SMILES
stringlengths 18
92
| Deep SMILES
stringlengths 17
96
| SELFIES
stringlengths 64
292
| SAFE
stringlengths 22
109
| Albuterol_Similarity
float64 0.08
0.64
| Amlodipine_MPO
float64 0
0.57
| Celecoxib_Rediscovery
float64 0
0.41
| Deco Hop
float64 0.25
0.62
| DRD2
float64 0
1
| Fexofenadine_MPO
float64 0
0.7
| GSK3B
float64 0
0.84
| Isomers_C7H8N2O2
float64 0
0.74
| Isomers_C9H10N2O2PF2Cl
float64 0
0.87
| JNK3
float64 0
0.43
| Median 1
float64 0
0.23
| Median 2
float64 0.01
0.21
| Mestranol_Similarity
float64 0.02
0.51
| Osimertinib_MPO
float64 0
0.8
| Perindopril_MPO
float64 0
0.48
| Ranolazine_MPO
float64 0
0.15
| Scaffold Hop
float64 0.33
0.52
| Sitagliptin_MPO
float64 0
0.44
| Thiothixene_Rediscovery
float64 0.01
0.4
| Troglitazone_Rediscovery
float64 0.02
0.28
| Valsartan_SMARTS
float64 0
0
| Zaleplon_MPO
float64 0
0.54
| docking_parp1
float64 -11.6
10k
| docking_fa7
float64 -9.7
10k
| docking_5ht1b
float64 -11.7
10k
| docking_jak2
float64 -11.1
10k
| docking_braf
float64 -11.2
10k
| QED
float64 0.11
0.95
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(CCCN(C)C(=O)C1CCCC1)C(=O)CCn1cccn1
|
CNCCCNC)C=O)CCCCC5))))))))))C=O)CCncccn5
|
[C][N][Branch2][Ring1][Ring1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=C][C][=N][Ring1][Branch1]
|
C16CCCC1.C3(=O)CC7.n17cccn1.C4CC5.CN34.N25C.C26=O
| 0.178694
| 0.135667
| 0.0625
| 0.518081
| 0.001813
| 0.104485
| 0.02
| 0
| 0
| 0
| 0.093023
| 0.077845
| 0.184915
| 0.069558
| 0.16597
| 0.013615
| 0.360656
| 0.001238
| 0.145038
| 0.086331
| 0
| 0.00019
| -7
| -5.7
| -5.4
| -6.4
| -7.1
| 0.733326
|
Cc1nnc(CNC(=O)NC[C@@]2(O)CCS(=O)(=O)C2)s1
|
CcnncCNC=O)NC[C@@]O)CCS=O)=O)C5))))))))))s5
|
[C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][S][Ring2][Ring1][Ring1]
|
[C@]18(O)CCS(=O)(=O)C1.Cc1nnc7s1.C34=O.C57.N35.N46.C68
| 0.199234
| 0.105324
| 0.058824
| 0.275932
| 0.001194
| 0.408754
| 0.02
| 0
| 0.011642
| 0
| 0.081622
| 0.060884
| 0.106934
| 0.651225
| 0.124778
| 0.000265
| 0.37252
| 0
| 0.085271
| 0.110236
| 0
| 0.002689
| -7.1
| -7.2
| -7.5
| -7
| -7.2
| 0.667305
|
COc1cnc(C(=O)N2C[C@H]3CN(C(=O)C(N)=O)C[C@@]3(C)C2)nc1
|
COccncC=O)NC[C@H]CNC=O)CN)=O)))C[C@@]5C)C8)))))))))nc6
|
[C][O][C][=C][N][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C@@][Ring1][#Branch2][Branch1][C][C][C][Ring1][=C][N][=C][Ring2][Ring1][=Branch1]
|
N14C[C@H]2CN5C[C@@]2(C)C1.c16cnc7nc1.C5(=O)C(N)=O.C47=O.CO6
| 0.161616
| 0.354943
| 0.07874
| 0.517033
| 0.00116
| 0.503586
| 0.04
| 0
| 0.000004
| 0
| 0.093959
| 0.087163
| 0.239316
| 0.719409
| 0.143076
| 0.000166
| 0.359072
| 0
| 0.10219
| 0.109489
| 0
| 0.081142
| -8
| -7.3
| -8
| -8
| -7.7
| 0.685671
|
O=C(N[C@@H]1CCn2ccnc2C1)N1CCO[C@H]([C@H]2CCCO2)C1
|
O=CN[C@@H]CCnccnc5C9))))))))))NCCO[C@H][C@H]CCCO5)))))C6
|
[O][=C][Branch1][#C][N][C@@H1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][N][C][C][O][C@H1][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O]
|
N14CCO[C@H]([C@H]2CCCO2)C1.[C@@H]15CCn2ccnc2C1.O=C34.N35
| 0.12945
| 0.082854
| 0.045113
| 0.522248
| 0.006474
| 0.243538
| 0.17
| 0
| 0
| 0.09
| 0.089888
| 0.072343
| 0.189588
| 0.200594
| 0.132682
| 0.003976
| 0.366952
| 0.000372
| 0.085106
| 0.054795
| 0
| 0.009052
| -8.5
| -6.8
| -8.7
| -7.6
| -8.1
| 0.874555
|
O=C(C1CC1)N1CCN(C(=O)[C@@H]2CCCc3nc[nH]c32)C1
|
O=CCCC3)))NCCNC=O)[C@@H]CCCcnc[nH]c59))))))))))C5
|
[O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring1][S]
|
C5(=O)[C@@H]1CCCc2nc[nH]c21.N14CCN5C1.O=C46.C16CC1
| 0.140351
| 0.108697
| 0.056452
| 0.52217
| 0.010127
| 0.259802
| 0.06
| 0
| 0.000005
| 0.01
| 0.085366
| 0.083048
| 0.177778
| 0.19289
| 0.142062
| 0.004526
| 0.366834
| 0.002482
| 0.098485
| 0.073529
| 0
| 0.075912
| -7.9
| -6.6
| -8
| -7.7
| -8.2
| 0.877575
|
COC/C(C)=C\C(=O)N1CCC(c2ccccc2C)CC1
|
COC/CC)=C\C=O)NCCCcccccc6C)))))))CC6
|
[C][O][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N]
|
N13CCC6CC1.c16ccccc1C.C4C=5C.C=5C3=O.CO4
| 0.31746
| 0.178853
| 0.101695
| 0.50684
| 0.010136
| 0.00136
| 0.01
| 0
| 0
| 0.02
| 0.120854
| 0.118507
| 0.30854
| 0.000746
| 0.142689
| 0.031338
| 0.343669
| 0
| 0.210084
| 0.141732
| 0
| 0.009258
| -8.1
| -6
| -8
| -8.5
| -8.4
| 0.795286
|
C#C[C@H](C)NC(=O)CCCc1ccc(CC(C)C)cc1
|
C#C[C@H]C)NC=O)CCCccccCCC)C)))cc6
|
[C][#C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2]
|
c14ccc5cc1.C2(=O)CCC4.C#C[C@@H]3C.C5C(C)C.N23
| 0.376068
| 0.007278
| 0.105263
| 0.507418
| 0.011557
| 0.00108
| 0
| 0
| 0
| 0
| 0.069775
| 0.081559
| 0.25831
| 0.000644
| 0.124778
| 0.028874
| 0.344543
| 0
| 0.129032
| 0.155738
| 0
| 0.009697
| -7
| -4.9
| -7.4
| -7.1
| -8.4
| 0.757118
|
Cc1cc(CN[C@H]2C[C@@H](CNC(=O)c3ccc(C)c(C)n3)C2)cs1
|
CcccCN[C@H]C[C@@H]CNC=O)ccccC)cC)n6)))))))))C4))))))cs5
|
[C][C][=C][C][Branch2][Ring1][S][C][N][C@H1][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring1][S][=C][S][Ring2][Ring1][#Branch1]
|
c18ccc(C)c(C)n1.Cc1cc%10cs1.[C@H]17C[C@@H]9C1.C48=O.C5%10.N57.C69.N46
| 0.307692
| 0.413197
| 0.131148
| 0.531578
| 0.004401
| 0.065679
| 0.02
| 0
| 0
| 0.01
| 0.090909
| 0.110782
| 0.231023
| 0.025632
| 0.336011
| 0.076513
| 0.381051
| 0.000007
| 0.160305
| 0.195313
| 0
| 0.007144
| -8.3
| -6.1
| -8.5
| -8
| -8.7
| 0.845437
|
N[C@@H]1NCN(C(=O)C(=O)Cc2c[nH]c3ccccc23)[C@@H]2NCN[C@H]12
|
N[C@@H]NCNC=O)C=O)Ccc[nH]cccccc96))))))))))))[C@@H]NCN[C@H]95
|
[N][C@@H1][N][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][N][C][N][C@H1][Ring2][Ring1][#Branch1][Ring1][Branch1]
|
N[C@@H]1NCN4[C@@H]2NCN[C@H]12.c15c[nH]c2ccccc12.C4(=O)C(=O)C5
| 0.283688
| 0.15908
| 0.111111
| 0.526815
| 0.093301
| 0.561642
| 0.02
| 0
| 0
| 0.03
| 0.053763
| 0.113666
| 0.148465
| 0.708331
| 0.319941
| 0.00014
| 0.373854
| 0
| 0.149254
| 0.115108
| 0
| 0.085303
| -9.2
| -9.7
| -8.9
| -9.6
| -9
| 0.45215
|
OC[C@@H]1c2ccccc2OCCN1C[C@H]1[C@H](c2ccccc2)C1(F)F
|
OC[C@@H]cccccc6OCCN%11C[C@H][C@H]cccccc6))))))C3F)F
|
[O][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Ring1][O][C][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Branch1][C][F][F]
|
OC[C@@H]1c2ccccc2OCCN13.[C@H]14[C@H]5C1(F)F.c15ccccc1.C34
| 0.291667
| 0.136366
| 0.153226
| 0.511708
| 0.028971
| 0.002722
| 0
| 0
| 0
| 0.02
| 0.057354
| 0.106648
| 0.267844
| 0.001237
| 0.259161
| 0.039206
| 0.351025
| 0
| 0.180451
| 0.136691
| 0
| 0.093098
| -9
| -7.6
| -9
| -8.9
| -8.7
| 0.921091
|
C[C@H](N[C@H]1CCN(C(=O)c2ccccn2)C1)c1ccccc1Cl
|
C[C@H]N[C@H]CCNC=O)cccccn6)))))))C5))))))cccccc6Cl
|
[C][C@H1][Branch2][Ring1][#Branch1][N][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
|
c17ccccc1Cl.[C@H]15CCN3C1.c16ccccn1.C[C@H]47.C36=O.N45
