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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1nnc([C@@H](C)OC(=O)[C@@H]2CCCC(F)(F)C2)s1
|
Ccnnc[C@@H]C)OC=O)[C@@H]CCCCF)F)C6)))))))))s5
|
[C][C][=N][N][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][S][Ring2][Ring1][C]
|
[C@@H]15CCCC(F)(F)C1.Cc1nnc6s1.[C@H]46C.C35=O.O34
| 0.188235
| 0.106643
| 0.069565
| 0.522831
| 0.002942
| 0.040076
| 0.01
| 0
| 0.019497
| 0
| 0.140153
| 0.059382
| 0.172043
| 0.019137
| 0.137101
| 0.054619
| 0.367834
| 0.000073
| 0.07874
| 0.104
| 0
| 0.014372
| -6.8
| -6
| -7.5
| -7.5
| -7.9
| 0.801642
|
CCC(=O)N(C)C1CN(C(=O)[C@@H](C)Cc2ccc(C)cc2)C1
|
CCC=O)NC)CCNC=O)[C@@H]C)CccccC)cc6)))))))))C4
|
[C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S]
|
c16ccc(C)cc1.C4(=O)[C@@H](C)C6.C15CN4C1.CCC3=O.N35C
| 0.357724
| 0.161609
| 0.171171
| 0.507082
| 0.000426
| 0.010131
| 0.01
| 0
| 0
| 0.01
| 0.1
| 0.108924
| 0.254953
| 0.006742
| 0.152202
| 0.015723
| 0.344035
| 0.000023
| 0.180328
| 0.208333
| 0
| 0.003521
| -8.3
| -6.4
| -8
| -7.7
| -8.5
| 0.836839
|
C[C@@H]1[C@@H](C)[S@+]([O-])CCN1C(=O)C(=O)NC[C@H](F)C(=O)O
|
C[C@@H][C@@H]C)[S@+][O-])CCN6C=O)C=O)NC[C@H]F)C=O)O
|
[C][C@@H1][C@@H1][Branch1][C][C][S@+1][Branch1][C][O-1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][O]
|
C[C@@H]1[C@@H](C)[S@+]([O-])CCN12.C4[C@H](F)C(=O)O.C2(=O)C3=O.N34
| 0.136364
| 0.005309
| 0.042373
| 0.505293
| 0.001033
| 0.454786
| 0.05
| 0
| 0.003607
| 0.03
| 0.1
| 0.053882
| 0.138047
| 0.614788
| 0.008311
| 0.000164
| 0.341332
| 0
| 0.070313
| 0.069767
| 0
| 0.005106
| -6.7
| -6
| -5.4
| -6.6
| -6.5
| 0.507503
|
CO[C@@H]1CN(C(=O)C(N)=O)C[C@H]1NC(=O)C[C@H]1CC(C)(C)CO1
|
CO[C@@H]CNC=O)CN)=O)))C[C@H]5NC=O)C[C@H]CCC)C)CO5
|
[C][O][C@@H1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C@H1][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1]
|
[C@@H]14CN2C[C@H]15.[C@H]16CC(C)(C)CO1.C2(=O)C(N)=O.C3(=O)C6.CO4.N35
| 0.122449
| 0.123116
| 0.039063
| 0.508841
| 0.000729
| 0.484365
| 0.01
| 0
| 0
| 0.02
| 0.122847
| 0.06534
| 0.196721
| 0.624425
| 0.008375
| 0.000203
| 0.346693
| 0
| 0.080882
| 0.096296
| 0
| 0.001529
| -7.7
| -7.1
| -8.2
| -7.5
| -7.2
| 0.644768
|
CC(C)NC[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
|
CCC)NC[C@H]CCCC[C@@H]6NC=O)[C@@H][C@H][C@@H]CC[C@@H]C5)[C@@H]76
|
[C][C][Branch1][C][C][N][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][Branch2][Ring1][#Branch1]
|
[C@@H]18[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.[C@H]19CCCC[C@@H]17.CC5C.C48=O.N56.C69.N47
| 0.166667
| 0.084397
| 0.015152
| 0.505229
| 0.004084
| 0.008259
| 0
| 0
| 0
| 0
| 0.130744
| 0.040782
| 0.14676
| 0.004838
| 0.008772
| 0.02703
| 0.341235
| 0
| 0.057143
| 0.049296
| 0
| 0
| -8.1
| -7.2
| -6
| -7.7
| -8.1
| 0.819715
|
COC[C@@H](OC)C(=O)N(C)[C@H]1CCN(C(=O)c2cncn2C)C1
|
COC[C@@H]OC))C=O)NC)[C@H]CCNC=O)ccncn5C)))))))C5
|
[C][O][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][Ring1][=N]
|
C5[C@@H]6C3=O.[C@H]17CCN4C1.c18cncn1C.N37C.C48=O.CO5.O6C
| 0.151203
| 0.136766
| 0.063492
| 0.519697
| 0.001281
| 0.379158
| 0.1
| 0
| 0
| 0.01
| 0.114994
| 0.091375
| 0.199844
| 0.35562
| 0.144915
| 0.000798
| 0.363097
| 0
| 0.138462
| 0.103704
| 0
| 0.006474
| -6.7
| -5.5
| -6.9
| -6.7
| -6.2
| 0.721367
|
CCc1ccccc1CCN1CC(CNC(=O)CC(C)C)C1
|
CCcccccc6CCNCCCNC=O)CCC)C))))))C4
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][N]
|
c16ccccc17.C2(=O)CC(C)C.N13CC5C1.C7C3.CC6.C45.N24
| 0.349206
| 0.168795
| 0.090909
| 0.511169
| 0.059719
| 0.002306
| 0
| 0
| 0
| 0
| 0.104116
| 0.109109
| 0.248889
| 0.001507
| 0.141443
| 0.024667
| 0.350211
| 0
| 0.186992
| 0.130769
| 0
| 0.000017
| -7.6
| -6.6
| -5.7
| -7.5
| -8.3
| 0.800639
|
C#C[C@H](NC(=O)[C@@H]1CCC[C@@H](O)C1)c1ccc(Cl)cc1
|
C#C[C@H]NC=O)[C@@H]CCC[C@@H]O)C6))))))))ccccCl)cc6
|
[C][#C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
[C@@H]14CCC[C@@H](O)C1.c15ccc(Cl)cc1.C#C[C@H]35.C24=O.N23
| 0.329218
| 0.126182
| 0.094828
| 0.511779
| 0.002213
| 0.035694
| 0.02
| 0
| 0.000089
| 0
| 0.1155
| 0.083497
| 0.224599
| 0.019436
| 0.13967
| 0.032286
| 0.351132
| 0.001175
| 0.119048
| 0.11811
| 0
| 0.153956
| -8.1
| -6.8
| -7.9
| -8.1
| -8.6
| 0.84138
|
COc1ccc2c(c1)[C@@H](NCc1c(C)nn(C)c1Cl)CCO2
|
COcccccc6)[C@@H]NCccC)nnC)c5Cl))))))))CCO6
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][P][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Cl][C][C][O][Ring1][P]
|
c13ccc2c(c1)[C@@H](N4)CCO2.c15c(C)nn(C)c1Cl.CO3.C45
| 0.306513
| 0.433629
| 0.146552
| 0.553654
| 0.007666
| 0.027061
| 0.04
| 0
| 0.000002
| 0
| 0.089622
| 0.138426
| 0.267335
| 0.015704
| 0.300273
| 0.042401
| 0.41441
| 0.000164
| 0.15748
| 0.184
| 0
| 0.152442
| -8.2
| -6.9
| -7.8
| -8
| -8.2
| 0.940145
|
Cc1ccc(/C=C\S(=O)(=O)NCCCCCC(=O)O)cc1
|
Ccccc/C=C\S=O)=O)NCCCCCC=O)O)))))))))))cc6
|
[C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][\S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2]
|
Cc1ccc(/C=C\S3(=O)=O)cc1.C2CCCCC(=O)O.N23
| 0.301587
| 0.007184
| 0.194444
| 0.51084
| 0.000459
| 0.549447
| 0
| 0
| 0.000001
| 0
| 0.028989
| 0.088489
| 0.166667
| 0.366521
| 0.117816
| 0.052687
| 0.349713
| 0.043162
| 0.153226
| 0.133858
| 0
| 0.0479
| -7.2
| -6
| -5.4
| -7.2
| -7.1
| 0.686449
|
COC[C@@H](C)N[C@@H]1CN(C(=O)Cn2cnnn2)C[C@@H]1n1ccnn1
|
COC[C@@H]C)N[C@@H]CNC=O)Cncnnn5)))))))C[C@@H]5nccnn5
|
[C][O][C][C@@H1][Branch1][C][C][N][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][C@@H1][Ring1][=N][N][C][=C][N][=N][Ring1][Branch1]
|
[C@@H]16CN3C[C@@H]18.n17cnnn1.n18ccnn1.C4[C@H]5C.C3(=O)C7.CO4.N56
| 0.171617
| 0.312641
| 0.052632
| 0.529542
| 0.009328
| 0.435717
| 0.04
| 0
| 0
| 0.01
| 0.076139
| 0.072297
| 0.164502
| 0.66986
| 0.371768
| 0.000047
| 0.377975
| 0
| 0.084507
| 0.083916
| 0
| 0.003295
| -7.3
| -6.1
| -4.8
| -7
| -6.4
| 0.639133
|
C#CCC1(C(=O)N(CC)C2CN(C(=O)C(N)=O)C2)CCCCC1
|
C#CCCC=O)NCC))CCNC=O)CN)=O)))C4))))))CCCCC6
|
[C][#C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][C][C][C][C][Ring2][Ring1][Ring2]
|
C178CCCCC1.C16CN4C1.C4(=O)C(N)=O.C#CC8.C37=O.N356.C5C
| 0.107744
| 0.113082
| 0.039063
| 0.50615
| 0.002382
| 0.481236
| 0.05
| 0
| 0
| 0.02
| 0.074859
| 0.055988
| 0.210853
| 0.433688
| 0.008154
| 0.002933
| 0.342627
| 0.000025
| 0.080882
| 0.072464
| 0
| 0.00503
| -7.4
| -6.3
| -7.8
| -6.6
| -5.9
| 0.604985
|
CC(C)(C)N1CC[C@@H](NC(=O)NCCCc2nc[nH]n2)C1
|
CCC)C)NCC[C@@H]NC=O)NCCCcnc[nH]n5)))))))))))C5
