
CNC(=O)NCC(=O)N1CC[C@H]([C@@H](C)NCc2nc(=O)n(C)[nH]2)C1
|
CNC=O)NCC=O)NCC[C@H][C@@H]C)NCcnc=O)nC)[nH]5))))))))C5
|
[C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][N][C][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][NH1][Ring1][#Branch1][C][Ring1][S]
|
c19nc(=O)n(C)[nH]1.N15CC[C@H]%10C1.C6C5=O.C34=O.[C@H]7%10C.CN3.N46.N78.C89
| 0.161616
| 0.125935
| 0.053846
| 0.522251
| 0.00359
| 0.487643
| 0.06
| 0
| 0
| 0.02
| 0.124122
| 0.097704
| 0.175926
| 0.65655
| 0.156526
| 0.000054
| 0.366957
| 0
| 0.118519
| 0.101449
| 0
| 0.000645
| -8
| -7.2
| -8.8
| -7.7
| -8
| 0.495003
|
CC(=O)NC1CCC(N(C)C(=S)NCC(N)=O)CC1
|
CC=O)NCCCCNC)C=S)NCCN)=O))))))CC6
|
[C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][N][Branch1][C][C][C][=Branch1][C][=S][N][C][C][Branch1][C][N][=O][C][C][Ring1][#C]
|
C14CCC5CC1.N5(C)C(=S)N3.C3C(N)=O.CC2=O.N24
| 0.121212
| 0.005616
| 0.033898
| 0.511061
| 0.000937
| 0.452703
| 0.05
| 0
| 0.000002
| 0
| 0.118678
| 0.0519
| 0.151351
| 0.505984
| 0.007866
| 0.000758
| 0.350048
| 0
| 0.088
| 0.062016
| 0
| 0.006401
| -6.5
| -5.3
| -7.2
| -6.9
| -6.8
| 0.619075
|
C[C@@H](C(=O)N(CCO)CCNC(=O)c1cnn[nH]1)n1cccn1
|
C[C@@H]C=O)NCCO)))CCNC=O)ccnn[nH]5)))))))))))ncccn5
|
[C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][N][C][=C][C][=N][Ring1][Branch1]
|
C[C@H]8C2=O.c17cnn[nH]1.n18cccn1.N245.C4CO.C5C6.C37=O.N36
| 0.22695
| 0.140162
| 0.079365
| 0.529582
| 0.004783
| 0.516215
| 0.18
| 0
| 0.000009
| 0.05
| 0.038278
| 0.069522
| 0.168582
| 0.674432
| 0.352089
| 0.000139
| 0.378035
| 0
| 0.094891
| 0.086331
| 0
| 0.022901
| -6.9
| -6.6
| -7.1
| -6.8
| -6.2
| 0.560706
|
CO[C@H](C)C(=N)NOCc1nc(-c2ccccc2C)no1
|
CO[C@H]C)C=N)NOCcnc-cccccc6C)))))))no5
|
[C][O][C@H1][Branch1][C][C][C][=Branch1][C][=N][N][O][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][Ring1][N]
|
[C@@H]3(C)C(=N)NO4.c16ccccc1C.c15nc6no1.CO3.C45
| 0.298039
| 0.170295
| 0.111111
| 0.539451
| 0.000088
| 0.453275
| 0.09
| 0
| 0.000203
| 0.02
| 0.053559
| 0.100419
| 0.125103
| 0.601356
| 0.272727
| 0.027399
| 0.392947
| 0.071783
| 0.16129
| 0.132813
| 0
| 0.093499
| -7.9
| -6.4
| -8.7
| -7.6
| -7.9
| 0.48042
|
CC(C)[C@@H]1CCCN(C(=O)Nc2cnnn2C)C1
|
CCC)[C@@H]CCCNC=O)Nccnnn5C))))))))C6
|
[C][C][Branch1][C][C][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][N][=N][N][Ring1][Branch1][C][C][Ring1][#C]
|
[C@@H]16CCCN3C1.c15cnnn1C.CC6C.C34=O.N45
| 0.174603
| 0.101598
| 0.052174
| 0.510164
| 0.001293
| 0.137187
| 0
| 0
| 0.000011
| 0
| 0.161112
| 0.086007
| 0.180791
| 0.115016
| 0.148735
| 0.012428
| 0.348692
| 0.03312
| 0.115702
| 0.070866
| 0
| 0.009342
| -7.6
| -6.8
| -8
| -7.5
| -8.2
| 0.870059
|
CCC(=O)NCC(=O)N1CC[C@H](NC(=O)c2cc(C)sn2)[C@H]1C
|
CCC=O)NCC=O)NCC[C@H]NC=O)cccC)sn5)))))))[C@H]5C
|
[C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][N][=Ring1][=Branch1][C@H1][Ring1][=C][C]
|
N14CC[C@H]7[C@H]1C.c18cc(C)sn1.CCC3=O.C6C4=O.C58=O.N36.N57
| 0.215054
| 0.136766
| 0.080645
| 0.518527
| 0.00063
| 0.489705
| 0
| 0
| 0
| 0
| 0.108434
| 0.084467
| 0.179245
| 0.617015
| 0.163045
| 0.004367
| 0.36133
| 0.000189
| 0.121212
| 0.11194
| 0
| 0.032065
| -7.9
| -5.9
| -7.4
| -7
| -7
| 0.82652
|
CS(=O)(=O)[C@@H]1CSCCN1C(=O)[C@@H]1CCS(=O)(=O)N1
|
CS=O)=O)[C@@H]CSCCN6C=O)[C@@H]CCS=O)=O)N5
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1]
|
CS(=O)(=O)[C@@H]1CSCCN12.[C@@H]13CCS(=O)(=O)N1.C23=O
| 0.121212
| 0.088483
| 0.06087
| 0.256094
| 0.000816
| 0.378365
| 0.1
| 0.000001
| 0.015184
| 0.04
| 0.09589
| 0.073492
| 0.091603
| 0.615891
| 0.006858
| 0.000083
| 0.342541
| 0
| 0.105691
| 0.062016
| 0
| 0.000526
| -6.7
| -5.1
| -6.3
| -6.5
| -5.8
| 0.670729
|
CCC(=O)NCC(=O)NC1CCN(C(=O)CNC(C)=O)CC1
|
CCC=O)NCC=O)NCCCNC=O)CNCC)=O)))))CC6
|
[C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][C][C][Ring1][=N]
|
C18CCN4CC1.CCC2=O.C6C3=O.C4(=O)C7.C5(C)=O.N26.N38.N57
| 0.125
| 0.00593
| 0.031496
| 0.508214
| 0.001804
| 0.513164
| 0
| 0
| 0
| 0
| 0.098765
| 0.065782
| 0.159204
| 0.606306
| 0.008674
| 0.00013
| 0.345745
| 0
| 0.098485
| 0.065693
| 0
| 0.003924
| -7.4
| -6.2
| -7.3
