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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=CCOc1ccccc1CNCCN1CCO[C@H](CC)C1
|
C=CCOcccccc6CNCCNCCO[C@H]CC))C6
|
[C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][C][C][O][C@H1][Branch1][Ring1][C][C][C][Ring1][Branch2]
|
c13ccccc18.N16CCO[C@H]7C1.C=CC2.C5C6.O23.C48.N45.C7C
| 0.337165
| 0.149564
| 0.08
| 0.513916
| 0.010562
| 0.003196
| 0.02
| 0
| 0
| 0
| 0.062598
| 0.111715
| 0.260417
| 0.002381
| 0.114906
| 0.01687
| 0.354362
| 0
| 0.18254
| 0.12782
| 0
| 0.000259
| -6.5
| -6
| -7.3
| -6.7
| -7.3
| 0.561152
|
Cc1cc(NC(=O)[C@@H]2CCN(C(=O)c3ccccc3)C2)ccc1F
|
CcccNC=O)[C@@H]CCNC=O)cccccc6)))))))C5)))))))ccc6F
|
[C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][F]
|
Cc1cc6ccc1F.[C@@H]17CCN5C1.c18ccccc1.C47=O.C58=O.N46
| 0.269504
| 0.434194
| 0.198276
| 0.532175
| 0.000008
| 0.040069
| 0.02
| 0
| 0
| 0
| 0.076985
| 0.129127
| 0.195719
| 0.016717
| 0.334664
| 0.065886
| 0.381953
| 0.000046
| 0.224
| 0.140741
| 0
| 0.320784
| -9.3
| -7.6
| -10.1
| -8.6
| -9.5
| 0.941235
|
CN1CC[C@H](C(=O)NC[C@@H]2CCN2C(=O)CC(N)=O)C1=O
|
CNCC[C@H]C=O)NC[C@@H]CCN4C=O)CCN)=O)))))))))))C5=O
|
[C][N][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring1][=O]
|
CN1CC[C@H]6C1=O.C4(=O)CC(N)=O.[C@@H]17CCN14.C36=O.N35.C57
| 0.113475
| 0.115376
| 0.04918
| 0.507992
| 0.00106
| 0.504167
| 0.03
| 0
| 0.000014
| 0
| 0.10949
| 0.097969
| 0.162926
| 0.609418
| 0.008344
| 0.000027
| 0.345411
| 0
| 0.11811
| 0.075188
| 0
| 0.020252
| -7.1
| -6.6
| -7.6
| -7.4
| -7.5
| 0.574425
|
CCN(C(=O)c1cc(C)ncn1)C1CN(C(=O)C2(C(N)=O)CC2)C1
|
CCNC=O)cccC)ncn6)))))))CCNC=O)CCN)=O))CC3))))C4
|
[C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][C][Ring1][N]
|
c17cc(C)ncn1.C16CN4C1.C189CC1.N356.C37=O.C48=O.C9(N)=O.CC5
| 0.180556
| 0.370266
| 0.097561
| 0.520838
| 0.000736
| 0.546973
| 0.07
| 0
| 0
| 0.01
| 0.091154
| 0.091375
| 0.197753
| 0.68372
| 0.148886
| 0.000838
| 0.364821
| 0
| 0.120301
| 0.111111
| 0
| 0.073565
| -7.8
| -5.8
| -7.8
| -6.9
| -6.3
| 0.746571
|
CN(CCO)C[C@@H]1CCN(C(=O)CN2CCN(C)C(=O)C2)C1
|
CNCCO)))C[C@@H]CCNC=O)CNCCNC)C=O)C6))))))))C5
|
[C][N][Branch1][Ring2][C][C][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][S]
|
N16CCN(C)C(=O)C1.[C@@H]17CCN3C1.C3(=O)C6.CN45.C4CO.C57
| 0.138889
| 0.11353
| 0.03937
| 0.507583
| 0.014081
| 0.221481
| 0.01
| 0
| 0
| 0
| 0.110432
| 0.101587
| 0.165854
| 0.162127
| 0.007278
| 0.000065
| 0.344792
| 0
| 0.168
| 0.088889
| 0
| 0.000097
| -7
| -6.9
| -4.9
| -6.6
| -6.1
| 0.648773
|
Cc1cnc(F)cc1-c1ccc2c(c1)SCC(=O)N2
|
CccncF)cc6-cccccc6)SCC=O)N6
|
[C][C][=C][N][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][Ring1][Branch2]
|
c13ccc2c(c1)SCC(=O)N2.Cc1cnc(F)cc13
| 0.20155
| 0.386164
| 0.201923
| 0.536715
| 0.00042
| 0.011334
| 0.21
| 0.000133
| 0.133237
| 0.04
| 0.039784
| 0.123466
| 0.121212
| 0.006087
| 0.156813