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][P]
|
N15CC[C@@H]7C1.c18nc[nH]n1.CC5(C)C.C6CC8.C34=O.N37.N46
| 0.173913
| 0.119598
| 0.056911
| 0.522259
| 0.051339
| 0.45982
| 0.03
| 0
| 0
| 0.03
| 0.113228
| 0.078926
| 0.130982
| 0.512146
| 0.13782
| 0.005419
| 0.366969
| 0.000378
| 0.099237
| 0.090226
| 0
| 0.000632
| -7.8
| -7.4
| -7.9
| -7.1
| -7.4
| 0.704612
|
O=C(O)[C@H](NC(=O)[C@@]12[C@H]3[C@@H]4C[C@@H]5[C@@H]3C(=O)[C@H]1[C@H]5[C@H]42)C1CC1
|
O=CO)[C@H]NC=O)[C@@][C@H][C@@H]C[C@@H][C@@H]5C=O)[C@H]8[C@H]5[C@H]8%10))))))))))))CCC3
|
[O][=C][Branch1][C][O][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@@][C@H1][C@@H1][C][C@@H1][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Ring1][=Branch2][C@H1][Ring1][=Branch1][C@H1][Ring1][=Branch2][Ring1][O][C][C][C][Ring1][Ring1]
|
[C@@]128[C@H]3[C@@H]4C[C@@H]5[C@@H]3C(=O)[C@H]1[C@H]5[C@H]42.O=C(O)[C@H]79.C68=O.C19CC1.N67
| 0.097222
| 0
| 0.02381
| 0.503004
| 0.006226
| 0.421821
| 0.04
| 0
| 0.000166
| 0
| 0.12923
| 0.048631
| 0.134293
| 0.43235
| 0.007846
| 0.001692
| 0.337872
| 0.000016
| 0.043796
| 0.066667
| 0
| 0.070024
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.778378
|
COc1cc(C)ccc1CN1CCN(c2ccccc2F)CC1
|
COcccC)ccc6CNCCNcccccc6F)))))))CC6
|
[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N]
|
c13cc(C)ccc16.N14CCN5CC1.c15ccccc1F.CO3.C46
| 0.275362
| 0.414887
| 0.201754
| 0.526275
| 0.366291
| 0.000063
| 0
| 0
| 0
| 0
| 0.061199
| 0.158198
| 0.236246
| 0.000052
| 0.265165
| 0.023636
| 0.373037
| 0
| 0.324561
| 0.151515
| 0
| 0.047812
| -8.2
| -7.4
| -8.7
| -7.9
| -7.8
| 0.859325
|
COC[C@@H](O)CNCCNC(=O)[C@@H]1CCS(=O)(=O)C1
|
COC[C@@H]O)CNCCNC=O)[C@@H]CCS=O)=O)C5
|
[C][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
|
[C@@H]17CCS(=O)(=O)C1.C3[C@@H](O)C4.C5C6.C27=O.CO3.N45.N26
| 0.188235
| 0.005866
| 0.025
| 0.262129
| 0.000935
| 0.443804
| 0
| 0
| 0.000002
| 0.02
| 0.101816
| 0.052861
| 0.12973
| 0.645262
| 0.007583
| 0.00003
| 0.351661
| 0
| 0.062016
| 0.078125
| 0
| 0.001497
| -6.2
| -5.3
| -5.6
| -5.3
| -6.1
| 0.453276
|
CCNC(=O)CN1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cc1ccc(C)nc1)C2
|
CCNC=O)CN[C@@H]CC[C@H]5[C@@H]NC=O)CccccC)nc6)))))))))C6
|
[C][C][N][C][=Branch1][C][=O][C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Ring1][P]
|
N16[C@@H]2CC[C@H]1[C@@H]7C2.c18ccc(C)nc1.C3(=O)C6.C4(=O)C8.CC5.N35.N47
| 0.236111
| 0.411527
| 0.103175
| 0.518198
| 0.020244
| 0.386263
| 0.03
| 0
| 0
| 0.03
| 0.114374
| 0.099936
| 0.227947
| 0.308109
| 0.168059
| 0.004778
| 0.360832
| 0.000197
| 0.125
| 0.140741
| 0
| 0.002266
| -7.9
| -6.7
| -7.8
| -8
| -7.8
| 0.808679
|
C[C@H]1CN(C(=O)C2CCC2)CC[C@@H]1NCc1c(F)cccc1F
|
C[C@H]CNC=O)CCCC4)))))CC[C@@H]6NCccF)cccc6F
|
[C][C@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][C@@H1][Ring1][N][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F]
|
C[C@H]1CN3CC[C@@H]15.c17c(F)cccc1F.C16CCC1.C36=O.N45.C47
| 0.299625
| 0.345033
| 0.106557
| 0.521543
| 0.013065
| 0.002188
| 0.02
| 0
| 0
| 0.03
| 0.106487
| 0.098272
| 0.248976
| 0.001264
| 0.144294
| 0.027294
| 0.365887
| 0
| 0.137405
| 0.102941
| 0
| 0.017821
| -8.7
| -6.8
| -8.5
| -8.5
| -8.1
| 0.923748
|
Cc1cnc([C@@H](C)N2C[C@H](NC(=O)Cc3ccccc3)C(C)(C)C2)o1
|
Cccnc[C@@H]C)NC[C@H]NC=O)Ccccccc6)))))))))CC)C)C5))))))o5
|
[C][C][=C][N][=C][Branch2][Ring2][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][P][O][Ring2][Ring1][Branch2]
|
N15C[C@H]6C(C)(C)C1.Cc1cnc7o1.c18ccccc1.C4(=O)C8.[C@H]57C.N46
| 0.315412
| 0.419524
| 0.128
| 0.522145
| 0.002502
| 0.106113
| 0.02
| 0
| 0
| 0.01
| 0.104828
| 0.111825
| 0.250377
| 0.05041
| 0.332018
| 0.063413
| 0.366797
| 0.000035
| 0.174242
| 0.172932
| 0
| 0.000623
| -8.8
| -7.2
| -8.7
| -8.2
| -9.3
| 0.907713
|
Cn1c(=O)ccn(CC(=O)NC[C@H]2C[C@H](N)C2)c1=O
|
Cnc=O)ccnCC=O)NC[C@H]C[C@H]N)C4))))))))c6=O
|
[C][N][C][=Branch1][C][=O][C][=C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][C][N][C][Ring1][Branch1][C][Ring1][P][=O]
|
Cn1c(=O)ccn5c1=O.[C@H]16C[C@H](N)C1.C5C3=O.N34.C46
| 0.208835
| 0.128919
| 0.089286
| 0.525444
| 0.001761
| 0.514153
| 0.05
| 0
| 0.0011
| 0
| 0.088175
| 0.107604
| 0.145778
| 0.69953
| 0.13774
| 0.000056
| 0.371782
| 0
| 0.123967
| 0.122951
| 0
| 0.019682
| -7.3
| -5.9
| -6.8
| -6.9
| -7.6
| 0.685346
|
CC[C@@H](C(N)=O)N1CCC(NC(=O)C[C@@H](C)NC(N)=O)CC1
|
CC[C@@H]CN)=O))NCCCNC=O)C[C@@H]C)NCN)=O)))))))CC6
|
[C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][Branch1][C][N][=O][C][C][Ring1][S]
|
N14CCC6CC1.CC[C@H]4C(N)=O.C2(=O)C[C@H]5C.C3(N)=O.N26.N35
| 0.126316
| 0.005954
| 0.04
| 0.511741
| 0.005726
| 0.505214
| 0.04
| 0
| 0
| 0
| 0.113228
| 0.064631
| 0.160131
| 0.637273
| 0.009158
| 0.000344
| 0.351075
| 0
| 0.099237
| 0.066176
| 0
| 0.000177
| -7.3
| -6.2
| -7.6
| -7.1
| -6.9
| 0.493676
|
CN(C)c1cnc(C(=O)N2CCS(=O)(=O)C[C@@H]2C2CC2)cn1
|
CNC)ccncC=O)NCCS=O)=O)C[C@@H]6CCC3))))))))))cn6
|
[C][N][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Ring1]
|
N13CCS(=O)(=O)C[C@@H]16.c14cnc5cn1.CN4C.C35=O.C16CC1
| 0.156028
| 0.295468
| 0.07377
| 0.26778
| 0.002663
| 0.507136
| 0.01
| 0
| 0.000006
| 0.01
| 0.1125
| 0.087965
| 0.226044
| 0.500673
| 0.151521
| 0.001824
| 0.3602
| 0.000005
| 0.132813
| 0.081481
| 0
| 0.060282
| -7.2
| -6.1
| -7
| -7
| -6.5
| 0.789234
|
CC(C)[C@@H](O)C(=O)NCC1(O)CN(C(=O)[C@@H]2COCCO2)C1
|
CCC)[C@@H]O)C=O)NCCO)CNC=O)[C@@H]COCCO6)))))))C4
|
[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][Ring1][=N]
|
CC(C)[C@@H](O)C3=O.C17(O)CN4C1.[C@@H]16COCCO1.C46=O.N35.C57
| 0.190476
| 0.103638
| 0.031746
| 0.508893
| 0.001046
| 0.503821
| 0.02
| 0
| 0
| 0.02
| 0.113228
| 0.057807
| 0.140351
| 0.617663
| 0.008039
| 0.000031
| 0.346771
| 0
| 0.074627
| 0.08209
| 0
| 0.001891
| -7.2
| -6.8
| -7
| -6.9
| -7
| 0.547133
|
CC(C)[C@@H](O)C(C)(C)CNC(=O)c1cn(C2CCNCC2)nn1
|
CCC)[C@@H]O)CC)C)CNC=O)ccnCCCNCC6))))))nn5
|
[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][N][=N][Ring1][O]
|
CC(C)[C@@H](O)C(C)(C)C4.c15cn6nn1.C16CCNCC1.C35=O.N34
| 0.249084
| 0.107425
| 0.055118
| 0.530987
| 0.003754
| 0.464038
| 0.05
| 0
| 0
| 0.01
| 0.141661
| 0.071871
| 0.178404
| 0.593632
| 0.154088
| 0.00584
| 0.380159
| 0.000047
| 0.088235
| 0.095588
| 0
| 0.000026
| -7.8
| -6.1
| -7.5
| -7
| -7.6
| 0.725536
|
CCn1ccc(C(=O)NC2CC(N(C)C(=O)C(C)(C)C(C)C)C2)c1C
|
CCncccC=O)NCCCNC)C=O)CC)C)CC)C)))))C4))))))c5C
|
[C][C][N][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1][C]