| -7
| -7
| 0.569709
|
Cc1ccc2ncc(C(=O)NCCCCn3ccnc3C)c(=O)n2c1
|
CccccnccC=O)NCCCCnccnc5C))))))))))))c=O)n6c%10
|
[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2]
|
Cc1ccc2ncc6c(=O)n2c1.n17ccnc1C.C5CCC7.C46=O.N45
| 0.244898
| 0.417855
| 0.173554
| 0.555608
| 0.006605
| 0.501004
| 0.03
| 0
| 0
| 0.02
| 0.032774
| 0.112645
| 0.187029
| 0.440203
| 0.106602
| 0.018845
| 0.417363
| 0.110119
| 0.164179
| 0.145985
| 0
| 0.121502
| -8.8
| -6.9
| -8.9
| -8.1
| -8.3
| 0.693439
|
Cc1cc(=O)c(C(=O)N2CCCN(CCc3ccns3)CC2)c[nH]1
|
Cccc=O)cC=O)NCCCNCCcccns5)))))))CC7))))))))c[nH]6
|
[C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][C][=C][C][=N][S][Ring1][Branch1][C][C][Ring1][=C][=C][NH1][Ring2][Ring1][#Branch1]
|
Cc1cc(=O)c6c[nH]1.N14CCCN5CC1.c17ccns1.C46=O.C5C7
| 0.233677
| 0.375
| 0.129032
| 0.527176
| 0.342901
| 0.3017
| 0.07
| 0
| 0
| 0.01
| 0.057213
| 0.135234
| 0.200154
| 0.216915
| 0.333333
| 0.013348
| 0.374399
| 0.036225
| 0.241935
| 0.148148
| 0
| 0.064306
| -8.8
| -6.6
| -8.2
| -7.5
| -7.4
| 0.911499
|
c1cc(NCC2CCCCC2)n(C[C@H]2CCOC2)n1
|
cccNCCCCCCC6))))))))nC[C@H]CCOC5))))))n5
|
[C][C][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][N][=Ring2][Ring1][Ring1]
|
c1cc4n5n1.C16CCCCC1.[C@H]17CCOC1.N34.C36.C57
| 0.194757
| 0.234772
| 0.04918
| 0.510016
| 0.00693
| 0.006695
| 0.06
| 0
| 0
| 0
| 0.08152
| 0.066606
| 0.177055
| 0.003972
| 0.143969
| 0.027003
| 0.348468
| 0.000003
| 0.083969
| 0.075188
| 0
| 0.004394
| -7
| -6
| -6.9
| -7.5
| -8.3
| 0.887505
|
O=C(NC1CN(C(=O)Cn2cnnn2)C1)c1ccsn1
|
O=CNCCNC=O)Cncnnn5)))))))C4)))))cccsn5
|
[O][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][N][C][C][=C][S][N][=Ring1][Branch1]
|
C15CN4C1.n17cnnn1.c16ccsn1.C4(=O)C7.O=C36.N35
| 0.212121
| 0.327777
| 0.07563
| 0.52816
| 0.001042
| 0.442375
| 0.01
| 0.000371
| 0.099013
| 0
| 0.047235
| 0.076696
| 0.108017
| 0.684069
| 0.321634
| 0.000118
| 0.375887
| 0
| 0.100775
| 0.091603
| 0
| 0.000122
| -7.6
| -6.4
| -7.2
| -7.2
| -6.9
| 0.756376
|
COCCCNC(=O)CN(C)[C@H]1CCN(C(=O)C(C)(C)C(F)F)C1
|
COCCCNC=O)CNC)[C@H]CCNC=O)CC)C)CF)F))))C5
|
[C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F][C][Ring1][=N]
|
C3(=O)C(C)(C)C(F)F.[C@H]17CCN3C1.C4CC5.C2(=O)C6.N67C.CO4.N25
| 0.12
| 0.006782
| 0.054688
| 0.511562
| 0.004217
| 0.131862
| 0
| 0
| 0
| 0
| 0.107143
| 0.061372
| 0.167428
| 0.107123
| 0.007861
| 0.004632
| 0.350805
| 0.00005
| 0.103704
| 0.086957
| 0
| 0.000019
| -6.6
| -5.1
| -6.9
| -6
| -7
| 0.630158
|
COc1ccc2c(c1)C[C@H](c1nc(-c3ccc(O)cc3F)no1)CO2
|
COcccccc6)C[C@H]cnc-ccccO)cc6F)))))))no5)))))CO6
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F][=N][O][Ring1][=N][C][O][Ring2][Ring1][Ring2]
|
c14ccc2c(c1)C[C@H]5CO2.c16ccc(O)cc1F.c15nc6no1.CO4
| 0.242424
| 0.127597
| 0.162602
| 0.567402
| 0.004145
| 0.4183
| 0.11
| 0
| 0.000061
| 0.01
| 0.057354
| 0.141572
| 0.214864
| 0.212001
| 0.076988
| 0.116639
| 0.435185
| 0.001572
| 0.154412
| 0.19697
| 0
| 0.232963
| -9.5
| -7.3
| -9.8
| -9.6
| -9.4
| 0.786757
|
C=C(C)CCN1CCC[C@@H]([C@H](C)NC(=O)c2ccn(C)n2)C1
|
C=CC)CCNCCC[C@@H][C@H]C)NC=O)cccnC)n5))))))))C6
|
[C][=C][Branch1][C][C][C][C][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][P]
|
N14CCC[C@@H]7C1.c16ccn(C)n1.C=C(C)CC4.[C@@H]57C.C36=O.N35
| 0.18638
| 0.123611
| 0.073171
| 0.52052
| 0.090629
| 0.039236
| 0.02
| 0
| 0
| 0.03
| 0.125
| 0.094576
| 0.231738
| 0.025605
| 0.155457
| 0.020428
| 0.364341
| 0.000199
| 0.15873
| 0.097015
| 0
| 0.000215
| -7.5
| -6.8
| -5.5
| -7.4
| -8.4
| 0.819919
|
CCCN1CCC[C@H]1C(=O)NC[C@H]1CCN1Cc1nc(O)n[nH]1
|
CCCNCCC[C@H]5C=O)NC[C@H]CCN4CcncO)n[nH]5
|
[C][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1]
|
N13CCC[C@H]16.c18nc(O)n[nH]1.[C@H]17CCN15.CCC3.C26=O.N24.C47.C58
| 0.161616
| 0.316228
| 0.045802
| 0.520947
| 0.163105
| 0.52726
| 0.05
| 0
| 0
| 0.03
| 0.098097
| 0.08995
| 0.176101
| 0.65094
| 0.165241
| 0.001543
| 0.364986
| 0
| 0.110294
| 0.085714
| 0
| 0.000679
| -7.3
| -7.3
| -7.8
| -7.1
| -7
| 0.657436
|
CC(=O)N1CC[C@@H](NC(=O)C2(C(F)(F)F)CC2)C(C)(C)C1
|
CC=O)NCC[C@@H]NC=O)CCF)F)F))CC3)))))CC)C)C6