| 0.311111
| 0.426401
| 0.151261
| 0.51503
| 0.001968
| 0.020924
| 0
| 0
| 0
| 0.01
| 0.091954
| 0.112043
| 0.205859
| 0.009161
| 0.323788
| 0.053141
| 0.356046
| 0.000007
| 0.188976
| 0.109489
| 0
| 0.246559
| -8.3
| -7
| -8.9
| -8.1
| -8.5
| 0.93574
|
CCc1cnc(O)c(C(=O)N(C)CC(=O)N(C)C)c1
|
CCccncO)cC=O)NC)CC=O)NC)C))))))c6
|
[C][C][C][=C][N][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][P]
|
c16cnc(O)c5c1.C4C3=O.C25=O.N24C.N3(C)C.CC6
| 0.378378
| 0.0072
| 0.09009
| 0.518747
| 0.001187
| 0.317816
| 0
| 0
| 0.000213
| 0.01
| 0.06003
| 0.075238
| 0.156028
| 0.285322
| 0.127634
| 0.002658
| 0.361662
| 0.000143
| 0.134454
| 0.133333
| 0
| 0.047913
| -7.1
| -6.3
| -8
| -7.3
| -6.8
| 0.860512
|
CC(C)[C@@H](C)CC(=O)N[C@@H](C)CCNC(=O)c1nccc2occc12
|
CCC)[C@@H]C)CC=O)N[C@@H]C)CCNC=O)cncccoccc95
|
[C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][O][C][=C][C][Ring1][=Branch2][=Ring1][Branch1]
|
c17nccc2occc12.CC(C)[C@@H](C)CC3=O.[C@H]5(C)CC6.C47=O.N35.N46
| 0.25
| 0.150786
| 0.102362
| 0.537427
| 0.001271
| 0.515437
| 0.03
| 0
| 0
| 0
| 0.059214
| 0.086746
| 0.184848
| 0.305462
| 0.371768
| 0.093394
| 0.389889
| 0.000149
| 0.115942
| 0.131387
| 0
| 0.000574
| -8.5
| -6
| -7.8
| -7.4
| -7.5
| 0.769663
|
CC(C)COCCC(=O)NCC[C@H](C)NC(=O)c1cnccn1
|
CCC)COCCC=O)NCC[C@H]C)NC=O)ccnccn6
|
[C][C][Branch1][C][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1]
|
c18cnccn1.C5CC2=O.C6C[C@@H]7C.CC(C)C4.C38=O.O45.N26.N37
| 0.196491
| 0.007446
| 0.062992
| 0.526097
| 0.002329
| 0.502205
| 0.02
| 0
| 0
| 0.03
| 0.062598
| 0.056931
| 0.201511
| 0.658077
| 0.144294
| 0.008918
| 0.372768
| 0.000723
| 0.07971
| 0.086957
| 0
| 0.001638
| -6.6
| -6.1
| -6.5
| -6.4
| -6.5
| 0.630664
|
CCn1cc(C(=O)NCCN(C)CC(=O)NC2CC2)nn1
|
CCnccC=O)NCCNC)CC=O)NCCC3)))))))))))nn5
|
[C][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][=N][Ring2][Ring1][Ring1]
|
n1%10cc9nn1.C7C4=O.C39=O.C5C6.N67C.C18CC1.CC%10.N35.N48
| 0.143369
| 0.134894
| 0.057377
| 0.522153
| 0.009366
| 0.468666
| 0.01
| 0
| 0
| 0.01
| 0.094132
| 0.067948
| 0.137699
| 0.639852
| 0.152892
| 0.000317
| 0.366808
| 0
| 0.1
| 0.082707
| 0
| 0.009875
| -6.2
| -5.5
| -6.4
| -5.7
| -6.8
| 0.657237
|
CO[C@H]1C[C@H](NC(=O)C(=O)NCCc2nccs2)C1(C)C
|
CO[C@H]C[C@H]NC=O)C=O)NCCcnccs5)))))))))))C4C)C
|
[C][O][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][P][Branch1][C][C][C]
|
[C@H]15C[C@H]7C1(C)C.C3(=O)C4=O.c18nccs1.C6C8.CO5.N37.N46
| 0.227273
| 0.139633
| 0.057377
| 0.511959
| 0.001214
| 0.390589
| 0.01
| 0
| 0.000002
| 0.01
| 0.1066
| 0.065836
| 0.154104
| 0.435743
| 0.143325
| 0.003875
| 0.351405
| 0.000867
| 0.091603
| 0.125
| 0
| 0.039763
| -6.9
| -6
| -5.4
| -6.5
| -7.2
| 0.785784
|
CC(=O)N(C)CC(=O)NC[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2C(N)=O)C1
|
CC=O)NC)CC=O)NC[C@@H]CCCNC=O)[C@H]C[C@H]3CN)=O))))))C6
|
[C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][N][=O][C][Ring1][=C]
|
[C@@H]1%10CCCN5C1.C6C4=O.[C@H]18C[C@H]19.CC3=O.N36C.C58=O.C9(N)=O.N47.C7%10
| 0.118812
| 0.11177
| 0.038168
| 0.508525
| 0.001033
| 0.523312
| 0.01
| 0
| 0
| 0.01
| 0.105234
| 0.060093
| 0.160242
| 0.601291
| 0.008905
| 0.000193
| 0.346216
| 0
| 0.102941
| 0.06338
| 0
| 0.000907
| -7.7
| -5.8
| -8
| -7.4
| -8
| 0.64259
|
CCS(=O)(=O)c1ccc(O)c(Nc2cccc3c2CN(C)C3=O)c1
|
CCS=O)=O)ccccO)cNcccccc6CNC)C5=O)))))))))))c6
|
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][Ring1]
|
CCS(=O)(=O)c1ccc(O)c4c1.c15cccc2c1CN(C)C2=O.N45
| 0.407843
| 0.391441
| 0.234234
| 0.291617
| 0.002502
| 0.573128
| 0.04
| 0
| 0.000005
| 0
| 0.054436
| 0.178229
| 0.140944
| 0.445853
| 0.295468
| 0.049434
| 0.396221
| 0.065076
| 0.279661
| 0.19685
| 0
| 0.276424
| -8.4
| -7.1
| -9.9
| -8.4
| -9.2
| 0.830885
|
Cn1cc(CCC(=O)N2C[C@H](O)[C@H](NC(=O)Cn3ncnn3)C2)cn1
|
CnccCCC=O)NC[C@H]O)[C@H]NC=O)Cnncnn5))))))))C5))))))))cn5
|
[C][N][C][=C][Branch2][Ring1][S][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][Ring1][#C][C][=N][Ring2][Ring1][Branch2]
|
N14C[C@@H]6[C@@H](O)C1.Cn1cc8cn1.C8CC4=O.n17ncnn1.C5(=O)C7.N56
| 0.183007
| 0.33583
| 0.067669
| 0.529806
| 0.007664
| 0.49666
| 0.04
| 0
| 0
| 0.07
| 0.074501
| 0.08888
| 0.154294
| 0.6756
| 0.368782
| 0.000013
| 0.378374
| 0
| 0.098592
| 0.097902
| 0
| 0.013808
| -8.5
| -6.7
| -8
| -7.5
| -7.4
| 0.601477
|
CCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)ncn3C)nc1
|
CCOC=O)ccccC=O)Ncccccc6)ncn5C)))))))))))nc6
|
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][N][=C][Ring2][Ring1][Ring1]
|
c17ccc2c(c1)ncn2C.c19ccc8nc1.C49=O.C58=O.CC6.O46.N57
| 0.236111
| 0.478345
| 0.188034
| 0.566811
| 0.000103
| 0.515235
| 0.01
| 0
| 0.000069
| 0
| 0.030091
| 0.128913
| 0.08908
| 0.482914
| 0.132682
| 0.040047
| 0.434292
| 0.138596
| 0.186047
| 0.140741
| 0
| 0.359379
| -8.5
| -6.2
| -6.3
| -7.4
| -8.1
| 0.744779
|
CO[C@H](C1CC1)[C@H](C)NC(=O)N(C)[C@@H](C)c1cccnc1
|
CO[C@H]CCC3)))[C@H]C)NC=O)NC)[C@@H]C)ccccnc6
|
[C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
|
c18cccnc1.[C@@H]47[C@@H]5C.C17CC1.C23=O.N36C.[C@@H]68C.CO4.N25
| 0.305221
| 0.135464
| 0.07563
| 0.51764
| 0.001377
| 0.061216
| 0.07
| 0
| 0
| 0.01
| 0.130931
| 0.077615
| 0.171617
| 0.038964
| 0.139045
| 0.031374
| 0.359989
| 0.001267
| 0.11811
| 0.117188
| 0
| 0.007388
| -6.5
| -5.4
| -7.2
| -6.9
| -6.9
| 0.876225
|
CCN(CCCNC(=O)[C@@H](CN)OC)S(C)(=O)=O
|
CCNCCCNC=O)[C@@H]CN))OC))))))))SC)=O)=O
|
[C][C][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][N][O][C][S][Branch1][C][C][=Branch1][C][=O][=O]
|
C1(=O)[C@H]2CN.C4CC5.S6(C)(=O)=O.N346.CC3.N15.O2C
| 0.18107
| 0.000048
| 0.063063
| 0.511665
| 0.000456
| 0.387287
| 0.05
| 0
| 0.000001
| 0
| 0.055556
| 0.041158
| 0.119241
| 0.641332
| 0.00699
| 0.000112
| 0.35096
| 0
| 0.090909
| 0.064
| 0
| 0.000697
| -5.1
| -5.3
| -6
| -5.2
| -5.9
| 0.514085
|
CN(C(=O)[C@H]1CNC(=O)N1)[C@H]1CN(C(=O)Cc2cccnc2)C[C@@H]1O
|
CNC=O)[C@H]CNC=O)N5))))))[C@H]CNC=O)Cccccnc6))))))))C[C@@H]5O
|
[C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Ring1][=C][O]
|
[C@H]15CN4C[C@@H]1O.[C@H]16CNC(=O)N1.c17cccnc1.C4(=O)C7.CN35.C36=O
| 0.263889
| 0.373544
| 0.093023
| 0.514776
| 0.003646
| 0.562243
| 0.05
| 0
| 0
| 0.09
| 0.099387
| 0.103036
| 0.188406
| 0.692212
| 0.136213
| 0.000053
| 0.355662
| 0
| 0.131387
| 0.130435
| 0
| 0.055111
| -9.4
| -7.5
| -5.9
| -7.8
| -8.1
| 0.6028
|
COc1ccc(F)c(CNC(=O)c2ccnc(C3CC3)c2)c1
|
COccccF)cCNC=O)cccncCCC3)))c6)))))))))c6
|
[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2]
|
c15ccc(F)c8c1.c17ccnc9c1.C47=O.C19CC1.CO5.C68.N46
| 0.251852
| 0.397911
| 0.166667
| 0.54695
| 0.001209
| 0.045977
| 0.03
| 0
| 0.000075