|
C4(=O)C(C)(C)C(C)C.n18ccc7c1C.C15CC6C1.C37=O.N46C.CC8.N35
| 0.22695
| 0.140162
| 0.088
| 0.524226
| 0.003369
| 0.062834
| 0.03
| 0
| 0
| 0
| 0.111033
| 0.082649
| 0.199851
| 0.026254
| 0.152754
| 0.059847
| 0.369941
| 0
| 0.119403
| 0.118519
| 0
| 0
| -7.7
| -5.5
| -7.9
| -6.9
| -7.3
| 0.858901
|
CO[C@H](c1ccc(F)cc1)[C@@H](C)Nc1ncc([N+](=O)[O-])s1
|
CO[C@H]ccccF)cc6))))))[C@@H]C)Ncncc[N+]=O)[O-]))s5
|
[C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2]
|
c14ncc([N+](=O)[O-])s1.c15ccc(F)cc1.[C@@H]25[C@H]3C.CO2.N34
| 0.263566
| 0.130065
| 0.151786
| 0.54619
| 0.000621
| 0.354889
| 0.21
| 0.000001
| 0.036425
| 0.03
| 0.048193
| 0.087045
| 0.125301
| 0.182974
| 0.25713
| 0.104575
| 0.403132
| 0.000804
| 0.134921
| 0.133858
| 0
| 0.026469
| -7.8
| -6.3
| -8
| -7.8
| -7.3
| 0.653422
|
C[S@@+]([O-])C1(CNC(=O)N2C[C@H]3C[C@H]2C(=O)O3)CC1
|
C[S@@+][O-])CCNC=O)NC[C@H]C[C@H]5C=O)O5))))))))))CC3
|
[C][S@@+1][Branch1][C][O-1][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][Ring1][=Branch1][C][C][Ring1][#C]
|
N15C[C@H]2C[C@H]1C(=O)O2.C[S@@+]([O-])C17CC1.C45=O.C67.N46
| 0.124031
| 0.260378
| 0.043478
| 0.506668
| 0.000573
| 0.420227
| 0
| 0.000001
| 0.020433
| 0
| 0.120411
| 0.075699
| 0.168067
| 0.406702
| 0.006923
| 0.00057
| 0.343409
| 0
| 0.080645
| 0.097561
| 0
| 0.004186
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.560015
|
CC(C)[C@@H](O)C(=O)NC[C@@H](O)CN(C)C(=O)[C@@H]1CCC(=O)N1
|
CCC)[C@@H]O)C=O)NC[C@@H]O)CNC)C=O)[C@@H]CCC=O)N5
|
[C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
|
CC(C)[C@@H](O)C2=O.[C@@H]16CCC(=O)N1.C4[C@@H](O)C5.N35C.C36=O.N24
| 0.209738
| 0.00623
| 0.032
| 0.50728
| 0.001025
| 0.500822
| 0.03
| 0
| 0
| 0
| 0.137102
| 0.063627
| 0.151004
| 0.608372
| 0.008076
| 0.000038
| 0.344334
| 0
| 0.091603
| 0.116279
| 0
| 0.001252
| -6.8
| -6.2
| -6.8
| -7.1
| -6.8
| 0.44267
|
CN(C(=O)c1cocn1)C1CC(NC(=O)CC(C2CC2)C2CC2)C1
|
CNC=O)ccocn5))))))CCCNC=O)CCCCC3)))CCC3)))))))C4
|
[C][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][#C]
|
C4(=O)CC89.c17cocn1.C15CC6C1.CN35.C37=O.C18CC1.C19CC1.N46
| 0.19244
| 0.111342
| 0.053846
| 0.513586
| 0.005354
| 0.362371
| 0.01
| 0
| 0
| 0
| 0.109734
| 0.066671
| 0.214342
| 0.266135
| 0.156526
| 0.030484
| 0.353864
| 0.02901
| 0.094203
| 0.078014
| 0
| 0.005018
| -8
| -5.6
| -7.7
| -7.2
| -7.5
| 0.831093
|
COc1ccc(C(=O)NCCc2ccncc2)c(OC)c1
|
COccccC=O)NCCcccncc6))))))))))cOC))c6
|
[C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1]
|
c14ccc7c5c1.c18ccncc1.C37=O.C6C8.CO4.N36.O5C
| 0.257576
| 0.152099
| 0.169643
| 0.543968
| 0.017526
| 0.122522
| 0.02
| 0
| 0.000058
| 0.03
| 0.032891
| 0.110412
| 0.209622
| 0.096077
| 0.271607
| 0.020786
| 0.399774
| 0.059796
| 0.169355
| 0.168
| 0
| 0.247898
| -7.6
| -7
| -7.2
| -7.2
| -7.2
| 0.88284
|
CCOc1ccc(NC(=O)CCN[C@@H](C)[C@@H](C)CC)cc1
|
CCOccccNC=O)CCN[C@@H]C)[C@@H]C)CC)))))))))cc6
|
[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][C][C][=C][Ring2][Ring1][C]
|
c14ccc7cc1.[C@H]6(C)[C@@H](C)CC.C2(=O)CC5.CC3.O34.N27.N56
| 0.36214
| 0.007861
| 0.102564
| 0.517934
| 0.000612
| 0.039187
| 0.01
| 0
| 0
| 0
| 0.067206
| 0.095929
| 0.259361
| 0.016279
| 0.143325
| 0.069573
| 0.360434
| 0
| 0.125984
| 0.190083
| 0
| 0.000319
| -6.5
| -6.3
| -6.8
| -6.4
| -6.9
| 0.732809
|
CCN(C(=O)C(=O)N1CC[C@@H]2CCCC[C@@H]2C1)C1CCC1
|
CCNC=O)C=O)NCC[C@@H]CCCC[C@@H]6C%10))))))))))))CCCC4
|
[C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][Ring1][Ring2]
|
N14CC[C@@H]2CCCC[C@@H]2C1.C3(=O)C4=O.C16CCC1.N356.CC5
| 0.111111
| 0.281718
| 0.031746
| 0.50227
| 0.003815
| 0.008877
| 0
| 0
| 0
| 0
| 0.099223
| 0.056857
| 0.212658
| 0.005422
| 0.009158
| 0.017641
| 0.336763
| 0.000007
| 0.082707
| 0.050725
| 0
| 0.000231
| -7.6
| -5.8
| -7.7
| -7.5
| -6.1
| 0.733446
|
CC(C)n1ccc(C(=O)N[C@@H]2CN(CCO)C[C@@H]2O)n1
|
CCC)ncccC=O)N[C@@H]CNCCO)))C[C@@H]5O))))))))n5
|
[C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][Ring2][C][C][O][C][C@@H1][Ring1][Branch2][O][=N][Ring1][P]
|
[C@@H]15CN4C[C@@H]1O.n17ccc6n1.CC7C.C36=O.C4CO.N35
| 0.273092
| 0.116334
| 0.076923
| 0.517393
| 0.008604
| 0.538293
| 0.01
| 0
| 0.000001
| 0.01
| 0.123091
| 0.081066
| 0.205674
| 0.60745
| 0.140304
| 0.000339
| 0.359616
| 0
| 0.12
| 0.101563
| 0
| 0.014107
| -7.1
| -5.7
| -6.9
| -6.9
| -6.7
| 0.659679
|
N#CC1(CC(=O)N2CCO[C@@H]([C@@H]3CCCO3)C2)CCCCC1
|
N#CCCC=O)NCCO[C@@H][C@@H]CCCO5)))))C6))))))))CCCCC6
|
[N][#C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O][C][C][C][C][C][Ring2][Ring1][Ring2]
|
N14CCO[C@@H]([C@@H]2CCCO2)C1.N#CC15CCCCC1.C5C4=O
| 0.091503
| 0.191741
| 0.015038
| 0.505252
| 0.004444
| 0.135409
| 0.05
| 0
| 0
| 0.01
| 0.080566
| 0.046499
| 0.20241
| 0.084205
| 0.006476
| 0.025496
| 0.34127
| 0.006653
| 0.056738
| 0.056338
| 0
| 0.001799
| -7.6
| -6
| -8.1
| -7.2
| -7.3
| 0.802111
|
Cc1cc(C)c(NC(=O)C(=O)N(C)[C@H](C)C(C)(C)O)c(C)c1
|
CcccC)cNC=O)C=O)NC)[C@H]C)CC)C)O)))))))cC)c6
|
[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch1]
|
Cc1cc(C)c5c(C)c1.[C@@H]4(C)C(C)(C)O.C2(=O)C3=O.N34C.N25
| 0.393162
| 0.006773
| 0.114035
| 0.515976
| 0.000283
| 0.229946
| 0
| 0
| 0
| 0
| 0.068897
| 0.068479
| 0.112121
| 0.186955
| 0.12423
| 0.026065
| 0.357474
| 0.015183
| 0.110236
| 0.126984
| 0
| 0.002427
| -8.5
| -6.2
| -8.3
| -8.2
| -7.9
| 0.8409
|
CCn1nccc1C(=O)NC[C@@H]1COCCN1C(=O)CNC(C)=O
|
CCnnccc5C=O)NC[C@@H]COCCN6C=O)CNCC)=O
|
[C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O]
|
[C@@H]19COCCN13.n18nccc17.C3(=O)C6.C27=O.C4(C)=O.CC8.N25.C59.N46
| 0.175084
| 0.134595
| 0.069767
| 0.529057
| 0.001497
| 0.51948
| 0.02
| 0
| 0
| 0.02
| 0.07785
| 0.093483
| 0.188764
| 0.672126
| 0.155856
| 0.00022
| 0.377241
| 0
| 0.117647
| 0.100719
| 0
| 0.01179
| -7.6
| -6.8
| -7.4
| -7.5
| -7.3
| 0.69234
|
Cc1oncc1CNC[C@@H](O)CNC(=O)CCn1ccccc1=O
|
Cconcc5CNC[C@@H]O)CNC=O)CCnccccc6=O
|
[C][C][O][N][=C][C][=Ring1][Branch1][C][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O]
|
n16ccccc1=O.Cc1oncc17.C4[C@@H](O)C5.C2(=O)CC6.C37.N34.N25
| 0.340741
| 0.151392
| 0.120968
| 0.537059
| 0.000869
| 0.547108
| 0
| 0
| 0
| 0.01
| 0.03705
| 0.094294
| 0.195984
| 0.738078
| 0.307389
| 0.000999
| 0.389334
| 0
| 0.141791
| 0.124088
| 0
| 0.041181
| -7.5
| -5.7
| -7.2
| -7.4
| -7.7
| 0.585938
|
Cc1cc(C)c(CCNC(=O)COC(=O)CC2CC2)c(C)c1
|
CcccC)cCCNC=O)COC=O)CCCC3)))))))))))cC)c6
|
[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1]