|
[C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C]
|
N13CC[C@@H]5C(C)(C)C1.C167CC1.C7(F)(F)F.CC3=O.C46=O.N45
| 0.149813
| 0.105758
| 0.096491
| 0.509025
| 0.002982
| 0.027658
| 0
| 0
| 0.000003
| 0
| 0.147114
| 0.057027
| 0.141365
| 0.021149
| 0.007512
| 0.009013
| 0.34697
| 0.004915
| 0.085938
| 0.085271
| 0
| 0.030234
| -7.8
| -6
| -7.4
| -6.7
| -6.8
| 0.849091
|
CS(=O)(=O)CC1(CN(CCCCO)C2CC2)CC1
|
CS=O)=O)CCCNCCCCO)))))CCC3)))))CC3
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#C][C][N][Branch1][=Branch1][C][C][C][C][O][C][C][C][Ring1][Ring1][C][C][Ring1][=N]
|
CS(=O)(=O)C6.C4CCCO.C167CC1.N345.C15CC1.C37
| 0.160643
| 0.096196
| 0.053097
| 0.255296
| 0.005956
| 0.085689
| 0.02
| 0
| 0
| 0
| 0.123876
| 0.060377
| 0.143251
| 0.065503
| 0.006688
| 0.004232
| 0.341336
| 0.000252
| 0.108333
| 0.089431
| 0
| 0.000956
| -5.3
| -4.5
| -5.4
| -5.4
| -5.5
| 0.639045
|
COc1ccc(C(=O)N[C@@H]2CCCN([C@@H]3CCNC3=O)C2)o1
|
COccccC=O)N[C@@H]CCCN[C@@H]CCNC5=O))))))C6))))))))o5
|
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=Branch2][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][Ring1][N][O][Ring2][Ring1][Ring2]
|
[C@@H]16CCCN7C1.c15ccc8o1.[C@@H]17CCNC1=O.C48=O.CO5.N46
| 0.182456
| 0.359211
| 0.089431
| 0.517535
| 0.021048
| 0.540577
| 0.02
| 0
| 0.000001
| 0.02
| 0.101622
| 0.114344
| 0.276215
| 0.515897
| 0.144915
| 0.002706
| 0.359831
| 0.000025
| 0.121212
| 0.137405
| 0
| 0.050573
| -8.1
| -7.6
| -5.8
| -7.5
| -7.3
| 0.839532
|
CN(CC(=O)N1CC[C@]2(C1)OCc1ccccc12)CC(C)(C)C
|
CNCC=O)NCC[C@]C5)OCcccccc69))))))))))))))CCC)C)C
|
[C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C]
|
N13CC[C@]2(C1)OCc1ccccc12.C5C(C)(C)C.C4C3=O.CN45
| 0.337165
| 0.406558
| 0.097561
| 0.508036
| 0.034066
| 0.002482
| 0.03
| 0
| 0
| 0.01
| 0.091154
| 0.112359
| 0.24739
| 0.001812
| 0.120087
| 0.017976
| 0.345477
| 0
| 0.211382
| 0.153846
| 0
| 0.00025
| -7.9
| -7
| -8
| -7.1
| -7.8
| 0.859228
|
Cc1cccc(F)c1NNC(=O)[C@H](C)N1CCc2ccccc21
|
CcccccF)c6NNC=O)[C@H]C)NCCcccccc69
|
[C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
|
Cc1cccc(F)c1NNC(=O)[C@@H]3C.N13CCc2ccccc21
| 0.314607
| 0.416598
| 0.182609
| 0.521233
| 0.001545
| 0.016926
| 0.01
| 0
| 0
| 0
| 0.068182
| 0.118551
| 0.180428
| 0.009443
| 0.296648
| 0.04649
| 0.365419
| 0.000045
| 0.219512
| 0.152672
| 0
| 0.254446
| -8.6
| -8.1
| -9.4
| -8.6
| -8.2
| 0.852913
|
CCc1ccccc1CNC1CCN(C(=O)C2CC(C)C2)CC1
|
CCcccccc6CNCCCNC=O)CCCC)C4)))))CC6
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][=N]
|
c17ccccc18.C15CCN3CC1.C16CC(C)C1.C36=O.CC7.C48.N45
| 0.35249
| 0.416598
| 0.088
| 0.514691
| 0.018689
| 0.002461
| 0.01
| 0
| 0
| 0
| 0.130359
| 0.116287
| 0.279625
| 0.001103
| 0.157205
| 0.039419
| 0.355533
| 0
| 0.190476
| 0.118519
| 0
| 0.000012
| -8.7
| -5.8
| -8.8
| -8
| -8.7
| 0.903475
|
COCC(=O)NCCC(=O)N1CC[C@H]1CNC(C)=O
|
COCC=O)NCCC=O)NCC[C@H]4CNCC)=O
|
[C][O][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][Branch1][C][C][=O]
|
C6CC3=O.N13CC[C@H]18.C5C2=O.C4(C)=O.CO5.N26.C78.N47
| 0.11985
| 0.006644
| 0.033613
| 0.509851
| 0.000806
| 0.458197
| 0
| 0
| 0.000011
| 0.01
| 0.086992
| 0.058168
| 0.177285
| 0.526597
| 0.008311
| 0.00016
| 0.348219
| 0
| 0.07874
| 0.078125
| 0
| 0.008494
| -6.1
| -5.3
| -6.7
| -6
| -6.8
| 0.613538
|
COC[C@@H](O)CN1CCCN(C(=O)c2cnn(C)n2)CC1
|
COC[C@@H]O)CNCCCNC=O)ccnnC)n5))))))CC7
|
[C][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][#C]
|
N15CCCN3CC1.c16cnn(C)n1.C4[C@@H](O)C5.C36=O.CO4
| 0.157706
| 0.109131
| 0.056911
| 0.5195
| 0.011664
| 0.499695
| 0.01
| 0
| 0
| 0
| 0.08642
| 0.090037
| 0.201709
| 0.495293
| 0.142689
| 0.000205
| 0.362799
| 0
| 0.16129
| 0.08209
| 0
| 0.006508
| -6.9
| -5.9
| -6.5
| -6.5
| -6.5
| 0.748083
|
COC(=O)Nc1cccc(NC(=O)COC2CCCC2)c1C
|
COC=O)NcccccNC=O)COCCCCC5)))))))))c6C
|
[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][S][C]
|
c18cccc9c1C.C17CCCC1.C5(=O)C6.C34=O.CO3.N48.N59.O67
| 0.251852
| 0.168059
| 0.099174
| 0.524598
| 0.000468
| 0.431883
| 0
| 0
| 0
| 0
| 0.102854
| 0.098668
| 0.208955
| 0.216726
| 0.163778