| 0.02
| 0.076696
| 0.110974
| 0.20915
| 0.02291
| 0.314918
| 0.055225
| 0.40428
| 0.000385
| 0.15748
| 0.165354
| 0
| 0.357601
| -8.1
| -7.5
| -8.5
| -8
| -8.6
| 0.923109
|
C[C@H](O)CN(C(=O)C(=O)N[C@H](C)CN1CCOCC1)[C@@H](C)CO
|
C[C@H]O)CNC=O)C=O)N[C@H]C)CNCCOCC6)))))))))))[C@@H]C)CO
|
[C][C@H1][Branch1][C][O][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][O]
|
N16CCOCC1.C2(=O)C3=O.C[C@H](O)C4.[C@@H]5(C)C6.[C@H]7(C)CO.N247.N35
| 0.200717
| 0.00563
| 0.031008
| 0.508042
| 0.002097
| 0.502101
| 0
| 0
| 0
| 0
| 0.10143
| 0.062779
| 0.161709
| 0.652289
| 0.008154
| 0.000064
| 0.345486
| 0
| 0.122137
| 0.080292
| 0
| 0.000012
| -6.2
| -5
| -6.4
| -6.1
| -6.3
| 0.486438
|
C[C@@H]1C[C@@H](C)CCN(S(=O)(=O)CCCCF)C1
|
C[C@@H]C[C@@H]C)CCNS=O)=O)CCCCF))))))C7
|
[C][C@@H1][C][C@@H1][Branch1][C][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][F][C][Ring1][S]
|
C[C@@H]1C[C@@H](C)CCN2C1.S2(=O)(=O)CCCCF
| 0.146341
| 0.005146
| 0.073394
| 0.502505
| 0.001009
| 0.004451
| 0.01
| 0
| 0
| 0
| 0.150809
| 0.079297
| 0.112676
| 0.003374
| 0.00729
| 0.016227
| 0.337118
| 0.000011
| 0.12931
| 0.073171
| 0
| 0.001324
| -6.1
| -5.3
| -6.7
| -6
| -6.9
| 0.715984
|
COC[C@H](CNS(=O)(=O)c1ccc(CNC(C)=O)s1)OC
|
COC[C@H]CNS=O)=O)ccccCNCC)=O))))s5))))))))OC
|
[C][O][C][C@H1][Branch2][Ring1][#Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][S][Ring1][#Branch2][O][C]
|
S7(=O)(=O)c1ccc8s1.C3[C@@H]4C5.C2(C)=O.CO3.N57.C68.N26.O4C
| 0.212121
| 0.007445
| 0.103448
| 0.523739
| 0.000572
| 0.422326
| 0
| 0
| 0.00002
| 0.01
| 0.054874
| 0.078316
| 0.14262
| 0.666877
| 0.128919
| 0.002223
| 0.369205
| 0.000003
| 0.136
| 0.117188
| 0
| 0.011525
| -6.4
| -5.2
| -6.7
| -5.9
| -6.8
| 0.677442
|
Cc1cc(C)nc(N[C@H](CO)CNC(=O)C[C@H]2CCNC2=O)n1
|
CcccC)ncN[C@H]CO))CNC=O)C[C@H]CCNC5=O))))))))))))n6
|
[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C@H1][C][C][N][C][Ring1][Branch1][=O][=N][Ring2][Ring1][=Branch1]
|
Cc1cc(C)nc6n1.[C@H]17CCNC1=O.[C@H]4(C5)CO.C3(=O)C7.N46.N35
| 0.212766
| 0.136213
| 0.08871
| 0.521027
| 0.001608
| 0.510255
| 0.07
| 0
| 0
| 0.05
| 0.100419
| 0.096725
| 0.144393
| 0.69167
| 0.134894
| 0.000547
| 0.365108
| 0
| 0.103704
| 0.153846
| 0
| 0.014766
| -7.9
| -8
| -8.6
| -7.9
| -7.5
| 0.538358
|
CNC(=O)CN1C[C@@H](CNC(=O)c2nc3ncccn3n2)[C@H](O)C1
|
CNC=O)CNC[C@@H]CNC=O)cncncccn6n9))))))))))))[C@H]O)C5
|
[C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1]
|
c18nc2ncccn2n1.N16C[C@@H]9[C@H](O)C1.C4(=O)C6.C58=O.CN4.C79.N57
| 0.204082
| 0.35218
| 0.085938
| 0.528047
| 0.008154
| 0.532547
| 0.02
| 0
| 0.000003
| 0
| 0.076985
| 0.090533
| 0.151786
| 0.724041
| 0.360668
| 0.00002
| 0.375715
| 0
| 0.116788
| 0.1
| 0
| 0.035268
| -7.9
| -7.8
| -8.2
| -7.5
| -7.4
| 0.57188
|
Cc1cncn1CC(=O)N1CC[C@@H](N[C@@H]2CCN(C)C2=O)C1
|
Cccncn5CC=O)NCC[C@@H]N[C@@H]CCNC)C5=O)))))))C5
|
[C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][N][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][=N]
|
[C@@H]15CCN(C)C1=O.Cc1cncn16.N13CC[C@@H]4C1.C6C3=O.N45
| 0.184397
| 0.321208
| 0.081301
| 0.515026
| 0.006871
| 0.276948
| 0.06
| 0
| 0
| 0.02
| 0.116405
| 0.115385
| 0.208437
| 0.222254
| 0.145544
| 0.000569
| 0.356039
| 0
| 0.139535
| 0.104478
| 0
| 0.016813
| -7.6
| -6.4
| -7.8
| -7.3
| -7.3
| 0.822575
|
CCC[C@H](CC)C(=O)NC[C@H](NC(=O)c1ccncc1C)C(C)(C)C
|
CCC[C@H]CC))C=O)NC[C@H]NC=O)cccncc6C)))))))))CC)C)C
|
[C][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C]
|
CCC[C@H](CC)C2=O.C4[C@H]5C(C)(C)C.c16ccncc1C.C36=O.N24.N35
| 0.255319
| 0.007568
| 0.095238
| 0.524645
| 0.003503
| 0.308528
| 0.04
| 0
| 0
| 0
| 0.048877
| 0.073475
| 0.221736
| 0.112415
| 0.151454
| 0.110835
| 0.370575
| 0
| 0.093525
| 0.108696
| 0
| 0
| -6.8
| -6.2
| -5.8
| -7.3
| -7.5
| 0.756156
|
CC/C=C/CCN[C@@H]1C[C@@H](C)N(C(=O)c2ccsc2)C1
|
CC/C=C/CCN[C@@H]C[C@@H]C)NC=O)cccsc5))))))C5
|
[C][C][/C][=C][/C][C][N][C@@H1][C][C@@H1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N]
|
[C@@H]15C[C@@H](C)N3C1.c16ccsc1.C=7CC4.CCC=7.C36=O.N45
| 0.285714
| 0.13061
| 0.066667
| 0.508552
| 0.01312
| 0.002131
| 0.01
| 0
| 0
| 0.05
| 0.095331
| 0.079153
| 0.256983
| 0.001157
| 0.139045
| 0.033498
| 0.346256
| 0
| 0.126984
| 0.108527
| 0
| 0.015364
| -6.9
| -5.3
| -7.4
| -6.4
| -7.1
| 0.644329
|
C[C@H](N)c1cn(CC2CCN(C(=O)C(C)(C)C)CC2)nn1
|
C[C@H]N)ccnCCCCNC=O)CC)C)C)))CC6)))))))nn5
|
[C][C@H1][Branch1][C][N][C][=C][N][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][N][=N][Ring2][Ring1][C]
|
C16CCN3CC1.c15cn4nn1.C3(=O)C(C)(C)C.C[C@@H]5N.C46
| 0.194757
| 0.110014
| 0.066667
| 0.522928
| 0.00708
| 0.390979
| 0.06
| 0
| 0
| 0.06
| 0.138918
| 0.081318
| 0.153333
| 0.317135
| 0.143969
| 0.012978
| 0.36798
| 0.007233
| 0.11811
| 0.083333
| 0
| 0.000402
| -7.6
| -7.2
| -8
| -7.4
| -7.8
| 0.917652
|
C[C@@H](CNC(=O)CCNS(=O)(=O)c1cccs1)N1CCCC1
|
C[C@@H]CNC=O)CCNS=O)=O)ccccs5))))))))))))NCCCC5
|
[C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1]
|
S6(=O)(=O)c1cccs1.C2(=O)CC5.N13CCCC1.C[C@H]3C4.N24.N56
| 0.200717
| 0.123116
| 0.099174
| 0.51704
| 0.05413
| 0.396297
| 0
| 0
| 0
| 0
| 0.070588
| 0.099199
| 0.143089
| 0.402646
| 0.150186
| 0.006323
| 0.359082
| 0.003438
| 0.176
| 0.096296
| 0
| 0.011914
| -6.8
| -5.8
| -6.7
| -6.8
| -6.4
| 0.737204
|
O=C(Cn1cccn1)N1CCC[C@@H]2[C@@H]1CCN2Cc1cscn1
|
O=CCncccn5))))))NCCC[C@@H][C@@H]6CCN5Cccscn5
|
[O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][C@@H1][C@@H1][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][C][=C][S][C][=N][Ring1][Branch1]
|
N13CCC[C@@H]2[C@@H]1CCN24.n15cccn1.c16cscn1.O=C3C5.C46
| 0.219931
| 0.110502
| 0.069231
| 0.517209
| 0.030718
| 0.07013
| 0.03
| 0
| 0
| 0.01
| 0.077778
| 0.090533
| 0.21485
| 0.051091
| 0.385695
| 0.010216
| 0.359338
| 0.007568
| 0.141791
| 0.084507
| 0
| 0.07633
| -7.5
| -6.7
| -7.5
| -6.9
| -7.5
| 0.853962
|
Cc1ccc(-c2cccc3cc([C@H]4CNCCO4)cn23)c(CO)c1
|
Ccccc-ccccccc[C@H]CNCCO6))))))cn95)))))))))cCO))c6
|
[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][C][Branch1][=Branch2][C@H1][C][N][C][C][O][Ring1][=Branch1][=C][N][Ring1][#C][Ring1][O][C][Branch1][Ring1][C][O][=C][Ring2][Ring1][#Branch1]
|
c17cccc2cc6cn12.Cc1ccc7c5c1.[C@H]16CNCCO1.C5O
| 0.389513
| 0.137419
| 0.215517
| 0.535047
| 0.050741
| 0.026065
| 0.14
| 0
| 0
| 0.03
| 0.064516
| 0.133774
| 0.228228
| 0.01151
| 0.090225
| 0.045066
| 0.386293
| 0.000019
| 0.20155
| 0.172932
| 0
| 0.083687
| -9
| -6.9
| -9.7
| -8.7
| -9.1
| 0.778886
|
C[C@H](C#N)C(=O)NCC1CCN(C(=O)c2cc3occc3s2)CC1
|
C[C@H]C#N))C=O)NCCCCNC=O)cccoccc5s8)))))))))CC6
|
[C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][S][Ring1][Branch2][C][C][Ring1][S]