|
Cc1cc(C)c8c(C)c1.C4(=O)C5.C3(=O)C7.C8C6.C17CC1.N46.O35
| 0.275862
| 0.165241
| 0.10084
| 0.519216
| 0.001094
| 0.070458
| 0
| 0
| 0
| 0
| 0.105409
| 0.09245
| 0.211424
| 0.041373
| 0.156156
| 0.036586
| 0.36237
| 0.000854
| 0.124031
| 0.15873
| 0
| 0.00656
| -7.6
| -6
| -7.7
| -7.3
| -7.7
| 0.78782
|
Cc1noc(CCC(=O)NC2CN(CCC[C@H](C)O)C2)n1
|
CcnocCCC=O)NCCNCCC[C@H]C)O)))))C4))))))))n5
|
[C][C][=N][O][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][C@H1][Branch1][C][C][O][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2]
|
Cc1noc6n1.C4CC[C@H](C)O.C6CC3=O.C15CN4C1.N35
| 0.192593
| 0.120087
| 0.057377
| 0.519936
| 0.074379
| 0.525041
| 0
| 0
| 0
| 0.01
| 0.094132
| 0.067948
| 0.175439
| 0.631274
| 0.143325
| 0.002101
| 0.363458
| 0.000002
| 0.091603
| 0.099237
| 0
| 0.00574
| -6.6
| -5.8
| -6.7
| -6.7
| -6.9
| 0.715394
|
CC1CCN([C@@H](C)CNC(=O)NCc2cnn(C)c2)CC1
|
CCCCN[C@@H]C)CNC=O)NCccnnC)c5)))))))))))CC6
|
[C][C][C][C][N][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring2][Ring1][Ring2]
|
CC1CCN5CC1.c18cnn(C)c1.[C@H]5(C)C6.C34=O.N36.N47.C78
| 0.190476
| 0.114442
| 0.056911
| 0.527592
| 0.170369
| 0.138008
| 0.02
| 0
| 0
| 0.01
| 0.149071
| 0.089616
| 0.167093
| 0.112507
| 0.152202
| 0.008168
| 0.375029
| 0.001238
| 0.142857
| 0.098485
| 0
| 0.000437
| -7.1
| -7.1
| -7.6
| -7.3
| -8
| 0.860987
|
CO[C@H](CC(C)C)c1nc(-c2ccc(O)cc2)no1
|
CO[C@H]CCC)C)))cnc-ccccO)cc6))))))no5
|
[C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][O][Ring1][N]
|
c15ccc(O)cc1.[C@H]34CC(C)C.c14nc5no1.CO3
| 0.363636
| 0.13782
| 0.158879
| 0.527033
| 0.0006
| 0.21751
| 0.03
| 0
| 0.00052
| 0
| 0.069183
| 0.09612
| 0.168913
| 0.113191
| 0.279751
| 0.070877
| 0.374183
| 0.00215
| 0.131148
| 0.168067
| 0
| 0.082831
| -7
| -6.6
| -7.6
| -7.4
| -7.7
| 0.895838
|
N#CC1CCC(N2CC[C@H](S(=O)(=O)c3ccccc3)C2)CC1
|
N#CCCCCNCC[C@H]S=O)=O)cccccc6)))))))C5)))))CC6
|
[N][#C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][C][C@H1][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring2]
|
N14CC[C@H](S(=O)(=O)c2ccccc2)C1.N#CC1CCC4CC1
| 0.266667
| 0.333333
| 0.12605
| 0.261099
| 0.008243
| 0.157743
| 0.03
| 0
| 0
| 0
| 0.088561
| 0.111627
| 0.221122
| 0.079226
| 0.120583
| 0.040593
| 0.350105
| 0.011665
| 0.193548
| 0.087591
| 0
| 0.069873
| -8.1
| -6.8
| -8.6
| -7.4
| -7.5
| 0.859298
|
N[C@@H]1C[C@@]2(C(=O)N3CC[C@H](O)[C@H](CO)C3)CC[C@H]1N2
|
N[C@@H]C[C@@]C=O)NCC[C@H]O)[C@H]CO))C6)))))))CC[C@H]6N5
|
[N][C@@H1][C][C@@][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2][C][C][C@H1][Ring1][P][N][Ring1][S]
|
N[C@@H]1C[C@@]25CC[C@H]1N2.N14CC[C@H](O)[C@H]6C1.C45=O.C6O
| 0.222222
| 0.238559
| 0.024793
| 0.505615
| 0.006285
| 0.516029
| 0.04
| 0
| 0
| 0.01
| 0.129418
| 0.05066
| 0.184282
| 0.578585
| 0.00705
| 0.000054
| 0.341818
| 0
| 0.061538
| 0.069231
| 0
| 0.005399
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.484328
|
O=C(O)[C@@H]1[C@@H]2CCN(C(=O)Cc3ncccc3F)C[C@@H]21
|
O=CO)[C@@H][C@@H]CCNC=O)Ccncccc6F)))))))))C[C@@H]67
|
[O][=C][Branch1][C][O][C@@H1][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C@@H1][Ring1][S][Ring1][P]
|
[C@H]15[C@H]2CN4CC[C@@H]12.c16ncccc1F.C4(=O)C6.O=C5O
| 0.214559
| 0.356537
| 0.094828
| 0.510667
| 0.004738
| 0.295405
| 0
| 0
| 0.012588
| 0
| 0.096561
| 0.093048
| 0.224599
| 0.230922
| 0.149496
| 0.005877
| 0.349453
| 0.004601
| 0.119048
| 0.100775
| 0
| 0.05091
| -7.6
| -6.8
| -8
| -7.9
| -9.3
| 0.893055
|
CC#CCN1C[C@@H](CNC(=O)c2cc(C(C)(C)C)n[nH]2)[C@H](C)C1
|
CC#CCNC[C@@H]CNC=O)cccCC)C)C))n[nH]5))))))))[C@H]C)C5
|
[C][C][#C][C][N][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1]
|
N14C[C@@H]8[C@H](C)C1.c16cc7n[nH]1.CC#CC4.C7(C)(C)C.C36=O.C58.N35
| 0.198582
| 0.1177
| 0.080645
| 0.518683
| 0.018126
| 0.128631
| 0.08
| 0
| 0
| 0.04
| 0.095238
| 0.079179
| 0.234719
| 0.085398
| 0.125655
| 0.019193
| 0.361565
| 0.002136
| 0.104478
| 0.103704
| 0
| 0.000195
| -7.8
| -6.2
| -6
| -7.3
| -8.1
| 0.835665
|
CC1(C(=O)N2CC[C@@H](NC(=O)C3CC4(CC4)C3)C2)C[C@H]2C[C@@H]2C1
|
CCC=O)NCC[C@@H]NC=O)CCCCC3))C4))))))C5))))))C[C@H]C[C@@H]3C6
|
[C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][=C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring2][Ring1][=Branch1]
|
CC18C[C@H]2C[C@@H]2C1.N15CC[C@@H]7C1.C19CC2(CC2)C1.C58=O.C69=O.N67
| 0.105611
| 0.004492
| 0.030534
| 0.503894
| 0.00435
| 0.033927
| 0.01
| 0
| 0
| 0
| 0.119887
| 0.049454
| 0.160123
| 0.01935
| 0.007638
| 0.019325
| 0.339217
| 0.000103
| 0.064286
| 0.06383
| 0
| 0.000129
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.868584
|
O=C(NCCNCc1csnn1)C1(c2cccc(F)c2)CC1
|
O=CNCCNCccsnn5))))))))))CcccccF)c6))))))CC3
|
[O][=C][Branch1][=N][N][C][C][N][C][C][=C][S][N][=N][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#Branch2]
|
c19cccc(F)c1.c18csnn1.C179CC1.O=C37.C4C5.N34.N56.C68
| 0.321839
| 0.359211
| 0.116667
| 0.539433
| 0.013202
| 0.228362
| 0.01
| 0
| 0.000315
| 0.03
| 0.039375
| 0.091776
| 0.174486
| 0.175548
| 0.268328
| 0.014446
| 0.392921
| 0.132241
| 0.138462
| 0.128788
| 0
| 0.161467
| -7.4
| -6.7
| -7.5
| -8.1
| -8.5
| 0.76086
|
O=C(CCn1cncn1)NCC1(O)CN(C(=O)[C@H]2COC(=O)N2)C1
|
O=CCCncncn5)))))))NCCO)CNC=O)[C@H]COC=O)N5))))))C4
|
[O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][Branch1][C][O][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=N]
|
C18(O)CN4C1.[C@H]16COC(=O)N1.O=C3CC7.n17cncn1.C46=O.N35.C58
| 0.145215
| 0.328165
| 0.053435
| 0.522364
| 0.001638
| 0.470026
| 0.05
| 0
| 0.000029
| 0.04
| 0.070675
| 0.092573
| 0.149847
| 0.663887
| 0.137891
| 0.000007
| 0.367128
| 0
| 0.093525
| 0.108696
| 0
| 0.019036
| -8
| -7.1
| -5.3
| -7.6
| -7.6
| 0.519478
|
CCNC(=O)CN(C)CCNC(=O)c1[nH]nnc1C
|
CCNC=O)CNC)CCNC=O)c[nH]nnc5C
|
[C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][NH1][N][=N][C][=Ring1][Branch1][C]
|
c18[nH]nnc1C.C2(=O)C5.N56C.C6C7.C38=O.CC4.N24.N37
| 0.153257
| 0.007376
| 0.060345
| 0.522844
| 0.009241
| 0.399532
| 0.07
| 0
| 0.00004
| 0.06
| 0.050303
| 0.05555
| 0.108486
| 0.673065
| 0.131843
| 0.000162
| 0.367853
| 0
| 0.087302
| 0.086614
| 0
| 0.005329
| -6.7
| -6.3
| -6.5
| -6.5
| -5.8
| 0.582921
|
CC[C@@H](C)C(=O)NCc1nc2cc([N+](=O)[O-])ccc2[nH]1
|
CC[C@@H]C)C=O)NCcnccc[N+]=O)[O-]))ccc6[nH]9
|
[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N]
|
c15nc2cc([N+](=O)[O-])ccc2[nH]1.CC[C@@H](C)C3=O.N34.C45
| 0.273092
| 0.150849
| 0.125
| 0.523656
| 0.000092
| 0.483812