| 0.09239
| 0.370503
| 0.003214
| 0.139535
| 0.147287
| 0
| 0.048269
| -7.8
| -6.5
| -5.5
| -7.7
| -7.8
| 0.8762
|
CCC[C@H](C)C(=O)NCC1CN(C(=O)CO[C@@H]2CCOC2)C1
|
CCC[C@H]C)C=O)NCCCNC=O)CO[C@@H]CCOC5))))))))C4
|
[C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][O][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=N]
|
CCC[C@H](C)C3=O.C18CN4C1.[C@@H]16CCOC1.C4(=O)C5.N37.C78.O56
| 0.123711
| 0.128469
| 0.03125
| 0.509298
| 0.00075
| 0.217908
| 0.01
| 0
| 0
| 0
| 0.110432
| 0.070186
| 0.160804
| 0.169376
| 0.009504
| 0.004025
| 0.347383
| 0.000044
| 0.081481
| 0.080882
| 0
| 0.000111
| -6.8
| -5.8
| -7
| -6.4
| -7.3
| 0.719825
|
CC(C)(C)CCC(=O)N1CCC[C@@H](O)[C@H]1C(=O)O
|
CCC)C)CCC=O)NCCC[C@@H]O)[C@H]6C=O)O
|
[C][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O]
|
CC(C)(C)CCC2=O.N12CCC[C@@H](O)[C@H]13.C3(=O)O
| 0.2
| 0.005995
| 0.044248
| 0.50273
| 0.001092
| 0.402777
| 0.01
| 0
| 0
| 0
| 0.158703
| 0.065983
| 0.202483
| 0.321088
| 0.008768
| 0.008504
| 0.337458
| 0.008216
| 0.1
| 0.090164
| 0
| 0.004729
| -6.4
| -5.7
| -7.1
| -6.4
| -6.8
| 0.797305
|
CC(C)=CCN1C[C@@H](CNC(=O)COc2ccccc2C)[C@H](C)C1
|
CCC)=CCNC[C@@H]CNC=O)COcccccc6C))))))))))))[C@H]C)C5
|
[C][C][Branch1][C][C][=C][C][N][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1]
|
N16C[C@@H]9[C@H](C)C1.c15ccccc1C.C3(=O)C4.CC=8C.C=8C6.C79.N37.O45
| 0.307692
| 0.168617
| 0.095238
| 0.513087
| 0.003837
| 0.011924
| 0.03
| 0
| 0
| 0
| 0.090909
| 0.113496
| 0.296667
| 0.006268
| 0.137891
| 0.040215
| 0.35311
| 0
| 0.178295
| 0.159091
| 0
| 0.000009
| -7.9
| -6.6
| -6.7
| -7.7
| -7.8
| 0.7815
|
COc1cc2c(cc1OC)[C@@H](CN(C)[C@H]1C[C@H]3CC[C@@H](C1)N3C)C2
|
COcccccc6OC))))[C@@H]CNC)[C@H]C[C@H]CC[C@@H]C7)N5C))))))))))C4
|
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2]
|
c14cc2c(cc15)[C@@H](C6)C2.[C@H]17C[C@H]2CC[C@@H](C1)N2C.N67C.CO4.O5C
| 0.236111
| 0.124962
| 0.069231
| 0.524099
| 0.481067
| 0.000502
| 0.05
| 0
| 0
| 0.02
| 0.127386
| 0.099936
| 0.346535
| 0.000403
| 0.137325
| 0.018662
| 0.36975
| 0
| 0.141791
| 0.107914
| 0
| 0.000007
| -7.9
| -7
| -7.9
| -7.4
| -7.5
| 0.828707
|
Cc1cccc(C(=O)NC[C@H]2CCCCN2C(=O)[C@@H]2CC=CCC2)c1
|
CcccccC=O)NC[C@H]CCCCN6C=O)[C@@H]CC=CCC6))))))))))))))))c6
|
[C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2]
|
Cc1cccc7c1.[C@H]18CCCCN14.[C@@H]16CC=CCC1.C37=O.C46=O.N35.C58
| 0.274914
| 0.382301
| 0.134921
| 0.513749
| 0.002612
| 0.043633
| 0.05
| 0
| 0
| 0.03
| 0.086022
| 0.105971
| 0.236511
| 0.013045
| 0.156864
| 0.080568
| 0.354109
| 0
| 0.162963
| 0.112676
| 0
| 0.000122
| -9.8
| -7.9
| -9.4
| -9
| -9.3
| 0.853472
|
Cc1nocc1CNCC1CC(NC(=O)C2(c3ccccn3)CC2)C1
|
Ccnocc5CNCCCCNC=O)Ccccccn6))))))CC3)))))C4
|
[C][C][=N][O][C][=C][Ring1][Branch1][C][N][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][S]
|
Cc1nocc1%10.c1%11ccccn1.C19CC7C1.C18%11CC1.C48=O.C5%10.N56.C69.N47
| 0.277778
| 0.141185
| 0.100775
| 0.527747
| 0.039431
| 0.504593
| 0.02
| 0
| 0
| 0.01
| 0.08628
| 0.102175
| 0.223798
| 0.394901
| 0.330719
| 0.029707
| 0.375262
| 0.044833
| 0.147059
| 0.137681
| 0
| 0.014863
| -8.6
| -7.5
| -8.4
| -8.3
| -8.8
| 0.806696
|
COC[C@@H](OC)C(=O)NCC(C)(C)N1CCOCC1
|
COC[C@@H]OC))C=O)NCCC)C)NCCOCC6
|
[C][O][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1]
|
C3[C@@H]4C2=O.N16CCOCC1.C5C6(C)C.CO3.O4C.N25
| 0.136364
| 0.005592
| 0.033613
| 0.508347
| 0.002646
| 0.096801
| 0.02
| 0
| 0
| 0.01
| 0.094595
| 0.062869
| 0.164433
| 0.092557
| 0.007083
| 0.000716
| 0.345946
| 0
| 0.104839
| 0.086614
| 0
| 0.000463
| -5.8
| -5.3
| -6.3
| -6
| -5.8
| 0.70091
|
CCC1(C(=O)NC[C@H]2CCN2C(=O)[C@@H]2C[C@H]2c2ccccc2C)CC1
|
CCCC=O)NC[C@H]CCN4C=O)[C@@H]C[C@H]3cccccc6C))))))))))))))))))CC3
|
[C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][#Branch1]
|
c1%10ccccc1C.[C@H]18CCN14.C169CC1.[C@@H]17C[C@H]1%10.C36=O.C47=O.CC9.N35.C58
| 0.280702
| 0.174501
| 0.101563
| 0.508717
| 0.006903
| 0.040144
| 0.06
| 0
| 0
| 0.02
| 0.118511
| 0.116124
| 0.267288
| 0.017078
| 0.162416
| 0.047262
| 0.346506
| 0.000004
| 0.183206
| 0.147059
| 0
| 0.000115
| -8.1
| -6
| -9