|
c17cc2occc2s1.C18CCN5CC1.C[C@H](C#N)C4=O.C57=O.N46.C68
| 0.219931
| 0.35218
| 0.094488
| 0.518254
| 0.001866
| 0.558482
| 0.03
| 0
| 0.000001
| 0.01
| 0.09588
| 0.100969
| 0.190476
| 0.412646
| 0.397911
| 0.05814
| 0.360916
| 0.0448
| 0.150376
| 0.115942
| 0
| 0.232193
| -8.2
| -6.6
| -8.3
| -8
| -7.9
| 0.922697
|
CC(C)CC(=O)NC1CCC(NC(=O)c2conc2C2CC2)CC1
|
CCC)CC=O)NCCCCNC=O)cconc5CCC3))))))))))CC6
|
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][P]
|
C15CCC6CC1.CC(C)CC3=O.c17conc18.C47=O.C18CC1.N35.N46
| 0.206186
| 0.315018
| 0.053435
| 0.518527
| 0.012954
| 0.480913
| 0.02
| 0
| 0
| 0
| 0.12729
| 0.068818
| 0.179845
| 0.335106
| 0.160209
| 0.061376
| 0.36133
| 0.001625
| 0.085714
| 0.085106
| 0
| 0.0005
| -8.2
| -5.9
| -8.5
| -7
| -8.1
| 0.838185
|
C[C@H]1C[C@@H](NCCn2cc(Cl)cn2)CCN1C(=O)c1ccnnc1
|
C[C@H]C[C@@H]NCCnccCl)cn5))))))))CCN6C=O)cccnnc6
|
[C][C@H1][C][C@@H1][Branch1][=C][N][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1]
|
C[C@H]1C[C@@H]5CCN13.n17cc(Cl)cn1.c16ccnnc1.C4C7.C36=O.N45
| 0.266667
| 0.350823
| 0.09375
| 0.529252
| 0.019974
| 0.405279
| 0.01
| 0
| 0
| 0.01
| 0.094809
| 0.097457
| 0.237751
| 0.317485
| 0.34641
| 0.014745
| 0.377536
| 0.101661
| 0.140741
| 0.099291
| 0
| 0.05783
| -8.3
| -6.4
| -5.7
| -8.1
| -7.8
| 0.887996
|
CC(C)(CCN1CCC(F)(F)[C@H]1C(=O)O)C(F)(F)F
|
CCC)CCNCCCF)F)[C@H]5C=O)O)))))))))CF)F)F
|
[C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F]
|
CC(C)(CC2)C(F)(F)F.N12CCC(F)(F)[C@H]13.C3(=O)O
| 0.142857
| 0.004789
| 0.091743
| 0.507059
| 0.019953
| 0.007531
| 0
| 0.000001
| 0.014264
| 0
| 0.098984
| 0.045785
| 0.140351
| 0.004975
| 0.006688
| 0.00303
| 0.344
| 0.000046
| 0.081301
| 0.089431
| 0
| 0.005202
| -6.4
| -5.5
| -7.5
| -6.3
| -6.6
| 0.80902
|
CC(C)C(=O)NCCCN[C@@H](C)c1csc(Cl)c1
|
CCC)C=O)NCCCN[C@@H]C)ccscCl)c5
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C@@H1][Branch1][C][C][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1]
|
c16csc(Cl)c1.CC(C)C2=O.C3CC4.[C@@H]56C.N23.N45
| 0.337778
| 0.006733
| 0.061947
| 0.520826
| 0.004562
| 0.008708
| 0.01
| 0
| 0.000014
| 0.01
| 0.07555
| 0.05675
| 0.154863
| 0.004818
| 0.128229
| 0.037757
| 0.364804
| 0.000002
| 0.098361
| 0.08871
| 0
| 0.020891
| -6.1
| -5.5
| -6.9
| -6.3
| -6.4
| 0.756591
|
O=C(CNC(=O)C1CC1)NCCN1CCCOCC1
|
O=CCNC=O)CCC3))))))NCCNCCCOCC7
|
[O][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][C][N][C][C][C][O][C][C][Ring1][#Branch1]
|
N16CCCOCC1.O=C2C4.C37=O.C17CC1.C5C6.N34.N25
| 0.101449
| 0.105758
| 0.02459
| 0.505239
| 0.002719
| 0.257678
| 0
| 0
| 0
| 0
| 0.077922
| 0.057298
| 0.125112
| 0.225736
| 0.007994
| 0.000342
| 0.34125
| 0
| 0.112
| 0.060606
| 0
| 0.005376
| -6.8
| -5.4
| -6.8
| -6.3
| -6.5
| 0.672169
|
COc1ncc(-c2cnc3c(c2)CN(C)C3=O)cc1C(F)(F)F
|
COcncc-ccnccc6)CNC)C5=O)))))))))cc6CF)F)F
|
[C][O][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F]
|
c16cnc2c(c1)CN(C)C2=O.c14ncc6cc15.C5(F)(F)F.CO4
| 0.249084
| 0.34641
| 0.218182
| 0.546093
| 0.002637
| 0.068436
| 0.1
| 0.000001
| 0.023518
| 0.08
| 0.048494
| 0.120913
| 0.135095
| 0.040559
| 0.216506
| 0.025387
| 0.402985
| 0.004304
| 0.129771
| 0.128788
| 0
| 0.034271
| -8.8
| -7
| -8.7
| -8.7
| -9.6
| 0.852639
|
CN(C(=O)c1ccc(O)nc1)[C@@H]1CCN(C(=O)c2cnn(C)c2)C1
|
CNC=O)ccccO)nc6)))))))[C@@H]CCNC=O)ccnnC)c5))))))C5
|
[C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][=N]
|
c16ccc(O)nc1.[C@@H]15CCN4C1.c17cnn(C)c1.CN35.C36=O.C47=O
| 0.307692
| 0.377964
| 0.121951
| 0.536234
| 0.001257
| 0.582333
| 0.03
| 0
| 0.000002
| 0.06
| 0.096976
| 0.118125
| 0.200456
| 0.65695
| 0.349215
| 0.003229
| 0.388087
| 0.00007
| 0.178295
| 0.133333
| 0
| 0.172956
| -8.6
| -6.7
| -8.5
| -7.7
| -7.7
| 0.885617
|
CCC1(CC)CN(C(=O)c2ccc(NC(=O)C3CC3)s2)C1
|
CCCCC))CNC=O)ccccNC=O)CCC3)))))s5))))))C4
|
[C][C][C][Branch1][Ring1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][O][C][Ring2][Ring1][Ring1]
|
C19%10CN4C1.c17ccc6s1.C47=O.C58=O.C18CC1.CC9.C%10C.N56
| 0.229885
| 0.393919
| 0.084746
| 0.511063
| 0.000846
| 0.034474
| 0
| 0
| 0
| 0
| 0.116169
| 0.099146
| 0.210708
| 0.013921
| 0.162976
| 0.060377
| 0.35005
| 0.000009
| 0.145161
| 0.134921
| 0
| 0.059514
| -7.4
| -6.3
| -7.8
| -6.7
| -7.9
| 0.906562
|
C[C@H](C[C@H](C)NC(=O)C1CCC1)NCCN1C(=O)CNC1=O
|
C[C@H]C[C@H]C)NC=O)CCCC4))))))))NCCNC=O)CNC5=O
|
[C][C@H1][Branch1][P][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][N][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O]
|
N17C(=O)CNC1=O.C[C@@H]3C[C@@H]4C.C16CCC1.C26=O.C5C7.N24.N35
| 0.172043
| 0.119115
| 0.048
| 0.514125
| 0.000779
| 0.468189
| 0.03
| 0
| 0
| 0.01
| 0.133609
| 0.091557
| 0.158025
| 0.551351
| 0.008452
| 0.001845
| 0.354678
| 0
| 0.10687
| 0.106061
| 0
| 0.001069
| -6.9
| -6
| -7.3
| -7.5
| -7
| 0.559108
|
Cn1ccc(CN2CC[C@](C)(NC(=O)c3ccsc3)C2)cc1=O
|
CncccCNCC[C@]C)NC=O)cccsc5)))))))C5))))))cc6=O
|
[C][N][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C@][Branch1][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C][=C][C][Ring2][Ring1][Branch1][=O]
|
Cn1ccc8cc1=O.N15CC[C@@]6(C)C1.c17ccsc1.C47=O.C58.N46
| 0.278388
| 0.356348
| 0.133333
| 0.52485
| 0.016324
| 0.067259
| 0.03
| 0
| 0
| 0.01
| 0.086287
| 0.128664
| 0.210526
| 0.051081
| 0.311086
| 0.013589
| 0.370884
| 0.011026
| 0.209677
| 0.170543
| 0
| 0.136007
| -8.6
| -6.9
| -8.2
| -7.6
| -7.4
| 0.930034
|
O=C(CCn1ccnc1)NC[C@@H]1CCC[C@H]1NC(=O)c1ccns1
|
O=CCCnccnc5)))))))NC[C@@H]CCC[C@H]5NC=O)cccns5
|
[O][=C][Branch1][#Branch2][C][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1]
|
[C@@H]18CCC[C@H]15.O=C2CC7.n17ccnc1.c16ccns1.C36=O.N24.C48.N35
| 0.2
| 0.349482
| 0.084615
| 0.531187
| 0.002669
| 0.546104
| 0.05
| 0
| 0
| 0.01
| 0.076087
| 0.08397
| 0.170862
| 0.609461
| 0.394636
| 0.013049
| 0.38046
| 0.033079
| 0.123188
| 0.098592
| 0
| 0.0679
| -7.9
| -6.8
| -7.5
| -7.2
| -7.6
| 0.79318
|
COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)c1cc(C)cc(C)c1
|
COC=O)CNC=O)[C@@H]CCCN5C=O)cccC)ccC)c6
|
[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2]
|
c17cc(C)cc(C)c1.[C@@H]16CCCN14.C2(=O)C5.C36=O.C47=O.CO2.N35
| 0.284644
| 0.15454
| 0.107438
| 0.513219
| 0.000218
| 0.391569
| 0
| 0
| 0
| 0
| 0.10777
| 0.100409
| 0.218009
| 0.329807
| 0.167459
| 0.009001
| 0.353308
| 0.01105
| 0.138462
| 0.137405
| 0
| 0.052415
| -8.1
| -6.7
| -8.7
| -7.3
| -7.2
| 0.846451
|
CO[C@@H](C)CN1CC[C@@H]2CN(C(=O)CCN3CCOCC3)[C@@H]2C1
|
CO[C@@H]C)CNCC[C@@H]CNC=O)CCNCCOCC6)))))))))[C@@H]4C8
|
[C][O][C@@H1][Branch1][C][C][C][N][C][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Ring1][=C][C][Ring2][Ring1][C]