| 0.01
| 0
| 0.005499
| 0.12
| 0.05
| 0.113501
| 0.14359
| 0.591834
| 0.324443
| 0.028912
| 0.36908
| 0.012393
| 0.129032
| 0.128
| 0
| 0.043727
| -7.7
| -7
| -8.1
| -7.4
| -7.5
| 0.644818
|
Cc1coc(C)c1C(=O)N[C@H](C)CNC(=O)C(C)(C)C(F)F
|
CccocC)c5C=O)N[C@H]C)CNC=O)CC)C)CF)F
|
[C][C][=C][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F]
|
C3(=O)C(C)(C)C(F)F.Cc1coc(C)c16.[C@@H]4(C)C5.C26=O.N24.N35
| 0.248062
| 0.006503
| 0.094017
| 0.52051
| 0.003264
| 0.245755
| 0.02
| 0
| 0
| 0.01
| 0.061728
| 0.055344
| 0.130233
| 0.185507
| 0.128919
| 0.032735
| 0.364327
| 0.086217
| 0.075758
| 0.108527
| 0
| 0.031103
| -7.5
| -6.3
| -7.4
| -7
| -7.8
| 0.846473
|
OC[C@@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)C1
|
OC[C@@H]CCCNCccn-cccccc6))))))nc5-cccncc6))))))))))))C6
|
[O][C][C@@H1][C][C][C][N][Branch2][Ring1][O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2]
|
[C@@H]15CCCN4C1.c16cn7nc18.c17ccccc1.c18ccncc1.OC5.C46
| 0.245955
| 0.129589
| 0.174603
| 0.531573
| 0.04618
| 0.085671
| 0.23
| 0
| 0
| 0.03
| 0.06
| 0.123216
| 0.187416
| 0.032082
| 0.104242
| 0.063679
| 0.381044
| 0.000046
| 0.218045
| 0.124138
| 0
| 0.009676
| -8.8
| -7.5
| -9.3
| -9.1
| -9.1
| 0.769573
|
CSc1cccc(Cl)c1CN1CC[C@](O)(CF)[C@@H](F)C1
|
CScccccCl)c6CNCC[C@]O)CF))[C@@H]F)C6
|
[C][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][C][C@][Branch1][C][O][Branch1][Ring1][C][F][C@@H1][Branch1][C][F][C][Ring1][#Branch2]
|
N12CC[C@@]3(O)[C@@H](F)C1.c15cccc(Cl)c14.CS5.C24.C3F
| 0.312757
| 0.141443
| 0.105263
| 0.514274
| 0.004308
| 0.000341
| 0.01
| 0
| 0.000481
| 0.03
| 0.089984
| 0.094756
| 0.274725
| 0.000239
| 0.102031
| 0.022539
| 0.354903
| 0
| 0.147541
| 0.137097
| 0
| 0.06611
| -6.7
| -5.5
| -7.6
| -7
| -6.7
| 0.860725
|
CN(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cccn1
|
CNC)CCNC=O)[C@H]Ccccccc6)))))))NC=O)Cncccn5
|
[C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1]
|
C2(=O)[C@@H]6C8.c18ccccc1.n17cccn1.C3(=O)C7.CN4C.C4C5.N25.N36
| 0.244898
| 0.157803
| 0.126984
| 0.521949
| 0.002042
| 0.467254
| 0.01
| 0
| 0
| 0.01
| 0.035898
| 0.090053
| 0.15588
| 0.45934
| 0.343672
| 0.002136
| 0.366501
| 0.000003
| 0.181818
| 0.097902
| 0
| 0.005067
| -7.7
| -6.8
| -7.5
| -7.4
| -7.7
| 0.685833
|
C/C(=C\C(=O)N[C@H](C)C[C@@H](O)c1ccco1)c1ccc(F)cc1
|
C/C=C\C=O)N[C@H]C)C[C@@H]O)cccco5)))))))))))ccccF)cc6
|
[C][/C][=Branch2][Ring1][#Branch1][=C][\C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
CC=4c1ccc(F)cc1.[C@@H]3(C)C[C@H]5O.c15ccco1.C=4C2=O.N23
| 0.356589
| 0.136213
| 0.153846
| 0.523545
| 0.000724
| 0.161777
| 0
| 0
| 0
| 0
| 0.050533
| 0.084017
| 0.195513
| 0.06035
| 0.312348
| 0.102548
| 0.368913
| 0.000107
| 0.155039
| 0.12782
| 0
| 0.198135
| -8.5
| -6.6
| -8.2
| -8
| -8
| 0.802201
|
CCCCCN1CCC[C@]2(C1)CN(S(=O)(=O)N(C)C)CCO2
|
CCCCCNCCC[C@]C6)CNS=O)=O)NC)C)))CCO6
|
[C][C][C][C][C][N][C][C][C][C@][Branch1][Ring2][C][Ring1][=Branch1][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][Ring1][=N]
|
N13CCC[C@]2(C1)CN(S(=O)(=O)N(C)C)CCO2.CCCCC3
| 0.138889
| 0.102825
| 0.056
| 0.505252
| 0.004728
| 0.046773
| 0.03
| 0
| 0
| 0
| 0.089087
| 0.0816
| 0.11315
| 0.039847
| 0.007042
| 0.004533
| 0.34127
| 0.000006
| 0.196721
| 0.088889
| 0
| 0.000001
| -7.1
| -5.5
| -5.3
| -6.8
| -6.6
| 0.684415
|
CCn1nccc1C(=O)NCCN(C)C(=O)c1ccc(Cl)cn1
|
CCnnccc5C=O)NCCNC)C=O)ccccCl)cn6
|
[C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1]
|
c17ccc(Cl)cn1.n18nccc16.C26=O.C4C5.N35C.C37=O.CC8.N24
| 0.263736
| 0.162416
| 0.134454
| 0.539241
| 0.00041
| 0.434343
| 0.01
| 0
| 0.000038
| 0
| 0.031429
| 0.097023
| 0.155763
| 0.424976
| 0.340151
| 0.012085
| 0.392631
| 0.114259
| 0.155039
| 0.119403
| 0
| 0.175816
| -7.6
| -5.9
| -7.6
| -7.1
| -7
| 0.86617
|
CC[C@H](SC)C(=O)N(CCO)CCNC(=O)c1cccc(C)c1
|
CC[C@H]SC))C=O)NCCO)))CCNC=O)cccccC)c6
|
[C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
|
c18cccc(C)c1.CC[C@H]7C2=O.N245.C4CO.C5C6.C38=O.S7C.N36
| 0.360784
| 0.008331
| 0.116667
| 0.517133
| 0.000384
| 0.300388
| 0.02
| 0
| 0
| 0.01
| 0.057471
| 0.085931
| 0.227018
| 0.208696
| 0.135464
| 0.016884
| 0.359223
| 0.011623
| 0.138462
| 0.128788
| 0
| 0.002421
| -7.2
| -5.5
| -7
| -7.2
| -6.8
| 0.71879
|
CCCC1CCC(N2CCn3c(C(=O)OCC)cnc3C2)CC1
|
CCCCCCCNCCncC=O)OCC))))cnc5C9)))))))))CC6
|
[C][C][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][C][N][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][N][=C][Ring1][#Branch2][C][Ring1][=C][C][C][Ring2][Ring1][Ring2]
|
N16CCn2c7cnc2C1.C18CCC6CC1.CCC8.C47=O.O45.C5C
| 0.161616
| 0.391441
| 0.053846
| 0.516246
| 0.017173
| 0.028144
| 0
| 0
| 0
| 0
| 0.104651
| 0.098262
| 0.281407
| 0.011431
| 0.173807
| 0.056216
| 0.357884
| 0
| 0.118519
| 0.085714
| 0
| 0.000054
| -8
| -5.8
| -7.8
| -7.4
| -7.4
| 0.781827
|
CC(C)OCc1ccc(C(=O)N[C@@H]2CC[C@H](F)C2)cc1
|
CCC)OCccccC=O)N[C@@H]CC[C@H]F)C5)))))))cc6
|
[C][C][Branch1][C][C][O][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1][C][=C][Ring1][#C]
|
c18ccc7cc1.[C@@H]16CC[C@H](F)C1.CC4C.C37=O.O45.C58.N36
| 0.35
| 0.140832
| 0.114035
| 0.517126
| 0.01187
| 0.006152
| 0
| 0
| 0
| 0
| 0.146224
| 0.097984
| 0.227732
| 0.003168
| 0.149496
| 0.043892
| 0.359212
| 0.000001
| 0.137097
| 0.173554
| 0
| 0.055565
| -7.5
| -6.3
| -7.2
| -7
| -8.5
| 0.89832
|
CCOc1cc(N2CC[C@@](C)(NC(=O)[C@H](C)NC(N)=O)C2)ncn1
|
CCOcccNCC[C@@]C)NC=O)[C@H]C)NCN)=O))))))C5)))))ncn6
|
[C][C][O][C][=C][C][Branch2][Ring1][N][N][C][C][C@@][Branch1][C][C][Branch1][S][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][N][=O][C][Ring1][#C][=N][C][=N][Ring2][Ring1][Branch1]
|
c16cc9ncn1.N19CC[C@]7(C)C1.C3(=O)[C@@H]8C.C4(N)=O.CC5.O56.N37.N48
| 0.208333
| 0.1396
| 0.087302
| 0.527261
| 0.004649
| 0.478093
| 0.13
| 0
| 0
| 0.02
| 0.109734
| 0.094145
| 0.184012
| 0.704604
| 0.156526
| 0.001354
| 0.374528
| 0
| 0.118519
| 0.125926
| 0
| 0.004754
| -7.9
| -7
| -7.8
| -6.1
| -6.4
| 0.672794
|
CC(C)(C)N1C[C@H](NC(=O)C(=O)NCCCCC(=O)O)CC1=O
|
CCC)C)NC[C@H]NC=O)C=O)NCCCCC=O)O))))))))))CC5=O
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C][=O]
|
N16C[C@H]5CC1=O.C4CCCC(=O)O.C2(=O)C3=O.CC6(C)C.N25.N34
| 0.138889
| 0.006396
| 0.047619
| 0.508877
| 0.000926
| 0.486705
| 0.02
| 0
| 0
| 0.04
| 0.102675
| 0.07194
| 0.141509
| 0.605286
| 0.008191
| 0.001048
| 0.346747
| 0
| 0.081481
| 0.097015
| 0
| 0.001648
| -6.7
| -6.3
| -7.4
| -6.6
| -7.5
| 0.464241
|
COCCOCC(=O)N[C@@H]1CCN(C(C)=O)CC1(C)C