| -8.3
| -8.3
| 0.865314
|
C[C@H](CC(=N)O)NC(=O)N[C@H]1CCOC2(CCCC2)C1
|
C[C@H]CC=N)O)))NC=O)N[C@H]CCOCCCCC5))))C6
|
[C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2]
|
[C@H]16CCOC2(CCCC2)C1.C[C@@H]5CC(=N)O.C34=O.N35.N46
| 0.130435
| 0.08671
| 0.016
| 0.510326
| 0.002608
| 0.526451
| 0
| 0
| 0
| 0
| 0.118421
| 0.040233
| 0.184991
| 0.497139
| 0.007919
| 0.029412
| 0.348937
| 0.009074
| 0.052239
| 0.075758
| 0
| 0.001888
| -7.6
| -7.7
| -7.1
| -7
| -7.3
| 0.469811
|
CCc1cccc(C(=O)N(C)C2CN(C[C@H](C)CC)C2)n1
|
CCcccccC=O)NC)CCNC[C@H]C)CC))))C4))))))n6
|
[C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][Branch2][C][C@H1][Branch1][C][C][C][C][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1]
|
c17cccc6n1.C15CN4C1.C4[C@H](C)CC.C36=O.N35C.CC7
| 0.285714
| 0.149532
| 0.094017
| 0.509704
| 0.013913
| 0.004861
| 0
| 0
| 0
| 0
| 0.102564
| 0.10702
| 0.239226
| 0.003457
| 0.143969
| 0.017277
| 0.347998
| 0.000002
| 0.163934
| 0.134921
| 0
| 0.001222
| -6.8
| -6.1
| -7.2
| -7.2
| -6.8
| 0.806885
|
CC(C)N(C(=O)NCc1cnc(C2CC2)o1)C1CC1
|
CCC)NC=O)NCccncCCC3)))o5))))))))CCC3
|
[C][C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][C][C][Ring1][Ring1]
|
c18cnc9o1.CC5C.N357.C34=O.C19CC1.C17CC1.N46.C68
| 0.243902
| 0.289886
| 0.051282
| 0.513011
| 0.004347
| 0.086662
| 0.01
| 0
| 0.000005
| 0
| 0.147442
| 0.070273
| 0.176101
| 0.055236
| 0.147325
| 0.035318
| 0.352994
| 0.008196
| 0.096
| 0.086614
| 0
| 0.044949
| -6.7
| -6.4
| -7
| -6.5
| -7.5
| 0.888052
|
Cn1cc(CC(=O)N2CCN(Cc3ccccc3C3CC3)CC2)cn1
|
CnccCC=O)NCCNCcccccc6CCC3))))))))))CC6))))))))cn5
|
[C][N][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][S][C][=N][Ring2][Ring1][Branch2]
|
N14CCN5CC1.c17ccccc18.Cn1cc6cn1.C6C4=O.C18CC1.C57
| 0.258503
| 0.153114
| 0.117188
| 0.517825
| 0.479753
| 0.01275
| 0
| 0
| 0
| 0.01
| 0.080037
| 0.138786
| 0.22682
| 0.008525
| 0.342327
| 0.015034
| 0.360269
| 0.000021
| 0.266129
| 0.120567
| 0
| 0.001828
| -9.4
| -6.9
| -8.4
| -9.1
| -8.5
| 0.839072
|
CC[C@@H](O[C@H]1CCN(C(=O)OC(C)(C)C)C(C)(C)C1)C(N)=O
|
CC[C@@H]O[C@H]CCNC=O)OCC)C)C))))CC)C)C6)))))))CN)=O
|
[C][C][C@@H1][Branch2][Ring1][#C][O][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C][C][Branch1][C][N][=O]
|
[C@H]16CCN3C(C)(C)C1.CC[C@@H]4C(N)=O.C5(C)(C)C.C23=O.O46.O25
| 0.144928
| 0.006503
| 0.04918
| 0.506025
| 0.001153
| 0.372978
| 0.09
| 0
| 0
| 0.01
| 0.137674
| 0.063372
| 0.17992
| 0.31112
| 0.007647
| 0.037722
| 0.342438
| 0.00087
| 0.083969
| 0.1
| 0
| 0.000006
| -6.7
| -5.4
| -5.4
| -7.2
| -6.3
| 0.8638
|
C#CCCCCC(=O)N[C@H]1CCCN(C(=O)CCC2CC2)[C@H]1C
|
C#CCCCCC=O)N[C@H]CCCNC=O)CCCCC3))))))[C@H]6C
|
[C][#C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C@H1][Ring1][=N][C]
|
C#CCCCCC3=O.[C@H]15CCCN4[C@H]1C.C4(=O)CC6.C16CC1.N35
| 0.105611
| 0.112202
| 0.030534
| 0.503683
| 0.002968
| 0.033152
| 0.01
| 0
| 0
| 0.02
| 0.099029
| 0.057258
| 0.198241
| 0.01562
| 0.0083
| 0.037491
| 0.338899
| 0.000004
| 0.07971
| 0.056338
| 0
| 0.000008
| -6.8
| -5.6
| -7
| -6.2
| -7.6
| 0.552481
|
CCN(C(=O)[C@H]1CCNC1=O)C1CN(CCO)C1
|
CCNC=O)[C@H]CCNC5=O)))))))CCNCCO)))C4
|
[C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][N][C][Ring1][Branch1][=O][C][C][N][Branch1][Ring2][C][C][O][C][Ring1][#Branch1]
|
[C@H]16CCNC1=O.C15CN4C1.N235.C26=O.C4CO.CC3
| 0.15873
| 0.119356
| 0.043478
| 0.505868
| 0.001637
| 0.308251
| 0.06
| 0
| 0.000019
| 0.01
| 0.122094
| 0.085728
| 0.172285
| 0.254792
| 0.007694
| 0.000086
| 0.3422
| 0
| 0.116667
| 0.106557
| 0
| 0.010879
| -5.9
| -5.6
| -6.1
| -6
| -6.4
| 0.595678
|
C[C@H]1C[C@H]1c1nnc2ccc(N[C@@H]3CCC[C@H]3O)nn12
|
C[C@H]C[C@H]3cnnccccN[C@@H]CCC[C@H]5O)))))))nn96
|
[C][C@H1][C][C@H1][Ring1][Ring1][C][=N][N][=C][C][=C][C][Branch1][#Branch2][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][=N][N][Ring1][S][Ring1][=N]
|
c16nnc2ccc4nn12.[C@@H]15CCC[C@H]1O.C[C@H]1C[C@H]16.N45
| 0.285714
| 0.098712
| 0.094017
| 0.514962
| 0.014369
| 0.356711
| 0.08
| 0
| 0.000051
| 0.02
| 0.13126
| 0.089089
| 0.227556
| 0.291226
| 0.36434
| 0.012413
| 0.355942
| 0.131886
| 0.100775