|
N16CC[C@@H]2CN4[C@@H]2C1.N17CCOCC1.C4(=O)CC7.[C@H]5(C)C6.CO5
| 0.10356
| 0.288675
| 0.022388
| 0.508484
| 0.010881
| 0.017395
| 0.02
| 0
| 0
| 0
| 0.10401
| 0.071839
| 0.197295
| 0.015072
| 0.008011
| 0.001006
| 0.346154
| 0
| 0.126866
| 0.070423
| 0
| 0.000001
| -7
| -6
| -7
| -7.1
| -7
| 0.701723
|
CC/C=C(\C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](NCCCOC)C1
|
CC/C=C\C)C=O)NC[C@@H]CF)F)F))[C@H]NCCCOC))))))C5
|
[C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@H1][Branch1][#Branch1][N][C][C][C][O][C][C][Ring1][#C]
|
N12C[C@@H]5[C@H]7C1.C=6(C)C2=O.C7(F)(F)F.C4CC3.CCC=6.N45.O3C
| 0.173913
| 0.006688
| 0.083333
| 0.509729
| 0.004182
| 0.009865
| 0.01
| 0
| 0
| 0.01
| 0.08642
| 0.052825
| 0.216216
| 0.006874
| 0.007343
| 0.01153
| 0.348035
| 0.000078
| 0.074627
| 0.074074
| 0
| 0.003108
| -6.2
| -5.8
| -6.8
| -6.6
| -6.3
| 0.577817
|
CN(C)C(=O)O[C@@H]1CCN(C(=O)[C@H]2COc3ccccc32)C1
|
CNC)C=O)O[C@@H]CCNC=O)[C@H]COcccccc69))))))))))C5
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][S]
|
C6(=O)[C@H]1COc2ccccc21.[C@@H]17CCN6C1.CN5C.C45=O.O47
| 0.306513
| 0.456832
| 0.099174
| 0.511113
| 0.000313
| 0.117107
| 0.01
| 0
| 0.000001
| 0
| 0.102854
| 0.122315
| 0.251889
| 0.086113
| 0.140832
| 0.00974
| 0.350126
| 0.012766
| 0.204918
| 0.129771
| 0
| 0.118722
| -8.8
| -7
| -9
| -8.6
| -8
| 0.829831
|
N[C@H]1CCC[C@@H](Nc2ccc(N3CCNCC3)cn2)C1
|
N[C@H]CCC[C@@H]NccccNCCNCC6))))))cn6)))))))C6
|
[N][C@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=N][Ring1][N][C][Ring2][Ring1][Ring1]
|
N[C@H]1CCC[C@@H]6C1.c14ccc5cn1.N15CCNCC1.N46
| 0.260536
| 0.281718
| 0.101695
| 0.523583
| 0.060537
| 0.212158
| 0.19
| 0
| 0
| 0.04
| 0.08554
| 0.088041
| 0.224029
| 0.164927
| 0.122626
| 0.006635
| 0.36897
| 0.002954
| 0.107692
| 0.08209
| 0
| 0.003136
| -7.6
| -6.9
| -7.8
| -8.1
| -8.5
| 0.772665
|
O=C(N[C@H]1CC(=O)N(C2CC2)C1)N[C@H]1COC[C@H]1O
|
O=CN[C@H]CC=O)NCCC3)))C5))))))N[C@H]COC[C@H]5O
|
[O][=C][Branch2][Ring1][Ring1][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][N][C@H1][C][O][C][C@H1][Ring1][Branch1][O]
|
[C@H]15CC(=O)N7C1.[C@H]16COC[C@H]1O.O=C34.C17CC1.N35.N46
| 0.134831
| 0.219971
| 0.033333
| 0.506375
| 0.00124
| 0.483801
| 0.04
| 0
| 0.000274
| 0.02
| 0.138206
| 0.065179
| 0.121212
| 0.553347
| 0.007301
| 0.000132
| 0.342967
| 0
| 0.061538
| 0.069231
| 0
| 0.010873
| -7.4
| -6.1
| -7.7
| -7.2
| -6.4
| 0.600583
|
Cc1nnsc1CNCC1CCN(C(=O)C[C@H]2CC=CCC2)CC1
|
Ccnnsc5CNCCCCNC=O)C[C@H]CC=CCC6))))))))CC6
|
[C][C][N][=N][S][C][=Ring1][Branch1][C][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][#C]
|
C17CCN3CC1.Cc1nnsc16.[C@H]18CC=CCC1.C3(=O)C8.C46.N45.C57
| 0.184818
| 0.311472
| 0.068182
| 0.516012
| 0.012353
| 0.104077
| 0.01
| 0
| 0
| 0
| 0.087912
| 0.080312
| 0.186857
| 0.044678
| 0.140731
| 0.052933
| 0.357529
| 0.000078
| 0.115108
| 0.090909
| 0
| 0.00014
| -8.2
| -7.2
| -6.2
| -8.1
| -8.8
| 0.803233
|
Cc1cccc(O)c1C(=O)N[C@@H](C)c1ccc(-c2nn[nH]n2)cc1
|
CcccccO)c6C=O)N[C@@H]C)cccc-cnn[nH]n5)))))cc6
|
[C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O]
|
Cc1cccc(O)c15.c16ccc7cc1.c17nn[nH]n1.C35=O.[C@@H]46C.N34
| 0.322344
| 0.4
| 0.230088
| 0.543599
| 0.000693
| 0.532265
| 0.19
| 0
| 0.000016
| 0
| 0.048348
| 0.107383
| 0.125456
| 0.577878
| 0.096795
| 0.039924
| 0.399217
| 0.006493
| 0.159091
| 0.157895
| 0
| 0.322508
| -10.2
| -8.4
| -9.5
| -9
| -9.5
| 0.683627
|
CC(=O)Nc1ccc(O)c(C(=O)N2CCCC[C@@H]2CC(C)C)c1
|
CC=O)NccccO)cC=O)NCCCC[C@@H]6CCC)C))))))))))c6
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1]
|
c15ccc(O)c6c1.N14CCCC[C@@H]17.C7C(C)C.CC3=O.C46=O.N35
| 0.401606
| 0.145777
| 0.107438
| 0.518588
| 0.000492
| 0.316411
| 0.01
| 0
| 0
| 0
| 0.13525
| 0.110494
| 0.274415
| 0.108319
| 0.171836
| 0.110611
| 0.361423
| 0.000037
| 0.165354
| 0.146154
| 0
| 0.002637
| -7.9
| -7.4
| -6.1
| -8.1
| -8.1
| 0.836068
|
CCNC(=O)c1cccc(NC(=O)C(C)(C)N2CCCCC2)c1
|
CCNC=O)cccccNC=O)CC)C)NCCCCC6)))))))))c6
|
[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C]
|
c18cccc7c1.C4(=O)C6(C)C.N16CCCCC1.C38=O.CC5.N35.N47
| 0.318182
| 0.149564
| 0.115702
| 0.517533
| 0.006032
| 0.161589
| 0.01
| 0
| 0
| 0.01
| 0.080566
| 0.112765
| 0.210196
| 0.082048
| 0.153416
| 0.045686
| 0.359827
| 0.001081
| 0.18254
| 0.119403
| 0
| 0.000968
| -8
| -6.9
| -6.7
| -8.4
| -8.4
| 0.877432
|
C[C@H](CNC(=O)c1cn2cccnc2n1)NC[C@@H](O)Cn1cccn1
|
C[C@H]CNC=O)ccncccnc6n9))))))))))))NC[C@@H]O)Cncccn5
|
[C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][C][C@@H1][Branch1][C][O][C][N][C][=C][C][=N][Ring1][Branch1]
|
c17cn2cccnc2n1.C6[C@@H](O)C8.n18cccn1.C[C@@H]4C5.C37=O.N35.N46
| 0.291667
| 0.334575
| 0.1
| 0.54156
| 0.01274
| 0.535725
| 0.02
| 0
| 0
| 0.02
| 0.03553
| 0.079792
| 0.165913
| 0.711901
| 0.116334
| 0.000772
| 0.396135
| 0
| 0.121429
| 0.07483
| 0
| 0.040074
| -7.2
| -6.3
| -7.4
| -6.5
| -8.3
| 0.517812
|
CCC(=O)NCC(=O)NC[C@H]1CN(C(=O)CNC(C)=O)C[C@H]1O
|
CCC=O)NCC=O)NC[C@H]CNC=O)CNCC)=O)))))C[C@H]5O
|
[C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][C][C@H1][Ring1][N][O]
|
[C@H]19CN4C[C@H]1O.CCC2=O.C6C3=O.C4(=O)C8.C5(C)=O.N26.N37.C79.N58
| 0.152778
| 0.00613
| 0.031008
| 0.508905
| 0.002098
| 0.492066
| 0.01
| 0
| 0
| 0
| 0.08802
| 0.055045
| 0.154452
| 0.604275
| 0.008154
| 0.000009
| 0.346789
| 0
| 0.065217
| 0.072464
| 0
| 0.002641
| -7.9
| -6.2
| -6.7
| -7.1
| -7.5
| 0.41361
|
COc1ccc2c(C(=O)N3CCc4cc(C#N)ccc4C3)n[nH]c2c1
|
COcccccC=O)NCCcccC#N))ccc6C%10)))))))))))n[nH]c5c9
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][Ring1][N][=N][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]
|
N15CCc2cc(C#N)ccc2C1.c16ccc2c7n[nH]c2c1.C57=O.CO6
| 0.274914
| 0.140641
| 0.172131
| 0.544152
| 0.018606
| 0.498581
| 0.09
| 0
| 0.000005
| 0
| 0.051034
| 0.142214
| 0.20423
| 0.361844
| 0.09534
| 0.056046
| 0.400051
| 0.066702
| 0.180451
| 0.179104
| 0
| 0.427495
| -9.9
| -8.4
| -9.1
| -8.9
| -9.4
| 0.781951
|
O=S(=O)(O)c1ccc(CO[C@@H]2CCc3ccccc32)cc1
|
O=S=O)O)ccccCO[C@@H]CCcccccc69)))))))))))cc6
|
[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][S][C][O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][P]
|
O=S(=O)(O)c1ccc5cc1.O4[C@@H]1CCc2ccccc21.C45
| 0.2397
| 0.437384
| 0.247619
| 0.512824
| 0.005226
| 0.188165
| 0.01
| 0
| 0.000431
| 0
| 0.065597
| 0.13282
| 0.221645
| 0.077617
| 0.271607
| 0.067552
| 0.352711
| 0.001395
| 0.25
| 0.196721
| 0
| 0.102853
| -8.7
| -7.1
| -9.3
| -8.5
| -9.1
| 0.881425
|
COc1ccc(OC)c(CCC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)c1
|
COccccOC))cCCC=O)N[C@H]C[C@@H]C[C@@H]3C6))))))))))c6
|