|
COCCOCC=O)N[C@@H]CCNCC)=O))CC6C)C
|
[C][O][C][C][O][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][Branch1][C][C][C]
|
[C@@H]17CCN3CC1(C)C.C6C2=O.C4C5.C3(C)=O.CO4.O56.N27
| 0.149813
| 0.00731
| 0.033058
| 0.509488
| 0.000923
| 0.206589
| 0.03
| 0
| 0
| 0
| 0.134269
| 0.066193
| 0.195556
| 0.174217
| 0.007994
| 0.00216
| 0.34767
| 0.000004
| 0.094488
| 0.111111
| 0
| 0.000764
| -6.8
| -5.4
| -6.5
| -6.5
| -6
| 0.718311
|
NC(=O)c1cccc(CNC[C@H]2COCCO2)c1
|
NC=O)cccccCNC[C@H]COCCO6)))))))))c6
|
[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][N][C][C@H1][C][O][C][C][O][Ring1][=Branch1][=C][Ring1][#C]
|
c15cccc7c1.[C@H]16COCCO1.NC5=O.C37.N34.C46
| 0.414414
| 0.138429
| 0.098214
| 0.517958
| 0.002394
| 0.35428
| 0.03
| 0
| 0.001227
| 0.02
| 0.064466
| 0.095547
| 0.20365
| 0.292054
| 0.109438
| 0.002081
| 0.36047
| 0.000014
| 0.132231
| 0.131148
| 0
| 0.039917
| -7.9
| -6.7
| -7.6
| -7.2
| -7.8
| 0.787504
|
COCCn1cc(-c2cccc3c2OCC3)ncc1=O
|
COCCncc-cccccc6OCC5)))))))))ncc6=O
|
[C][O][C][C][N][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][N][=C][C][Ring1][#C][=O]
|
c16cccc2c1OCC2.n15cc6ncc1=O.C4C5.CO4
| 0.245211
| 0.404714
| 0.141593
| 0.530123
| 0.002204
| 0.058109
| 0.11
| 0
| 0.002023
| 0.02
| 0.051434
| 0.126515
| 0.231729
| 0.048504
| 0.25713
| 0.008255
| 0.378853
| 0.005771
| 0.191667
| 0.180328
| 0
| 0.128385
| -7.7
| -6.5
| -8.4
| -7.7
| -8.2
| 0.84592
|
COc1cccc(C(=O)N[C@H]2CCC[C@H]2CNC(=O)C2(C)CC2)c1
|
COcccccC=O)N[C@H]CCC[C@H]5CNC=O)CC)CC3)))))))))))))c6
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][=C][Ring2][Ring1][=Branch1]
|
c15cccc9c1.[C@H]17CCC[C@H]1%10.C18(C)CC1.C39=O.C48=O.CO5.N37.C6%10.N46
| 0.272401
| 0.413197
| 0.095238
| 0.521008
| 0.001201
| 0.260076
| 0
| 0
| 0
| 0
| 0.121566
| 0.10113
| 0.318555
| 0.144837
| 0.155856
| 0.042667
| 0.365079
| 0.004932
| 0.142857
| 0.159091
| 0
| 0.002202
| -8.8
| -7.1
| -5.9
| -7.7
| -7.8
| 0.842031
|
COC(=O)c1cn(CCNC(=O)N2CC[C@@H](C(=O)O)C2)nn1
|
COC=O)ccnCCNC=O)NCC[C@@H]C=O)O))C5)))))))))nn5
|
[C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2][N][=N][Ring2][Ring1][C]
|
c17cn9nn1.N15CC[C@@H]8C1.C37=O.C9C6.C45=O.C8(=O)O.CO3.N46
| 0.123711
| 0.137891
| 0.056
| 0.527005
| 0.001362
| 0.505495
| 0.01
| 0
| 0.000627
| 0
| 0.090709
| 0.079046
| 0.138822
| 0.670791
| 0.168988
| 0.000289
| 0.374141
| 0
| 0.106061
| 0.088889
| 0
| 0.012582
| -6.4
| -6.9
| -7.7
| -7
| -6.9
| 0.680123
|
O=C1CN(C2CC2)C(=O)N1CCc1cc(Cl)cc(Cl)c1
|
O=CCNCCC3)))C=O)N5CCcccCl)ccCl)c6
|
[O][=C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]
|
O=C1CN5C(=O)N13.c14cc(Cl)cc(Cl)c1.C15CC1.C3C4
| 0.273092
| 0.358057
| 0.105263
| 0.506527
| 0.006221
| 0.009646
| 0.01
| 0.000001
| 0.024646
| 0.01
| 0.089984
| 0.128504
| 0.141058
| 0.00504
| 0.113777
| 0.032588
| 0.343196
| 0.000013
| 0.157025
| 0.146341
| 0
| 0.031395
| -7.7
| -7
| -5.9
| -7.5
| -7.5
| 0.80196
|
COC(=O)[C@@H]1CN(C)CCN(C(=O)N[C@H]2CCC[C@H](C)CC2)C1
|
COC=O)[C@@H]CNC)CCNC=O)N[C@H]CCC[C@H]C)CC7)))))))))C7
|
[C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2][C][Ring2][Ring1][Ring1]
|
[C@H]17CN4CCN(C)C1.[C@H]16CCC[C@H](C)CC1.C37=O.C45=O.CO3.N56
| 0.105611
| 0.117239
| 0.030534
| 0.507541
| 0.002731
| 0.137012
| 0
| 0
| 0
| 0
| 0.137795
| 0.076397
| 0.186973
| 0.0994
| 0.0083
| 0.013387
| 0.344729
| 0.00021
| 0.120301
| 0.06383
| 0
| 0.000001
| -8.4
| -6.5
| -7.7
| -7.7
| -6.9
| 0.619981
|
CCCN1C[C@@H](CCNC(=O)[C@H]2CCCC(F)(F)C2)[C@H](C)C1
|
CCCNC[C@@H]CCNC=O)[C@H]CCCCF)F)C6))))))))))[C@H]C)C5
|
[C][C][C][N][C][C@@H1][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1]
|
[C@H]16CCCC(F)(F)C1.N14C[C@@H]7[C@H](C)C1.CCC4.C7C5.C36=O.N35
| 0.123711
| 0.108268
| 0.03937
| 0.506966
| 0.012226
| 0.001961
| 0.03
| 0
| 0
| 0
| 0.125
| 0.057454
| 0.20132
| 0.001042
| 0.008191
| 0.030529
| 0.34386
| 0
| 0.089552
| 0.072993
| 0
| 0.000009
| -7.4
| -6.4
| -7.8
| -7.6
| -8
| 0.815306
|
C[C@@H](CC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12)c1ccncc1
|
C[C@@H]CC=O)NCC[C@@]C5)C=O)Ncccccc69))))))))))))))cccncc6
|
[C][C@@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1]
|
N13CC[C@@]2(C1)C(=O)Nc1ccccc12.C[C@H]4CC3=O.c14ccncc1
| 0.274914
| 0.153114
| 0.172131
| 0.522778
| 0.001022
| 0.17517
| 0.16
| 0
| 0
| 0
| 0.078603
| 0.135154
| 0.214493
| 0.093378
| 0.30266
| 0.04572
| 0.367754
| 0.007734
| 0.217054
| 0.17037
| 0
| 0.140457
| -10.5
| -7.5
| -9.9
| -8.9
| -8.8
| 0.937947
|
Cc1ncncc1C(=O)N1CCC(CNC(=O)c2cnn(C)c2)CC1
|
Ccncncc6C=O)NCCCCNC=O)ccnnC)c5))))))))CC6
|
[C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][S]
|
Cc1ncncc16.N13CCC8CC1.c17cnn(C)c1.C36=O.C47=O.C58.N45
| 0.19802
| 0.372104
| 0.100775
| 0.53124
| 0.008443
| 0.561609
| 0.07
| 0
| 0
| 0.07
| 0.092737
| 0.107739
| 0.201373
| 0.664071
| 0.381
| 0.005385
| 0.380541
| 0.000308
| 0.155556
| 0.113475
| 0
| 0.038432
| -8.4
| -7.1
| -8.9
| -7.8
| -8.2
| 0.887058
|
O=C1CN(C(=O)C(=O)NCCCn2cccn2)CCCN1
|
O=CCNC=O)C=O)NCCCncccn5)))))))))))CCCN7
|
[O][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][C][N][Ring2][Ring1][Ring2]
|
O=C1CN3CCCN1.C3(=O)C4=O.n16cccn1.C5CC6.N45
| 0.156028
| 0.128995
| 0.065041
| 0.517548
| 0.001911
| 0.474162
| 0
| 0
| 0.000061
| 0
| 0.050217
| 0.101587
| 0.117936
| 0.669016
| 0.142062
| 0.00012
| 0.35985
| 0
| 0.132813
| 0.089552
| 0
| 0.035463
| -7.9
| -6.9
| -7.6
| -6.6
| -7.3
| 0.534676
|
COCC[C@@H](NC(=O)Cc1ncccc1F)C(N)=O
|
COCC[C@@H]NC=O)Ccncccc6F))))))))))CN)=O
|
[C][O][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][N][=O]
|
C3C[C@@H]4C(N)=O.c15ncccc1F.C2(=O)C5.CO3.N24
| 0.2249
| 0.008076
| 0.108108
| 0.52112
| 0.000326
| 0.473763
| 0.03
| 0
| 0.016163
| 0.01
| 0.031204
| 0.075369
| 0.164433
| 0.679061
| 0.137101
| 0.000962
| 0.365248
| 0
| 0.096
| 0.095238
| 0
| 0.019092
| -6.6
| -5.7
| -6.7
| -6.7
| -6.7
| 0.714556
|
CCc1ncsc1NC(=O)NC[C@@H]1CC1(Cl)Cl
|
CCcncsc5NC=O)NC[C@@H]CC3Cl)Cl
|
[C][C][C][N][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl]
|
c16ncsc15.[C@@H]17CC1(Cl)Cl.C23=O.CC6.N25.N34.C47
| 0.222222
| 0.120958
| 0.054054
| 0.513892
| 0.003422
| 0.04746
| 0.04
| 0.001327
| 0.282063
| 0.01
| 0.060193
| 0.055188
| 0.129155
| 0.02869
| 0.112464
| 0.043037
| 0.354326
| 0.000214
| 0.07377
| 0.090909
| 0
| 0.000544
| -6.5
| -6.2
| -6.6
| -6.4
| -7
| 0.838663
|
CCc1nnc(N2CCO[C@@H](C#N)C2)n1Cc1cnn(C)c1C
|
CCcnncNCCO[C@@H]C#N))C6))))))n5CccnnC)c5C
|