| 0.091603
| 0
| 0.057396
| -8.1
| -6.8
| -8.3
| -7.4
| -8.7
| 0.887582
|
CCOC(=O)c1cnc(N2CN[C@H](N)[C@H]3NCN[C@H]32)cn1
|
CCOC=O)ccncNCN[C@H]N)[C@H]NCN[C@H]59)))))))))cn6
|
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][P][N][C][N][C@H1][Branch1][C][N][C@H1][N][C][N][C@H1][Ring1][Branch1][Ring1][#Branch2][C][=N][Ring1][S]
|
N16CN[C@H](N)[C@H]2NCN[C@H]21.c17cnc6cn1.C47=O.CC5.O45
| 0.205128
| 0.401269
| 0.07377
| 0.53316
| 0.010908
| 0.450556
| 0.14
| 0
| 0.000037
| 0.02
| 0.072289
| 0.080095
| 0.172471
| 0.688587
| 0.13722
| 0.000032
| 0.383442
| 0
| 0.074074
| 0.089552
| 0
| 0.011577
| -7.6
| -7.3
| -7.5
| -7.7
| -7.3
| 0.476282
|
C[C@H](C(=O)N[C@H]1CN(c2ccccc2)C1=O)C(C)(C)C
|
C[C@H]C=O)N[C@H]CNcccccc6))))))C4=O)))))))CC)C)C
|
[C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][C][Branch1][C][C][C]
|
C[C@H](C3=O)C(C)(C)C.[C@H]14CN5C1=O.c15ccccc1.N34
| 0.358974
| 0.156156
| 0.136364
| 0.505355
| 0.000502
| 0.032021
| 0.01
| 0
| 0
| 0
| 0.099119
| 0.11643
| 0.14966
| 0.024544
| 0.125334
| 0.016752
| 0.341425
| 0.002445
| 0.168067
| 0.138211
| 0
| 0.067639
| -7.6
| -6.3
| -7.4
| -7.2
| -7
| 0.859047
|
NC(=O)CN1CCN(C(=O)c2ccccc2-n2cnnn2)CC1
|
NC=O)CNCCNC=O)cccccc6-ncnnn5))))))))))))CC6
|
[N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1]
|
N14CCN3CC1.c15ccccc16.n16cnnn1.NC(=O)C4.C35=O
| 0.258065
| 0.403239
| 0.113821
| 0.53048
| 0.001122
| 0.58007
| 0.03
| 0
| 0.000101
| 0.02
| 0.042563
| 0.125059
| 0.13154
| 0.733745
| 0.309839
| 0.00018
| 0.379392
| 0
| 0.237705
| 0.093525
| 0
| 0.049095
| -8.2
| -6.7
| -5.9
| -7.2
| -7.1
| 0.767066
|
CC(C)[C@@H](C(=O)N1CCC(CN(C)CC2CC2)CC1)c1cccnc1
|
CCC)[C@@H]C=O)NCCCCNC)CCCC3))))))CC6)))))))ccccnc6
|
[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1]
|
CC(C)[C@H]8C3=O.N13CCC6CC1.c18cccnc1.N45C.C17CC1.C46.C57
| 0.247423
| 0.349482
| 0.076336
| 0.513921
| 0.388782
| 0.005221
| 0.02
| 0
| 0
| 0.01
| 0.130325
| 0.094313
| 0.233333
| 0.002181
| 0.158177
| 0.045678
| 0.354369
| 0
| 0.165414
| 0.106383
| 0
| 0
| -7.9
| -6.5
| -8.6
| -6.9
| -7.8
| 0.761195
|
CCOCC(=O)N[C@H]1CCCN(c2ncnc3c(F)cccc23)CC1
|
CCOCC=O)N[C@H]CCCNcncnccF)cccc%106))))))))))CC7
|
[C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][C][C][=N][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring2][Ring1][C]
|
c17ncnc2c(F)cccc12.[C@H]18CCCN7CC1.C6C4=O.CC5.O56.N48
| 0.226667
| 0.416207
| 0.117188
| 0.529595
| 0.00193
| 0.255844
| 0.06
| 0
| 0
| 0.01
| 0.080037
| 0.125296
| 0.213333
| 0.163231
| 0.403239
| 0.037685
| 0.378055
| 0.04168
| 0.162963
| 0.128571
| 0
| 0.035457
| -8.6
| -6.6
| -8.6
| -7.9
| -7.9
| 0.899597
|
CN(C)C(=O)CCNC(=O)COc1cccc(-c2nn[nH]n2)c1
|
CNC)C=O)CCNC=O)COccccc-cnn[nH]n5)))))c6
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O]
|
c16cccc8c1.C3(=O)CC7.c18nn[nH]n1.C4(=O)C5.CN3C.N47.O56
| 0.26087
| 0.161732
| 0.123967
| 0.536957
| 0.000133
| 0.510978
| 0.11
| 0
| 0.000043
| 0.01
| 0.031083
| 0.10142
| 0.166667
| 0.742115
| 0.325102
| 0.001029
| 0.38918
| 0
| 0.153846
| 0.143939
| 0
| 0.076638
| -8.5
| -6.8
| -8.6
| -7.8
| -8.1
| 0.733222
|
CCC(=O)c1ccc(NC(=O)NC[C@H](O)c2ccccc2C)cc1
|
CCC=O)ccccNC=O)NC[C@H]O)cccccc6C))))))))))))cc6
|
[C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2]
|
c17ccc6cc1.c18ccccc1C.CCC7=O.C5[C@@H]8O.C34=O.N36.N45
| 0.344569
| 0.172684
| 0.189655
| 0.525711
| 0.000518
| 0.466489
| 0
| 0
| 0
| 0
| 0.043478
| 0.107253
| 0.186916
| 0.197875
| 0.336011
| 0.117492
| 0.372185
| 0.000159
| 0.19685
| 0.150376
| 0
| 0.08482
| -9.4
| -7.1
| -8.9
| -7.7
| -8.2
| 0.711548
|
CO[C@]1(C)C[C@H](N(C)C(=O)NCC2CCN(C(C)=O)CC2)C1(C)C
|
CO[C@]C)C[C@H]NC)C=O)NCCCCNCC)=O))CC6))))))))))C4C)C
|
[C][O][C@][Branch1][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C]
|
[C@@]16(C)C[C@H]8C1(C)C.C19CCN5CC1.N38C.C34=O.C5(C)=O.CO6.N47.C79
| 0.13468
| 0.117239
| 0.030534
| 0.51032
| 0.003013
| 0.13385
| 0.01
| 0
| 0
| 0.01
| 0.152216
| 0.066395
| 0.182648
| 0.085852
| 0.008082
| 0.020756
| 0.348928
| 0.000044
| 0.11194
| 0.094891
| 0
| 0
| -8.1
| -6.3
| -5.8
| -7.5
| -8
| 0.85299
|