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1]
|
c15ccc6c8c1.[C@H]17C[C@@H]2C[C@@H]2C1.C8CC4=O.CO5.O6C.N47
| 0.257576
| 0.401269
| 0.091667
| 0.515498
| 0.003226
| 0.028949
| 0.01
| 0
| 0
| 0
| 0.105409
| 0.109435
| 0.303523
| 0.017484
| 0.142062
| 0.028412
| 0.356753
| 0.00035
| 0.132813
| 0.149606
| 0
| 0.03478
| -7.8
| -6.4
| -6.1
| -7.5
| -7.7
| 0.875238
|
C=C[C@](C)(O)CC(=O)NCCN(CCO)C(=O)[C@@H](C)OC
|
C=C[C@]C)O)CC=O)NCCNCCO)))C=O)[C@@H]C)OC
|
[C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C]
|
C=C[C@](C)(O)CC1=O.C2(=O)[C@H]3C.C4C5.N256.C6CO.N14.O3C
| 0.199234
| 0.000044
| 0.032787
| 0.508438
| 0.000676
| 0.500557
| 0
| 0
| 0
| 0
| 0.062017
| 0.030387
| 0.192405
| 0.641127
| 0.007233
| 0.000355
| 0.346084
| 0
| 0.068702
| 0.068182
| 0
| 0.00048
| -5.6
| -5
| -6.1
| -5.6
| -6.1
| 0.462845
|
O=C(NCC1CN(C(=O)[C@@H]2C[C@@H]3C[C@@H]3C2)C1)[C@@H]1CCC(F)(F)C1
|
O=CNCCCNC=O)[C@@H]C[C@@H]C[C@@H]3C6)))))))C4))))))[C@@H]CCCF)F)C5
|
[O][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][N][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1]
|
[C@@H]17CCC(F)(F)C1.[C@@H]18C[C@@H]2C[C@@H]2C1.C19CN5C1.O=C47.C58=O.N46.C69
| 0.091503
| 0.090225
| 0.038462
| 0.508065
| 0.004492
| 0.029563
| 0.04
| 0
| 0
| 0.01
| 0.094118
| 0.043959
| 0.110599
| 0.021071
| 0.007638
| 0.013037
| 0.345521
| 0.001943
| 0.056738
| 0.056338
| 0
| 0.008605
| -8.5
| -6.4
| -8.9
| -8.1
| -9
| 0.85942
|
Cc1c(F)cccc1-n1cc(CNC(=O)N(C)C)nn1
|
CccF)cccc6-nccCNC=O)NC)C)))))nn5
|
[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=C][Branch1][N][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=N][Ring1][N]
|
Cc1c6cccc1F.n16cc5nn1.C23=O.N3(C)C.C45.N24
| 0.292683
| 0.150849
| 0.145455
| 0.539138
| 0.000158
| 0.140945
| 0.01
| 0
| 0.004853
| 0
| 0.048416
| 0.093216
| 0.113051
| 0.123881
| 0.27735
| 0.010526
| 0.392475
| 0.044142
| 0.166667
| 0.137097
| 0
| 0.042449
| -8
| -6.8
| -7.8
| -7.9
| -8.1
| 0.9241
|
N#Cc1ccc(C(=O)N2CC[C@H](COc3ccccc3)C2)s1
|
N#CccccC=O)NCC[C@H]COcccccc6))))))))C5))))))s5
|
[N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][S][Ring2][Ring1][Ring2]
|
N#Cc1ccc7s1.N14CC[C@H]8C1.c16ccccc1.C47=O.C58.O56
| 0.229391
| 0.394636
| 0.134454
| 0.5172
| 0.000346
| 0.061924
| 0
| 0
| 0.0002
| 0.01
| 0.068005
| 0.117839
| 0.214945
| 0.028006
| 0.297842
| 0.059705
| 0.359324
| 0.000271
| 0.211382
| 0.162791
| 0
| 0.308365
| -8.3
| -6.9
| -7.9
| -7.6
| -7.9
| 0.871136
|
CC(=O)N1CCC([C@H]2CCN(Cc3cc(C)cc(C)c3)C2)CC1
|
CC=O)NCCC[C@H]CCNCcccC)ccC)c6)))))))C5)))))CC6
|
[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C@H1][C][C][N][Branch1][S][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][C][C][Ring2][Ring1][Ring2]
|
N14CCC([C@H]2CCN5C2)CC1.c16cc(C)cc(C)c1.CC4=O.C56
| 0.296296
| 0.343672
| 0.096774
| 0.511459
| 0.04583
| 0.000396
| 0
| 0
| 0
| 0
| 0.119048
| 0.105651
| 0.278757
| 0.000223
| 0.143681
| 0.028216
| 0.350649
| 0
| 0.171875
| 0.126866
| 0
| 0.000011
| -9.9
| -7.3
| -9.3
| -8.6
| -8.8
| 0.853681
|
Cc1nonc1CC(=O)N1CCCO[C@@H](CNCC(N)=O)C1
|
Ccnonc5CC=O)NCCCO[C@@H]CNCCN)=O)))))C7
|
[C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][O][C@@H1][Branch1][=Branch2][C][N][C][C][Branch1][C][N][=O][C][Ring1][=N]
|
N12CCCO[C@@H]5C1.Cc1nonc16.C6C2=O.C4C(N)=O.C35.N34
| 0.184397
| 0.12795
| 0.072581
| 0.524935
| 0.001669
| 0.49644
| 0.03
| 0
| 0.000001
| 0.01
| 0.069606
| 0.081851
| 0.170692
| 0.686132
| 0.145544
| 0.000095
| 0.371014
| 0
| 0.097015
| 0.088235
| 0
| 0.013846
| -7.7
| -6.8
| -7.3
| -7.9
| -7
| 0.662758
|
CN1CCC(CC(=O)NCCN(CCO)C(=O)C(N)=O)CC1
|
CNCCCCC=O)NCCNCCO)))C=O)CN)=O)))))))))CC6
|
[C][N][C][C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C][Ring2][Ring1][Branch1]
|
CN1CCC7CC1.C3(=O)C(N)=O.C7C2=O.C4C5.N356.C6CO.N24
| 0.125
| 0.00593
| 0.039683
| 0.510195
| 0.001893
| 0.541329
| 0
| 0
| 0
| 0
| 0.091822
| 0.07234
| 0.151735
| 0.645497
| 0.008452
| 0.000035
| 0.348739
| 0
| 0.124031
| 0.065693
| 0
| 0.000513
| -6.7
| -5.5
| -5.4
| -6.3
| -7.2
| 0.476663
|
COc1cc(CN[C@H]2CCC(=O)NC23CCC3)cc2ccccc12
|
COcccCN[C@H]CCC=O)NC6CCC4)))))))))))ccccccc%106
|
[C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][=C][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1]
|
c14cc7cc2ccccc12.[C@H]16CCC(=O)NC12CCC2.CO4.C57.N56
| 0.266667
| 0.154955
| 0.129032
| 0.519789
| 0.007787
| 0.047435
| 0.02
| 0
| 0
| 0.03
| 0.090807
| 0.145656
| 0.318218
| 0.020306
| 0.319941
| 0.059383
| 0.363237
| 0.000021
| 0.193798
| 0.183206
| 0
| 0.016671
| -9.6
| -7.3
| -9.4
| -9.6
| -9.3
| 0.908265
|
C[C@H]1CN(C(=O)CC(=O)N(C)C)CC[C@@H]1NC(=O)Cn1nccn1
|
C[C@H]CNC=O)CC=O)NC)C)))))CC[C@@H]6NC=O)Cnnccn5
|
[C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C@@H1][Ring1][=C][N][C][=Branch1][C][=O][C][N][N][=C][C][=N][Ring1][Branch1]
|
C[C@H]1CN2CC[C@@H]15.C2(=O)CC3=O.n16nccn1.C4(=O)C6.N3(C)C.N45
| 0.161616
| 0.121192
| 0.053846
| 0.517835
| 0.001529
| 0.501309
| 0.04
| 0
| 0
| 0.02
| 0.110959
| 0.083035
| 0.164009
| 0.665013
| 0.160904
| 0.00025
| 0.360284
| 0
| 0.135338
| 0.085714
| 0
| 0.004409
| -7.6
| -6.4
| -7.8
| -6.7
| -8
| 0.703183
|
C#CCN(C(=O)NCCOC(C)(C)CC)C1CCCCC1
|
C#CCNC=O)NCCOCC)C)CC))))))))CCCCCC6
|
[C][#C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1]
|
C18CCCCC1.C5(C)(C)CC.C#CC6.N268.C23=O.C7C4.N37.O45
| 0.143369
| 0.00623
| 0.02381
| 0.50418
| 0.001181
| 0.009596
| 0.03
| 0
| 0
| 0
| 0.115385
| 0.051201
| 0.208014
| 0.004735
| 0.008757
| 0.037944
| 0.33965
| 0
| 0.083333
| 0.074627
| 0
| 0.000013
| -6.2
| -5.2
| -5.2
| -6.4
| -7.1
| 0.578632
|
CC(C)(C)N1CC[C@H](NCC[C@@H]2CCCN(C(=O)CC3CC3)C2)C1=O
|
CCC)C)NCC[C@H]NCC[C@@H]CCCNC=O)CCCC3)))))C6)))))))))C5=O
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][C@H1][Branch2][Ring1][Branch2][N][C][C][C@@H1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][Ring1][N][C][Ring2][Ring1][Ring2][=O]
|
N17CC[C@H]6C1=O.[C@@H]18CCCN4C1.CC7(C)C.C4(=O)C9.C5C8.C19CC1.N56
| 0.171617
| 0.299253
| 0.044776
| 0.505004
| 0.005084
| 0.053022
| 0.02
| 0
| 0
| 0.01
| 0.126437
| 0.084282
| 0.174427
| 0.027305
| 0.008121
| 0.02534
| 0.340895
| 0
| 0.115942
| 0.083916
| 0
| 0
| -8.3
| -5.4
| -7.8
| -7.5
| -8.6
| 0.801069
|
O=C(C[C@H]1CCCC(=O)N1)NCc1ccccc1Oc1ccccc1
|
O=CC[C@H]CCCC=O)N6)))))))NCcccccc6Occcccc6
|
[O][=C][Branch1][=N][C][C@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
[C@H]16CCCC(=O)N1.c17ccccc13.c14ccccc1.O=C2C6.N25.C57.O34
| 0.24
| 0.425561
| 0.152
| 0.532122
| 0.00149
| 0.281191
| 0.01
| 0
| 0
| 0.02
| 0.066234
| 0.128091
| 0.19469
| 0.112724
| 0.328165
| 0.08608
| 0.381873
| 0.000809
| 0.19697
| 0.177778
| 0
| 0.062829
| -9.1
| -8
| -9.4