[C][C][C][=N][N][=C][Branch1][=N][N][C][C][O][C@@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2][N][Ring1][=N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C]
|
N13CCO[C@@H](C#N)C1.c15nnc3n14.c16cnn(C)c1C.CC5.C46
| 0.194444
| 0.317451
| 0.070866
| 0.537534
| 0.006464
| 0.442496
| 0.07
| 0
| 0
| 0.03
| 0.086514
| 0.100868
| 0.198777
| 0.517068
| 0.296648
| 0.003662
| 0.390051
| 0.000359
| 0.12782
| 0.110294
| 0
| 0.029909
| -7.6
| -6.1
| -7.5
| -7.1
| -7.7
| 0.823802
|
COCCOc1ccccc1CN(C)Cc1cn[nH]c1
|
COCCOcccccc6CNC)Cccn[nH]c5
|
[C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1]
|
c14ccccc17.c18cn[nH]c1.C2C3.N56C.CO2.O34.C57.C68
| 0.282353
| 0.17106
| 0.112069
| 0.524231
| 0.010016
| 0.038941
| 0.08
| 0
| 0.000002
| 0.05
| 0.028989
| 0.104439
| 0.222821
| 0.029759
| 0.220863
| 0.016022
| 0.369949
| 0.005132
| 0.172131
| 0.133858
| 0
| 0.083593
| -6.3
| -5.8
| -7.1
| -6.4
| -7.2
| 0.7493
|
C[C@@H]1CCN(CC(=O)N[C@@]2(C)CCN(c3ccncc3C#N)C2)C1
|
C[C@@H]CCNCC=O)N[C@@]C)CCNcccncc6C#N))))))))C5))))))))C5
|
[C][C@@H1][C][C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][N][Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][Ring1][=C][C][Ring2][Ring1][#Branch1]
|
c17ccncc1C#N.[C@]16(C)CCN7C1.C[C@@H]1CCN5C1.C5C4=O.N46
| 0.219931
| 0.313823
| 0.077519
| 0.521172
| 0.037311
| 0.330766
| 0.06
| 0
| 0
| 0.01
| 0.12016
| 0.090358
| 0.207951
| 0.277025
| 0.12795
| 0.01057
| 0.365326
| 0.009284
| 0.141791
| 0.115942
| 0
| 0.006041
| -8
| -6.3
| -8.2
| -7.6
| -7
| 0.904398
|
CCCn1c(C)nnc1CN(CC)[C@H]1CCCC[C@@H]1C
|
CCCncC)nnc5CNCC))[C@H]CCCC[C@@H]6C
|
[C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][N][Branch1][Ring1][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C]
|
n15c6nnc1C.[C@H]14CCCC[C@@H]1C.CCC5.N234.C26.C3C
| 0.179775
| 0.115852
| 0.049587
| 0.510823
| 0.007871
| 0.002564
| 0.03
| 0
| 0
| 0.02
| 0.132677
| 0.078316
| 0.244385
| 0.001338
| 0.168392
| 0.036589
| 0.349687
| 0
| 0.110236
| 0.092308
| 0
| 0.000012
| -6.4
| -5.7
| -6.6
| -6.4
| -6.8
| 0.799532
|
C[C@]1(CNC(=O)N2C[C@@H]3CCC[C@H](N)[C@H]3C2)CCO[C@@H]1C1CC1
|
C[C@]CNC=O)NC[C@@H]CCC[C@H]N)[C@H]6C9))))))))))))CCO[C@@H]5CCC3
|
[C][C@][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][C][N][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][C][C][O][C@@H1][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1]
|
N15C[C@@H]2CCC[C@H](N)[C@H]2C1.C[C@]17CCO[C@@H]18.C45=O.C18CC1.C67.N46
| 0.118812
| 0.08377
| 0.030303
| 0.507937
| 0.002687
| 0.202366
| 0.09
| 0
| 0
| 0
| 0.112272
| 0.045747
| 0.219092
| 0.14658
| 0.007605
| 0.01806
| 0.345327
| 0.000593
| 0.056338
| 0.070922
| 0
| 0.000001
| -8.9
| -6.4
| -8.7
| -8
| -8.8
| 0.834832
|
CCCN(C(=O)[C@@H](C)NS(C)(=O)=O)[C@H](C)C(=O)O
|
CCCNC=O)[C@@H]C)NSC)=O)=O)))))[C@H]C)C=O)O
|
[C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
|
C1(=O)[C@H]3C.[C@@H]4(C)C(=O)O.S5(C)(=O)=O.CCC2.N124.N35
| 0.166667
| 0.000041
| 0.054545
| 0.504125
| 0.000757
| 0.397079
| 0
| 0
| 0.000107
| 0
| 0.077267
| 0.041957
| 0.107527
| 0.611609
| 0.008611
| 0.000605
| 0.339567
| 0
| 0.092437
| 0.07377
| 0
| 0.001686
| -5.7
| -4.9
| -6.1
| -5.3
| -5.3
| 0.662266
|
CC(C)[C@H](C#N)NC(=O)c1occc1COc1ccccc1
|
CCC)[C@H]C#N))NC=O)coccc5COcccccc6
|
[C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
CC(C)[C@@H]5C#N.c16occc17.c14ccccc1.C26=O.N25.C37.O34
| 0.287879
| 0.155194
| 0.127119
| 0.513826
| 0.000143
| 0.363495
| 0.01
| 0
| 0.000015
| 0
| 0.051702
| 0.097897
| 0.166267
| 0.20171
| 0.300273
| 0.080152
| 0.354226
| 0.004961
| 0.166667
| 0.147287
| 0
| 0.327277
| -7.4
| -6.8
| -8.2
| -7.3
| -8.5
| 0.888607
|
COc1ccc(C)cc1NC(=O)CSCc1nnc(C)s1
|
COccccC)cc6NC=O)CSCcnncC)s5
|
[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1]
|
c13ccc(C)cc16.c17nnc(C)s1.C2(=O)C4.CO3.N26.S45.C57
| 0.260536
| 0.157205
| 0.150442
| 0.541531
| 0.000084
| 0.150316
| 0
| 0
| 0.000956
| 0
| 0.04611
| 0.100976
| 0.160401
| 0.091871
| 0.288675
| 0.063828
| 0.396092
| 0.004124
| 0.142857
| 0.16
| 0
| 0.108907
| -7.2
| -6.3
| -7.5
| -7.3
| -7.5
| 0.88501
|
NC(=O)N1CC[C@H](CNC(=O)c2cc(C(=O)O)n[nH]2)C1
|
NC=O)NCC[C@H]CNC=O)cccC=O)O))n[nH]5))))))))C5
|
[N][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][NH1][Ring1][Branch2][C][Ring1][P]
|
N13CC[C@H]8C1.c16cc7n[nH]1.NC3=O.C46=O.C7(=O)O.C58.N45
| 0.164794
| 0.121592
| 0.076923
| 0.52002
| 0.001173
| 0.500288
| 0.08
| 0.000001
| 0.018316
| 0.02
| 0.083624
| 0.081559
| 0.125212
| 0.641777
| 0.155021
| 0.000325
| 0.363585
| 0
| 0.09375
| 0.084615
| 0
| 0.004301
| -8
| -7.7
| -7.7
| -8
| -8
| 0.573506
|
O=C(C1=CCOCC1)N1CCC(O)(CNCc2cnon2)CC1
|
O=CC=CCOCC6))))))NCCCO)CNCccnon5))))))))CC6
|
[O][=C][Branch1][=Branch2][C][=C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][Branch1][O][C][N][C][C][C][=N][O][N][=Ring1][Branch1][C][C][Ring1][#C]
|
O=C3C1=CCOCC1.N13CCC7(O)CC1.c16cnon1.C47.N45.C56
| 0.206186
| 0.258199
| 0.053435
| 0.522401
| 0.009183
| 0.534429
| 0.05
| 0
| 0
| 0.02
| 0.058478
| 0.073499
| 0.223317
| 0.672126
| 0.118638
| 0.001059
| 0.367183
| 0
| 0.101449
| 0.100719
| 0
| 0.025958
| -8.3
| -6.9
| -8.9
| -8.4
| -7.6
| 0.777845
|
C[C@@H](CNC(=O)C[C@](C)(O)C1CC1)N(C)C1CC1
|
C[C@@H]CNC=O)C[C@]C)O)CCC3))))))))NC)CCC3
|
[C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][C][C][Ring1][Ring1]
|
C2(=O)C[C@]6(C)O.C[C@H]3C4.C16CC1.N35C.C15CC1.N24
| 0.18107
| 0.102915
| 0.026087
| 0.503616
| 0.004148
| 0.044922
| 0.01
| 0
| 0
| 0
| 0.166489
| 0.052455
| 0.202483
| 0.037828
| 0.008274
| 0.004326
| 0.338798
| 0.000114
| 0.1
| 0.081301
| 0
| 0.001096
| -5.8
| -5.2
| -6.4
| -6
| -6
| 0.716057
|
CC(C)SCC(=O)N[C@@H](C)C1CN(Cc2cccc(F)c2F)C1
|
CCC)SCC=O)N[C@@H]C)CCNCcccccF)c6F))))))))C4
|
[C][C][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Ring1][=N]
|
c19cccc(F)c1F.C18CN5C1.C7C3=O.CC6C.[C@@H]48C.S67.N34.C59
| 0.325581
| 0.141889
| 0.108333
| 0.525486
| 0.006504
| 0.001979
| 0.01
| 0
| 0
| 0.02
| 0.102854
| 0.092306
| 0.210181
| 0.001393
| 0.136042
| 0.026371
| 0.371845
| 0
| 0.148438
| 0.129771
| 0
| 0.016025
| -7.9
| -6.2
| -7.1
| -7.4
| -8
| 0.826578
|
CN(C(=O)OC(C)(C)C)[C@H]1CCN1S(=O)(=O)CC1CC1
|
CNC=O)OCC)C)C))))[C@H]CCN4S=O)=O)CCCC3
|
[C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][Ring1]
|
[C@H]16CCN15.S5(=O)(=O)C7.C4(C)(C)C.CN36.C23=O.C17CC1.O24
| 0.153257
| 0.106643
| 0.069565
| 0.505549
| 0.000842
| 0.189903
| 0
| 0
| 0
| 0.01
| 0.132686
| 0.080312
| 0.12272
| 0.143693
| 0.007829