O=C(c1cn[nH]c1)N1CCC[C@H](NCC[C@@H]2CCCCO2)C1
|
O=Cccn[nH]c5)))))NCCC[C@H]NCC[C@@H]CCCCO6)))))))))C6
|
[O][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C@H1][Branch1][N][N][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][#C]
|
N13CCC[C@H]5C1.[C@@H]17CCCCO1.c16cn[nH]c1.O=C36.C4C7.N45
| 0.194444
| 0.275241
| 0.046154
| 0.514449
| 0.007587
| 0.291926
| 0.06
| 0
| 0
| 0.05
| 0.08046
| 0.071611
| 0.210526
| 0.203471
| 0.148248
| 0.01321
| 0.355167
| 0.011189
| 0.086957
| 0.078571
| 0
| 0.001653
| -7.6
| -7
| -8.1
| -8.2
| -8.2
| 0.865998
|
Cc1cnccc1CNC(=O)C(=O)N[C@@H](C)CCC(C)(C)C
|
Cccnccc6CNC=O)C=O)N[C@@H]C)CCCC)C)C
|
[C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
|
[C@H]5(C)CCC(C)(C)C.Cc1cnccc16.C2(=O)C3=O.C46.N24.N35
| 0.27907
| 0.007381
| 0.101695
| 0.52594
| 0.001323
| 0.264686
| 0.08
| 0
| 0
| 0.03
| 0.060241
| 0.069974
| 0.171193
| 0.196334
| 0.13782
| 0.032361
| 0.372532
| 0.009069
| 0.099237
| 0.115385
| 0
| 0.00092
| -7.7
| -6.3
| -7.7
| -7.2
| -7.4
| 0.820263
|
CCc1nn(C)cc1C(=O)N1C[C@@H](CNCc2ncnn2C)[C@H](C)C1
|
CCcnnC)cc5C=O)NC[C@@H]CNCcncnn5C)))))))))[C@H]C)C5
|
[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][C][N][C][C][=N][C][=N][N][Ring1][Branch1][C][C@H1][Branch1][C][C][C][Ring1][#C]
|
c17nn(C)cc16.N13C[C@@H]9[C@H](C)C1.c18ncnn1C.C36=O.CC7.C49.N45.C58
| 0.247423
| 0.349482
| 0.076336
| 0.529221
| 0.008547
| 0.433594
| 0.1
| 0
| 0
| 0.05
| 0.087912
| 0.106612
| 0.212734
| 0.423244
| 0.357771
| 0.003544
| 0.37749
| 0.000021
| 0.115108
| 0.106383
| 0
| 0.000197
| -8
| -6.9
| -5.9
| -7.6
| -7.4
| 0.829554
|
C=CCCC[C@H](C)NC(=O)NCC1(N(C)C)CCCCC1
|
C=CCCC[C@H]C)NC=O)NCCNC)C))CCCCC6
|
[C][=C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch2]
|
C=CCCC[C@@H]4C.C167CCCCC1.C23=O.N6(C)C.N24.N35.C57
| 0.112281
| 0.00518
| 0.015748
| 0.506002
| 0.003293
| 0.015145
| 0
| 0
| 0
| 0
| 0.108095
| 0.042623
| 0.153718
| 0.006905
| 0.007846
| 0.048591
| 0.342404
| 0
| 0.117188
| 0.074627
| 0
| 0
| -7.5
| -5.9
| -6.4
| -6.7
| -6.8
| 0.53291
|
CCO[C@@H](C)c1noc(CN(C)C(=O)NCC(C)(C)CCC#N)n1
|
CCO[C@@H]C)cnocCNC)C=O)NCCC)C)CCC#N))))))))))n5
|
[C][C][O][C@@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][C][#N][=N][Ring2][Ring1][Ring1]
|
C7C(C)(C)CCC#N.c18noc9n1.[C@@H]58C.N26C.C23=O.CC4.O45.C69.N37
| 0.178694
| 0.006295
| 0.046154
| 0.524632
| 0.003229
| 0.435221
| 0.02
| 0
| 0
| 0
| 0.05618
| 0.049289
| 0.158658
| 0.487958
| 0.129526
| 0.051836
| 0.370556
| 0.000104
| 0.071429
| 0.078571
| 0
| 0.000346
| -6.7
| -5.1
| -5.2
| -6.3
| -6.9
| 0.742524
|
Cc1ccc(C(=O)NC[C@H](NC(=O)[C@H]2CC2(C)C)C(C)C)cc1
|
CccccC=O)NC[C@H]NC=O)[C@H]CC3C)C))))))CC)C))))))cc6
|
[C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1]
|
Cc1ccc8cc1.C5[C@H]6C(C)C.[C@H]17CC1(C)C.C38=O.C47=O.N35.N46
| 0.349206
| 0.151454
| 0.157895
| 0.514782
| 0.001077
| 0.096305
| 0.02
| 0
| 0
| 0
| 0.110432
| 0.088764
| 0.208531
| 0.049007
| 0.136627
| 0.047561
| 0.35567
| 0.000086
| 0.131783
| 0.176
| 0
| 0.000236
| -7.7
| -6
| -6.9
| -7.8
| -8.2
| 0.847586
|
CC[C@H](C)[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)OC
|
CC[C@H]C)[C@@H]Scnnc-cccco5)))))n5C)))))))C=O)OC
|
[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C]
|
CC[C@H](C)[C@@H]4C3=O.c15nnc6n1C.c16ccco1.S45.O3C
| 0.263566
| 0.148886
| 0.09322
| 0.522475
| 0.000365
| 0.219418
| 0
| 0
| 0.000057
| 0
| 0.060976
| 0.094678
| 0.130781
| 0.164762
| 0.348911
| 0.045622
| 0.367296
| 0.029598
| 0.117188
| 0.116279
| 0
| 0.091237
| -6.5
| -6.3
| -6.8
| -6.6
| -6.4
| 0.603416
|
CC(C)OCc1ccc(C(=O)N2CC[C@@H](c3nn[nH]n3)C2)cc1
|
CCC)OCccccC=O)NCC[C@@H]cnn[nH]n5)))))C5))))))cc6
|
[C][C][Branch1][C][C][O][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C]
|
c18ccc7cc1.N14CC[C@@H]9C1.c19nn[nH]n1.CC5C.C47=O.O56.C68
| 0.311111
| 0.391441
| 0.122951
| 0.530927
| 0.002349
| 0.486919
| 0.04
| 0
| 0
| 0
| 0.110959
| 0.115464
| 0.206618
| 0.471373
| 0.350643
| 0.019139
| 0.380067
| 0.102162
| 0.152672
| 0.178295
| 0
| 0.086334
| -8.3
| -6.3
| -9.2
| -8.1
| -8.8
| 0.90854
|
CN1CCN(CC(=O)N[C@H]2CCN(Cc3cnon3)C2)CC1=O
|