| -8.4
| -9.6
| 0.850087
|
C=CCc1cc(CN2CCC[C@H](COCC)C2)c(O)c(OC)c1
|
C=CCcccCNCCC[C@H]COCC))))C6)))))))cO)cOC))c6
|
[C][=C][C][C][=C][C][Branch1][S][C][N][C][C][C][C@H1][Branch1][Branch1][C][O][C][C][C][Ring1][#Branch2][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2]
|
c18cc5c(O)c9c1.N16CCC[C@H]7C1.C=CC8.C69.C37.O34.C4C.O5C
| 0.333333
| 0.144587
| 0.070866
| 0.523805
| 0.049998
| 0.012904
| 0
| 0
| 0
| 0.03
| 0.093023
| 0.096372
| 0.302577
| 0.005251
| 0.139045
| 0.057132
| 0.369305
| 0
| 0.145038
| 0.135338
| 0
| 0.000041
| -7.7
| -6.3
| -7.1
| -6.9
| -7.2
| 0.745997
|
Cc1nc(C(=O)N2CCCC[C@@H]2CNCc2nccs2)c(C)o1
|
CcncC=O)NCCCC[C@@H]6CNCcnccs5)))))))))))))))cC)o5
|
[C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][=N][C][=C][S][Ring1][Branch1][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1]
|
Cc1nc6c(C)o1.N13CCCC[C@@H]17.c18nccs1.C36=O.C47.N45.C58
| 0.29304
| 0.342327
| 0.087302
| 0.524581
| 0.003483
| 0.299161
| 0.01
| 0
| 0
| 0
| 0.091239
| 0.094539
| 0.174713
| 0.191024
| 0.388922
| 0.045624
| 0.370478
| 0.045247
| 0.135338
| 0.134328
| 0
| 0.054941
| -7.9
| -6.7
| -7.5
| -7.6
| -6.5
| 0.909622
|
Cc1cc(C(=O)N[C@H](C)[C@H]2CN(C(=O)Cn3ncnn3)CCO2)on1
|
CcccC=O)N[C@H]C)[C@H]CNC=O)Cnncnn5)))))))CCO6)))))))))on5
|
[C][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][C][O][Ring1][=C][O][N][=Ring2][Ring1][Branch2]
|
[C@H]19CN5CCO1.Cc1cc7on1.n18ncnn1.C5(=O)C8.C47=O.[C@H]69C.N46
| 0.19802
| 0.33583
| 0.083969
| 0.535612
| 0.001002
| 0.479968
| 0.04
| 0
| 0.000002
| 0.02
| 0.086957
| 0.092737
| 0.170644
| 0.69104
| 0.368782
| 0.000211
| 0.387147
| 0
| 0.114286
| 0.097902
| 0
| 0.02715
| -8.5
| -7.1
| -5.8
| -8
| -7.1
| 0.728899
|
CC(=O)N1CC[C@](C)(C(=O)N2CC(NC(=O)Cn3ncnn3)C2)C1
|
CC=O)NCC[C@]C)C=O)NCCNC=O)Cnncnn5))))))))C4)))))C5
|
[C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][C][Ring1][=N][C][Ring2][Ring1][Branch1]
|
N14CC[C@@]8(C)C1.N15CC7C1.n19ncnn1.C6(=O)C9.CC4=O.C58=O.N67
| 0.132013
| 0.288675
| 0.045802
| 0.526579
| 0.001902
| 0.492833
| 0.01
| 0
| 0
| 0.04
| 0.089058
| 0.073047
| 0.144144
| 0.638943
| 0.152099
| 0.000041
| 0.373497
| 0
| 0.094203
| 0.085714
| 0
| 0.014306
| -8.3
| -6.6
| -7.9
| -7.5
| -7.2
| 0.698609
|
N#Cc1ccc(N2[C@@H]3CC[C@H]2[C@@H](NC(=O)Cn2cnnn2)C3)cn1
|
N#CccccN[C@@H]CC[C@H]5[C@@H]NC=O)Cncnnn5))))))))C6)))))))cn6
|
[N][#C][C][=C][C][=C][Branch2][Ring1][O][N][C@@H1][C][C][C@H1][Ring1][Branch1][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][#C][C][=N][Ring2][Ring1][=Branch1]
|
N#Cc1ccc5cn1.N15[C@@H]2CC[C@H]1[C@@H]6C2.n17cnnn1.C4(=O)C7.N46
| 0.2
| 0.114584
| 0.101563
| 0.5333
| 0.001565
| 0.522963
| 0.04
| 0
| 0.000054
| 0.01
| 0.087228
| 0.090378
| 0.1935
| 0.71436
| 0.357771
| 0.000988
| 0.383653
| 0
| 0.107143
| 0.090909
| 0
| 0.049374
| -8.2
| -6.8
| -5.9
| -7.6
| -7.3
| 0.832906
|
Cc1cnc(CN[C@H]2C[C@H](NC(=O)C3CC(=O)NC(=O)C3)C2)s1
|
CccncCN[C@H]C[C@H]NC=O)CCC=O)NC=O)C6))))))))C4))))))s5
|
[C][C][=C][N][=C][Branch2][Ring1][#C][C][N][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][#C][S][Ring2][Ring1][=Branch1]
|
C18CC(=O)NC(=O)C1.Cc1cnc9s1.[C@H]16C[C@H]7C1.C48=O.C59.N56.N47
| 0.212766
| 0.345033
| 0.08
| 0.52047
| 0.00161
| 0.471528
| 0.02
| 0
| 0.000002
| 0.05
| 0.100419
| 0.097708
| 0.12178
| 0.68372
| 0.134894
| 0.001956
| 0.364265
| 0.000001
| 0.103704
| 0.136364
| 0
| 0.082553
| -8.4
| -6.8
| -8.5
| -7.4
| -7.7
| 0.669018
|
C[C@H](c1ccc(F)cc1)N1CCC(n2cnnc2O)CC1
|
C[C@H]ccccF)cc6))))))NCCCncnnc5O))))))CC6
|
[C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][=Branch2][N][C][=N][N][=C][Ring1][Branch1][O][C][C][Ring1][N]
|
c14ccc(F)cc1.N13CCC5CC1.n15cnnc1O.C[C@@H]34
| 0.333333
| 0.295468
| 0.13913
| 0.529199
| 0.159618
| 0.068433
| 0.02
| 0
| 0.000029
| 0.01
| 0.103951
| 0.11516
| 0.236728
| 0.037817
| 0.317554
| 0.032506
| 0.377456
| 0.009643
| 0.169355
| 0.131783
| 0
| 0.121394
| -8.3
| -7
| -8.5
| -8.8
| -7.8
| 0.943468
|
Cc1[nH]c(C(=O)N[C@@H](C)[C@@H]2CN(C)CCN2C)c(C)c1C=O
|
Cc[nH]cC=O)N[C@@H]C)[C@@H]CNC)CCN6C))))))))))cC)c5C=O
|
[C][C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=C][Branch1][C][C][C][=Ring2][Ring1][Ring1][C][=O]
|
Cc1[nH]c5c(C)c1C=O.[C@@H]16CN(C)CCN1C.C35=O.[C@@H]46C.N34
| 0.207407
| 0.124621
| 0.07438
| 0.528797
| 0.068644
| 0.236833
| 0.03
| 0
| 0
| 0.01
| 0.113924
| 0.116621
| 0.173365
| 0.193826
| 0.132862
| 0.004314
| 0.376848
| 0.00019
| 0.16129
| 0.132813
| 0
| 0.001696
| -8
| -7.2
| -8.2
| -8
| -7.5
| 0.807849
|
C[C@H](NC(=O)c1ccns1)C1CN(C(=O)C2(C(F)(F)F)CC2)C1
|
C[C@H]NC=O)cccns5)))))))CCNC=O)CCF)F)F))CC3))))C4
|
[C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1][C][Ring1][=N]
|
c16ccns1.C18CN4C1.C179CC1.C9(F)(F)F.C[C@H]58.C36=O.C47=O.N35
| 0.202899
| 0.308607
| 0.137931
| 0.517825
| 0.008342
| 0.137767
| 0.06
| 0
| 0.001813
| 0.01
| 0.096803
| 0.072831
| 0.17094
| 0.099802
| 0.136627
| 0.013024
| 0.360269
| 0.14409
| 0.097744
| 0.097015
| 0
| 0.080177
| -7.9
| -6.9
| -7.6
| -7.1
| -8
| 0.906895
|
NC(=O)C(=O)N1CC[C@H](CNC(=O)[C@H]2CCCNC2=O)C1
|
NC=O)C=O)NCC[C@H]CNC=O)[C@H]CCCNC6=O))))))))))C5
|
[N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][Ring1][S]
|
[C@H]16CCCNC1=O.N13CC[C@H]7C1.NC(=O)C3=O.C46=O.C57.N45
| 0.097222
| 0.10957
| 0.040323
| 0.508331
| 0.001762
| 0.488904
| 0.05
| 0
| 0.000014
| 0
| 0.094132
| 0.069526
| 0.116223
| 0.608372
| 0.008305
| 0.000022
| 0.345923
| 0
| 0.075188
| 0.074627
| 0
| 0.018589
| -7.4
| -7.6
| -7.9
| -7.6
| -8.5
| 0.410181
|
O=C(CC1=CCCCC1)NCCc1ccc2c(c1)OCO2
|
O=CCC=CCCCC6)))))))NCCcccccc6)OCO5
|
[O][=C][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
|
O=C3CC1=CCCCC1.c15ccc2c(c1)OCO2.C4C5.N34
| 0.269663
| 0.360668
| 0.099174
| 0.521092
| 0.000929
| 0.027734
| 0.01
| 0
| 0
| 0
| 0.04452
| 0.148287
| 0.226348
| 0.014232
| 0.126182
| 0.044481
| 0.365206
| 0.000093
| 0.139535
| 0.147287
| 0
| 0.103548
| -8.4
| -7.1
| -8.5
| -8
| -8.4
| 0.846971
|
NS(=O)(=O)[C@H]1CCN(c2ncnc3sc([N+](=O)[O-])cc23)C1
|
NS=O)=O)[C@H]CCNcncncsc[N+]=O)[O-]))cc95)))))))))C5
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=N][C][S][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Ring1][N][=Ring1][Branch2][C][Ring1][P]
|
c14ncnc2sc([N+](=O)[O-])cc12.NS(=O)(=O)[C@H]1CCN4C1
| 0.192593
| 0.282843
| 0.141593
| 0.531131
| 0.000228
| 0.466661
| 0.1
| 0.000659
| 0.182114
| 0.06
| 0.073044
| 0.104656
| 0.120348
| 0.707107
| 0.273861
| 0.002693
| 0.380376
| 0
| 0.144
| 0.090909
| 0
| 0.000231
| -8.3
| -6.4
| -5.3
| -8
| -7.4
| 0.638798
|
O=C(N[C@@H]1CC[C@H](CNCc2nc(O)n[nH]2)C1)C1CS(=O)(=O)C1
|
O=CN[C@@H]CC[C@H]CNCcncO)n[nH]5))))))))C5))))))CCS=O)=O)C4