| 0.012157
| 0.341719
| 0.016802
| 0.141667
| 0.086614
| 0
| 0.002689
| -6.5
| -4.9
| -6.5
| -6
| -6.2
| 0.791412
|
C[C@@H](C(=O)N1CC(NC(=O)c2n[nH]cc2F)C1)[C@@H]1CCCO1
|
C[C@@H]C=O)NCCNC=O)cn[nH]cc5F))))))))C4)))))[C@@H]CCCO5
|
[C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][F][C][Ring1][=N][C@@H1][C][C][C][O][Ring1][Branch1]
|
c16n[nH]cc1F.C[C@H]7C3=O.N13CC5C1.[C@@H]17CCCO1.C46=O.N45
| 0.154386
| 0.308607
| 0.073171
| 0.519311
| 0.004449
| 0.494321
| 0.08
| 0
| 0.000038
| 0.02
| 0.104116
| 0.078215
| 0.161031
| 0.527059
| 0.160012
| 0.002453
| 0.362514
| 0.000017
| 0.081481
| 0.080882
| 0
| 0.058867
| -7.7
| -7.8
| -7.3
| -8
| -6.9
| 0.837419
|
CS[C@@H]1CCCCN(C(=O)C(=O)N2CC[C@@H]3CNC[C@@H]3C2)C1
|
CS[C@@H]CCCCNC=O)C=O)NCC[C@@H]CNC[C@@H]5C9)))))))))))C7
|
[C][S][C@@H1][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][Ring2]
|
N15CC[C@@H]2CNC[C@@H]2C1.[C@@H]16CCCCN4C1.C4(=O)C5=O.CS6
| 0.136054
| 0.262111
| 0.030769
| 0.506639
| 0.003989
| 0.046751
| 0.03
| 0
| 0
| 0.02
| 0.094498
| 0.063303
| 0.169811
| 0.036592
| 0.008118
| 0.002761
| 0.343366
| 0.000008
| 0.080292
| 0.049296
| 0
| 0.000389
| -7.8
| -6.7
| -6
| -8.2
| -7.5
| 0.72471
|
C[C@H](C(=O)NC(N)=O)N1C[C@@H](O)[C@H](NC(=O)c2cncnc2O)C1
|
C[C@H]C=O)NCN)=O))))NC[C@@H]O)[C@H]NC=O)ccncnc6O)))))))))C5
|
[C][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][O][C][Ring1][S]
|
N16C[C@@H]7[C@H](O)C1.c18cncnc1O.C[C@@H]6C3=O.C4(N)=O.C58=O.N34.N57
| 0.243728
| 0.116784
| 0.079365
| 0.522017
| 0.008387
| 0.489025
| 0.17
| 0
| 0.000029
| 0.06
| 0.090094
| 0.069585
| 0.155653
| 0.698227
| 0.148248
| 0.000008
| 0.366604
| 0
| 0.071429
| 0.086331
| 0
| 0.021045
| -7.5
| -7.5
| -8.7
| -8.5
| -7.1
| 0.4021
|
CC1(C)[C@@H]2C[C@@H](N[C@H]3CCc4nc(O)ccc4C3)C[C@@H]21
|
CCC)[C@@H]C[C@@H]N[C@H]CCcncO)ccc6C%10)))))))))))C[C@@H]56
|
[C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][N][C@H1][C][C][C][=N][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][C@@H1][Ring1][P][Ring2][Ring1][Ring1]
|
[C@H]16CCc2nc(O)ccc2C1.CC1(C)[C@@H]2C[C@@H]5C[C@@H]21.N56
| 0.366667
| 0.104471
| 0.07563
| 0.516578
| 0.071752
| 0.0198
| 0.04
| 0
| 0
| 0.01
| 0.15422
| 0.085498
| 0.301318
| 0.010661
| 0.128919
| 0.025922
| 0.358384
| 0.000108
| 0.100775
| 0.134921
| 0
| 0.01707
| -8.7
| -8.3
| -8.7
| -8.3
| -9.1
| 0.86977
|
CC[C@H]1CN(C(=O)NCc2cnc3n2CCCC3)CCCO1
|
CC[C@H]CNC=O)NCccncn5CCCC6))))))))))))CCCO7
|
[C][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][O][Ring2][Ring1][Ring2]
|
c18cnc2n1CCCC2.[C@H]17CN4CCCO1.C45=O.CC7.N56.C68
| 0.14966
| 0.290887
| 0.054688
| 0.52451
| 0.003541
| 0.111552
| 0
| 0
| 0
| 0.01
| 0.068005
| 0.07913
| 0.20813
| 0.077173
| 0.139633
| 0.017201
| 0.37037
| 0.004835
| 0.11194
| 0.086957
| 0
| 0.001917
| -8.2
| -7.1
| -8
| -8.1
| -7.5
| 0.928057
|
C[C@@H]1C[C@@H](NC(=O)N2CCc3ccc(O)cc3C2)CO1
|
C[C@@H]C[C@@H]NC=O)NCCccccO)cc6C%10))))))))))))CO5
|
[C][C@@H1][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][C][O][Ring2][Ring1][Ring1]
|
N15CCc2ccc(O)cc2C1.C[C@@H]1C[C@@H]6CO1.C45=O.N46
| 0.410256
| 0.327777
| 0.103448
| 0.515416
| 0.056074
| 0.151467
| 0.02
| 0
| 0.000009
| 0
| 0.101768
| 0.108284
| 0.241441
| 0.106195
| 0.134033
| 0.012493
| 0.356629
| 0.031626
| 0.136
| 0.134921
| 0
| 0.092178
| -8.4
| -6.5
| -6
| -8.5
| -8.4
| 0.819383
|
Cn1ccc(NC(=O)C(=O)N2CCC[C@@](C)(CO)C2)n1
|
CncccNC=O)C=O)NCCC[C@@]C)CO))C6)))))))))n5
|
[C][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1]
|
N14CCC[C@]6(C)C1.Cn1ccc5n1.C3(=O)C4=O.N35.C6O
| 0.217054
| 0.121592
| 0.086207
| 0.518554
| 0.000458
| 0.519916
| 0.01
| 0
| 0.000025
| 0.04
| 0.101956
| 0.09642
| 0.199475
| 0.564066
| 0.145284
| 0.001316
| 0.361371
| 0
| 0.138211
| 0.119048
| 0
| 0.031395
| -7.8
| -7
| -5.6
| -7
| -8.2
| 0.745303
|
Cc1cc(N(C(=N)N)C(=O)c2nnc3c(C)nccn23)n[nH]1
|
CcccNC=N)N))C=O)cnnccC)nccn96)))))))))))n[nH]5
|
[C][C][=C][C][Branch2][Ring1][=N][N][Branch1][=Branch1][C][=Branch1][C][=N][N][C][=Branch1][C][=O][C][=N][N][=C][C][Branch1][C][C][=N][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][NH1][Ring2][Ring1][Branch1]
|
c16nnc2c(C)nccn12.Cc1cc5n[nH]1.N45C(=N)N.C46=O
| 0.18638
| 0.374828
| 0.128205
| 0.555553
| 0.003351
| 0.398263
| 0.16
| 0
| 0.003607
| 0.01
| 0.032513
| 0.083607
| 0.054953
| 0.662215
| 0.087056
| 0.001082
| 0.41728
| 0
| 0.106061
| 0.105263
| 0
| 0.001739
| -8.5
| -7.1
| -8.9
| -8.4
| -7.4
| 0.448978
|
CCc1noc(C)c1CN[C@H]1C[C@@H](CNC(=O)CCn2cnnn2)C1
|
CCcnocC)c5CN[C@H]C[C@@H]CNC=O)CCncnnn5))))))))))C4
|
[C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C@H1][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][#C]
|
c18noc(C)c1%10.[C@H]16C[C@@H]9C1.C3(=O)CC7.n17cnnn1.CC8.C4%10.N46.C59.N35
| 0.228956
| 0.348155
| 0.067669
| 0.53486
| 0.011021
| 0.470026
| 0.03
| 0
| 0
| 0.03
| 0.075269
| 0.076584
| 0.153257
| 0.6756
| 0.356348
| 0.003534
| 0.386011
| 0
| 0.090909
| 0.097902
| 0
| 0.001437
| -8.2
| -6.4
| -8.2
| -7.7
| -8.1
| 0.683348
|
NC(=O)CNCCNC(=O)c1ccc2c(c1)NC(=O)CO2
|
NC=O)CNCCNC=O)cccccc6)NC=O)CO6
|
[N][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2]
|
c17ccc2c(c1)NC(=O)CO2.NC(=O)C4.C5C6.C37=O.N45.N36
| 0.337349
| 0.157205
| 0.111111
| 0.5283
| 0.006315
| 0.515791
| 0.04
| 0
| 0.003388
| 0.05
| 0.023395
| 0.113103
| 0.170503
| 0.728694
| 0.117315
| 0.000152
| 0.376098
| 0
| 0.116279
| 0.141732
| 0
| 0.035768
| -7.8
| -6.9
| -8.4
| -7.7
| -8
| 0.491646
|
C=Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](C)C[C@H]2C)cc1
|
C=CccccS=O)=O)N[C@@H]CC[C@@H]C)C[C@H]6C)))))))))cc6
|
[C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C]
|
C=Cc1ccc(S3(=O)=O)cc1.[C@@H]14CC[C@@H](C)C[C@H]1C.N34
| 0.35443
| 0.121592
| 0.17757
| 0.508682
| 0.001409
| 0.020802
| 0.03
| 0
| 0
| 0.02
| 0.161515
| 0.11595
| 0.192476
| 0.008864
| 0.130065
| 0.056555
| 0.346453
| 0.000001
| 0.196581
| 0.137097
| 0
| 0.027362
| -8.2
| -6.7
| -8.3
| -7.5
| -8.1
| 0.924116
|
CCOCC(=O)N1CCC[C@H]1CNC(=O)c1nccnc1N
|
CCOCC=O)NCCC[C@H]5CNC=O)cnccnc6N
|
[C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N]
|
c17nccnc1N.N12CCC[C@H]18.C5C2=O.C37=O.CC4.O45.C68.N36
| 0.184397
| 0.150816
| 0.081301
| 0.525742
| 0.00366
| 0.538609
| 0.12
| 0
| 0.000001
| 0.01
| 0.082484
| 0.08904
| 0.159109
| 0.701964
| 0.159296
| 0.001038
| 0.372232
| 0
| 0.105263
| 0.096296
| 0
| 0.034902
| -7.6
| -7.4
| -7.5
| -6.9
| -7.2
| 0.753829
|
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