CNCCNCC=O)N[C@H]CCNCccnon5))))))C5))))))))CC6=O
|
[C][N][C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch2][C][C][C][=N][O][N][=Ring1][Branch1][C][Ring1][O][C][C][Ring2][Ring1][Branch1][=O]
|
CN1CCN5CC1=O.[C@H]17CCN6C1.c18cnon1.C5C4=O.N47.C68
| 0.146667
| 0.288675
| 0.062016
| 0.518991
| 0.026716
| 0.520682
| 0.05
| 0
| 0
| 0
| 0.083995
| 0.113713
| 0.133024
| 0.666434
| 0.133774
| 0.000082
| 0.362032
| 0
| 0.152672
| 0.093525
| 0
| 0.012944
| -7.7
| -6.4
| -5.5
| -7.1
| -7
| 0.707303
|
COCCN(CCNC(=O)C1CCC1)C(=O)Cn1cc(C)cn1
|
COCCNCCNC=O)CCCC4))))))))C=O)CnccC)cn5
|
[C][O][C][C][N][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1]
|
n19cc(C)cn1.C18CCC1.C3(=O)C9.C4C5.N356.C6C7.C28=O.CO4.N27
| 0.14966
| 0.149564
| 0.08
| 0.518743
| 0.001313
| 0.398512
| 0
| 0
| 0
| 0.01
| 0.100419
| 0.075593
| 0.204886
| 0.342025
| 0.157893
| 0.003327
| 0.361656
| 0.00004
| 0.103704
| 0.102941
| 0
| 0.001576
| -6.8
| -5.8
| -7
| -6.6
| -7.1
| 0.721526
|
C[C@H](CNC(=O)c1cncs1)NCc1csc(C2CC2)n1
|
C[C@H]CNC=O)ccncs5))))))))NCccscCCC3)))n5
|
[C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][N][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2]
|
c18csc9n1.c17cncs1.C[C@@H]4C5.C37=O.C19CC1.N35.N46.C68
| 0.313725
| 0.323788
| 0.07377
| 0.53483
| 0.0178
| 0.188296
| 0.05
| 0
| 0.000203
| 0.01
| 0.091822
| 0.073823
| 0.187013
| 0.145603
| 0.345916
| 0.031406
| 0.385965
| 0.104898
| 0.098485
| 0.106061
| 0
| 0.083306
| -6.7
| -6
| -6.7
| -6.6
| -6.7
| 0.821208
|
O=C(c1cnon1)N1CC2(CCN(C(=O)[C@@H]3C[C@H]3c3ccco3)C2)C1
|
O=Cccnon5)))))NCCCCNC=O)[C@@H]C[C@H]3cccco5)))))))))C5))))C4
|
[O][=C][Branch1][Branch2][C][C][=N][O][N][=Ring1][Branch1][N][C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C][C][Ring2][Ring1][C]
|
N14CC2(CCN5C2)C1.c16cnon1.c18ccco1.[C@@H]17C[C@H]18.O=C46.C57=O
| 0.196078
| 0.006128
| 0.083333
| 0.521269
| 0.004166
| 0.595049
| 0.09
| 0
| 0.000003
| 0.02
| 0.073708
| 0.097688
| 0.192593
| 0.664133
| 0.342327
| 0.008881
| 0.365473
| 0.006945
| 0.121429
| 0.104895
| 0
| 0.202304
| -8.6
| -7.4
| -6.6
| -8
| -8.3
| 0.830397
|
O=C(NC1CN(C(=O)Cn2ncnn2)C1)[C@H]1CCCC12CC2
|
O=CNCCNC=O)Cnncnn5)))))))C4)))))[C@H]CCCC5CC3
|
[O][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][Ring1][N][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1]
|
[C@H]16CCCC12CC2.C15CN4C1.n17ncnn1.C4(=O)C7.O=C36.N35
| 0.107744
| 0.096795
| 0.039063
| 0.519029
| 0.002328
| 0.495288
| 0.03
| 0
| 0.000003
| 0.04
| 0.082484
| 0.061543
| 0.13749
| 0.596433
| 0.145544
| 0.000573
| 0.362089
| 0
| 0.072993
| 0.064748
| 0
| 0.03177
| -8.1
| -7.3
| -8.6
| -8
| -8.2
| 0.815326
|
CC[C@@H](C)CCC(=O)N1CCC(NC(=O)COc2ccccc2)CC1
|
CC[C@@H]C)CCC=O)NCCCNC=O)COcccccc6))))))))))CC6
|
[C][C][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P]
|
CC[C@@H](C)CCC3=O.N13CCC7CC1.c16ccccc1.C4(=O)C5.N47.O56
| 0.244898
| 0.169829
| 0.092308
| 0.512179
| 0.00171
| 0.122032
| 0
| 0
| 0
| 0
| 0.104828
| 0.120832
| 0.238663
| 0.052013
| 0.170052
| 0.064059
| 0.351737
| 0.000008
| 0.19084
| 0.145985
| 0
| 0.000006
| -8
| -6.8
| -5.6
| -6.7
| -7.7
| 0.787095
|
COc1ccc(NC(=O)c2cccc3c2O[C@H](C)C3)cc1F
|
COccccNC=O)cccccc6O[C@H]C)C5)))))))))))cc6F
|
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][F]
|
c17cccc2c1O[C@H](C)C2.c15ccc6cc1F.C47=O.CO5.N46
| 0.269663
| 0.42186
| 0.176991
| 0.55057
| 0.005534
| 0.027588
| 0.05
| 0
| 0.000213
| 0.01
| 0.069606
| 0.126776
| 0.153365
| 0.01193
| 0.269408
| 0.070189
| 0.409751
| 0.000008
| 0.176
| 0.174603
| 0
| 0.248091
| -8.2
| -7.7
| -8.7
| -8.5
| -8.7
| 0.944775
|
Cn1cnnc1CNC[C@H](O)CNC(=O)C[C@H]1CCC(=O)NC1
|
Cncnnc5CNC[C@H]O)CNC=O)C[C@H]CCC=O)NC6
|
[C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1]
|
[C@H]17CCC(=O)NC1.Cn1cnnc16.C4[C@H](O)C5.C2(=O)C7.C36.N34.N25
| 0.194444
| 0.121665
| 0.0625
| 0.527021
| 0.003452
| 0.497797
| 0.09
| 0
| 0
| 0.02
| 0.099245
| 0.090196
| 0.147436
| 0.666149
| 0.139045
| 0.000048
| 0.374166
| 0
| 0.094891
| 0.110294
| 0
| 0.002907
| -7
| -6.3
| -7.4
| -7.6
| -7.4
| 0.452131
|
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