|
[O][=C][Branch2][Ring1][Branch2][N][C@@H1][C][C][C@H1][Branch1][=C][C][N][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][C][Ring1][=C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1]
|
[C@@H]16CC[C@H]9C1.c18nc(O)n[nH]1.C17CS(=O)(=O)C1.O=C37.N36.C49.N45.C58
| 0.196491
| 0.276289
| 0.038462
| 0.269506
| 0.002119
| 0.487759
| 0.09
| 0
| 0.000001
| 0.01
| 0.099029
| 0.068613
| 0.115265
| 0.658787
| 0.153416
| 0.000165
| 0.362809
| 0
| 0.071942
| 0.086957
| 0
| 0.01144
| -8.4
| -7.2
| -8.5
| -7.6
| -8.4
| 0.515912
|
Cc1nonc1CC(=O)N[C@H]1CCN(C(=O)CS(C)(=O)=O)[C@H]1C
|
Ccnonc5CC=O)N[C@H]CCNC=O)CSC)=O)=O))))[C@H]5C
|
[C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][Branch1][C][C][=Branch1][C][=O][=O][C@H1][Ring1][N][C]
|
[C@H]14CCN3[C@H]1C.C3(=O)CS(C)(=O)=O.Cc1nonc15.C5C2=O.N24
| 0.168421
| 0.12795
| 0.090164
| 0.274949
| 0.000579
| 0.43634
| 0.01
| 0
| 0.000004
| 0.01
| 0.109756
| 0.086495
| 0.16396
| 0.669615
| 0.150186
| 0.000225
| 0.371034
| 0
| 0.122137
| 0.104478
| 0
| 0.018726
| -8
| -6.1
| -8.2
| -7
| -7.1
| 0.731898
|
Cc1c[nH]c(C(=O)NC2(C)CCN(C(=O)[C@H]3CCOC3)CC2)n1
|
Ccc[nH]cC=O)NCC)CCNC=O)[C@H]CCOC5))))))CC6))))))))n5
|
[C][C][=C][NH1][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][=Branch1]
|
C16(C)CCN5CC1.Cc1c[nH]c7n1.[C@H]18CCOC1.C47=O.C58=O.N46
| 0.148148
| 0.330719
| 0.070866
| 0.518937
| 0.002094
| 0.538228
| 0.07
| 0
| 0
| 0.06
| 0.108511
| 0.084949
| 0.206842
| 0.530803
| 0.139045
| 0.005855
| 0.361949
| 0.000584
| 0.102941
| 0.118519
| 0
| 0.009164
| -8.3
| -7
| -8.4
| -7.1
| -8.1
| 0.864776
|
CC(=O)N1CC[C@]2(NC(=O)[C@@H]3CNC(=O)N3)CCC[C@@H]12
|
CC=O)NCC[C@]NC=O)[C@@H]CNC=O)N5)))))))CCC[C@@H]85
|
[C][C][=Branch1][C][=O][N][C][C][C@][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C@@H1][Ring1][P][Ring1][=C]
|
N14CC[C@]26CCC[C@@H]12.[C@@H]17CNC(=O)N1.CC4=O.C57=O.N56
| 0.114695
| 0.285133
| 0.040984
| 0.508223
| 0.001624
| 0.488435
| 0
| 0
| 0.000025
| 0
| 0.1155
| 0.074128
| 0.183074
| 0.545864
| 0.007682
| 0.00037
| 0.345759
| 0
| 0.076336
| 0.083969
| 0
| 0.023339
| -7.4
| -6.5
| -8
| -7.7
| -6.8
| 0.626218
|
COCCC(=O)NC[C@@H]1COCCN1C(=O)c1nc[nH]n1
|
COCCC=O)NC[C@@H]COCCN6C=O)cnc[nH]n5
|
[C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1]
|
[C@@H]17COCCN13.C4CC2=O.c16nc[nH]n1.C36=O.CO4.N25.C57
| 0.125
| 0.138465
| 0.056452
| 0.52205
| 0.001548
| 0.47487
| 0.05
| 0
| 0.000078
| 0
| 0.071283
| 0.0828
| 0.195781
| 0.671977
| 0.142062
| 0.000137
| 0.366654
| 0
| 0.090226
| 0.097744
| 0
| 0.014528
| -6.7
| -5.8
| -6.3
| -6.4
| -6.6
| 0.682261
|
CCCN(CCC)C(=O)NC[C@H](c1ccco1)N(C)C
|
CCCNCCC)))C=O)NC[C@H]cccco5)))))NC)C
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C]
|
c18ccco1.C6[C@@H]78.CCC4.N245.C5CC.C23=O.N7(C)C.N36
| 0.235294
| 0.007042
| 0.058824
| 0.507662
| 0.009446
| 0.031023
| 0
| 0
| 0
| 0.01
| 0.056254
| 0.072951
| 0.167521
| 0.018607
| 0.130065
| 0.032924
| 0.344911
| 0.000071
| 0.12
| 0.101563
| 0
| 0.000702
| -6
| -6.1
| -6.3
| -5.8
| -6.2
| 0.796771
|
C[C@@H]1CN(C(=O)N[C@H]2CC(C)(C)c3ccccc32)[C@@H](C)CO1
|
C[C@@H]CNC=O)N[C@H]CCC)C)cccccc69)))))))))))[C@@H]C)CO6
|
[C][C@@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C@@H1][Branch1][C][C][C][O][Ring2][Ring1][Branch1]
|
N5[C@H]1CC(C)(C)c2ccccc21.C[C@@H]1CN4[C@@H](C)CO1.C45=O
| 0.349206
| 0.423659
| 0.090909
| 0.508531
| 0.001747
| 0.011604
| 0.01
| 0
| 0
| 0.01
| 0.138675
| 0.106919
| 0.250825
| 0.005358
| 0.126715
| 0.044128
| 0.346224
| 0
| 0.15873
| 0.148438
| 0
| 0.003141
| -9.1
| -6.6
| -9.4
| -8.3
| -9.6
| 0.865121
|
CCN(C)CCC(=O)N1CCC[C@H](CN(C)CCn2cncn2)C1
|
CCNC)CCC=O)NCCC[C@H]CNC)CCncncn5)))))))))C6
|
[C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][N][Branch1][C][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][S]
|
N13CCC[C@H]9C1.C5CC3=O.n18cncn1.N45C.N67C.C7C8.CC4.C69
| 0.12945
| 0.120264
| 0.045113
| 0.527253
| 0.042158
| 0.088681
| 0.04
| 0
| 0
| 0
| 0.09588
| 0.075536
| 0.188708
| 0.069312
| 0.141889
| 0.003316
| 0.374516
| 0
| 0.141791
| 0.076923
| 0
| 0
| -6.8
| -5.6
| -7.2
| -6.8
| -7.6
| 0.66727
|
C#CCNC(=O)CNCCNC(=O)C1=CCOCC1
|
C#CCNC=O)CNCCNC=O)C=CCOCC6
|
[C][#C][C][N][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][C][=O][C][=C][C][O][C][C][Ring1][=Branch1]
|
C3(=O)C1=CCOCC1.C2(=O)C5.C#CC4.C6C7.N24.N56.N37
| 0.149813
| 0.005816
| 0.033058
| 0.506176
| 0.002804
| 0.352326
| 0.02
| 0
| 0.000213
| 0
| 0.049029
| 0.052614
| 0.155125
| 0.379429
| 0.00624
| 0.000117
| 0.342666
| 0
| 0.069231
| 0.076923
| 0
| 0.028759
| -6.6
| -5.3
| -6.6
| -6
| -6.2
| 0.398462
|
O=C(N[C@@H]1CCCN(Cc2ccccc2)CC1)[C@@H]1CC12CCC2
|
O=CN[C@@H]CCCNCcccccc6)))))))CC7))))))))[C@@H]CC3CCC4
|
[O][=C][Branch2][Ring1][=Branch1][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2]
|
[C@@H]15CCCN4CC1.c17ccccc1.[C@@H]16CC12CCC2.O=C36.N35.C47
| 0.255319
| 0.130065
| 0.078125
| 0.507533
| 0.019945
| 0.002505
| 0
| 0
| 0
| 0.01
| 0.090202
| 0.094866
| 0.213592
| 0.00118
| 0.137891
| 0.03577
| 0.344717
| 0
| 0.169231
| 0.108696
| 0
| 0.0002
| -9.1
| -6.7
| -9
| -7.7
| -8.4
| 0.924519
|
O=C(O)[C@@H]1COCCN1C(=O)OCC(F)(F)F
|
O=CO)[C@@H]COCCN6C=O)OCCF)F)F
|
[O][=C][Branch1][C][O][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F]
|
[C@@H]15COCCN13.C4C(F)(F)F.O=C5O.C23=O.O24
| 0.11245
| 0.005473
| 0.09434
| 0.503601
| 0.002378
| 0.310108
| 0.01
| 0.045049
| 0.416862
| 0
| 0.072464
| 0.053877
| 0.120869
| 0.293296
| 0.008106
| 0.001558
| 0.338776
| 0.000007
| 0.065574
| 0.07377
| 0
| 0.000002
| -6.3
| -5.7
| -6.9
| -5.9
| -6.5
| 0.777788
|
CCc1nn(C)cc1C(=O)N[C@H]1C[C@H](NC(=O)CN(C)C(C)=O)C1
|
CCcnnC)cc5C=O)N[C@H]C[C@H]NC=O)CNC)CC)=O))))))C4
|
[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][=O][C][Ring1][=N]
|
c19nn(C)cc18.[C@H]16C[C@H]7C1.C3(=O)C5.C28=O.N45C.C4(C)=O.CC9.N26.N37
| 0.196491
| 0.131617
| 0.071429
| 0.52749
| 0.003398
| 0.476613
| 0
| 0
| 0
| 0.04
| 0.094118
| 0.08904
| 0.15361
| 0.656154
| 0.162322
| 0.001003
| 0.374874
| 0
| 0.120301
| 0.102941
| 0
| 0.003299
| -8
| -6.6
| -7.4
| -7.1
| -7.3
| 0.754764
|
CN(C(=O)c1cc2ncccn2n1)C1CN(CCCO)C1
|
CNC=O)cccncccn6n9))))))))))CCNCCCO))))C4
|
[C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][N][Branch1][Branch1][C][C][C][O][C][Ring1][Branch2]
|
c16cc2ncccn2n1.C15CN4C1.C4CCO.CN35.C36=O
| 0.27907
| 0.352089
| 0.101695
| 0.522797
| 0.019228
| 0.379326
| 0.06
| 0
| 0.000037
| 0.02
| 0.066392
| 0.096942
| 0.187075
| 0.309189
| 0.318896
| 0.001011
| 0.367783
| 0
| 0.16129
| 0.10687
| 0
| 0.08068
| -7.3
| -6.2
| -6.9
| -7.1
| -7
| 0.829661
|
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