| 0.047881
| 0.388814
| 0.000002
| 0.168067
| 0.176471
| 0
| 0.004116
| -8.7
| -6.8
| -9
| -9.2
| -9.1
| 0.81168
|
CNC(=O)CN1CC[C@@H](NC(=O)Cn2c(C)cc(C)nc2=O)C1
|
CNC=O)CNCC[C@@H]NC=O)CncC)ccC)nc6=O))))))))))C5
|
[C][N][C][=Branch1][C][=O][C][N][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=O][C][Ring2][Ring1][C]
|
n17c(C)cc(C)nc1=O.N15CC[C@@H]6C1.C3(=O)C5.C4(=O)C7.CN3.N46
| 0.166667
| 0.136766
| 0.089431
| 0.525756
| 0.007027
| 0.524807
| 0.03
| 0
| 0
| 0
| 0.113726
| 0.105928
| 0.158879
| 0.696549
| 0.149532
| 0.000148
| 0.372254
| 0
| 0.147287
| 0.128788
| 0
| 0.014229
| -7.7
| -7
| -5.4
| -7.5
| -7.3
| 0.709822
|
N#Cc1cccnc1N1CCCC[C@H](NC(=O)[C@@]23CCCC[C@@H]2C3)C1
|
N#Cccccnc6NCCCC[C@H]NC=O)[C@@]CCCC[C@@H]6C7)))))))))C7
|
[N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][P]
|
N#Cc1cccnc15.N15CCCC[C@H]6C1.[C@@]127CCCC[C@@H]1C2.C47=O.N46
| 0.20915
| 0.103489
| 0.066667
| 0.514242
| 0.004399
| 0.288193
| 0.06
| 0
| 0
| 0
| 0.089494
| 0.072921
| 0.225108
| 0.127998
| 0.139045
| 0.071194
| 0.354854
| 0.00057
| 0.097222
| 0.081633
| 0
| 0.001769
| -8.3
| -7.4
| -9
| -7
| -7.9
| 0.919668
|
CO[C@H]1C[C@H](c2n[nH]c(C)n2)N(C(=O)C2CCC(C3CC3)CC2)C1
|
CO[C@H]C[C@H]cn[nH]cC)n5)))))NC=O)CCCCCCC3)))CC6)))))))C5
|
[C][O][C@H1][C][C@H1][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1]
|
C16CCC(C2CC2)CC1.[C@H]15C[C@H]7N4C1.c17n[nH]c(C)n1.C46=O.CO5
| 0.115385
| 0.110502
| 0.05303
| 0.511029
| 0.00953
| 0.28834
| 0.13
| 0
| 0
| 0.05
| 0.114374
| 0.074329
| 0.230303
| 0.15942
| 0.146383
| 0.045464
| 0.35
| 0.002011
| 0.06993
| 0.076923
| 0
| 0.000134
| -8
| -6.6
| -7.4
| -9.1
| -7.5
| 0.919873
|
O=C(C[C@@H]1C=CCCC1)N[C@H]1CCCN(C(=O)CC2CCC2)CC1
|
O=CC[C@@H]C=CCCC6)))))))N[C@H]CCCNC=O)CCCCC4))))))CC7
|
[O][=C][Branch1][#Branch2][C][C@@H1][C][=C][C][C][C][Ring1][=Branch1][N][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][C][Ring1][=C]
|
[C@H]15CCCN4CC1.[C@@H]16C=CCCC1.O=C3C6.C4(=O)C7.C17CCC1.N35
| 0.087227
| 0.28545
| 0.037037
| 0.506383
| 0.005041
| 0.036558
| 0
| 0
| 0
| 0
| 0.076139
| 0.061136
| 0.160606
| 0.011719
| 0.007908
| 0.067109
| 0.342979
| 0
| 0.092199
| 0.061644
| 0
| 0
| -8.3
| -6.5
| -8.8
| -8
| -8.9
| 0.784335
|
CN(C(=O)[C@H]1COC(=O)N1)C1CN(CC(=O)NC2CC2)C1
|
CNC=O)[C@H]COC=O)N5))))))CCNCC=O)NCCC3))))))C4
|
[C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][O]
|
[C@H]18COC(=O)N1.C16CN5C1.C5C4=O.CN36.C38=O.C17CC1.N47
| 0.113475
| 0.29905
| 0.04065
| 0.508125
| 0.002889
| 0.473898
| 0.01
| 0
| 0.000014
| 0
| 0.116883
| 0.080551
| 0.146667
| 0.586155
| 0.008114
| 0.000079
| 0.345611
| 0
| 0.100775
| 0.083333
| 0
| 0.021745
| -7.3
| -6.5
| -7.4
| -7.3
| -6.7
| 0.645283
|
C[C@@H](CC(=O)O)N(C)C(=O)[C@@H]1CCCCS1(=O)=O
|
C[C@@H]CC=O)O)))NC)C=O)[C@@H]CCCCS6=O)=O
|
[C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O]
|
[C@@H]14CCCCS1(=O)=O.C[C@H]3CC(=O)O.N23C.C24=O
| 0.144578
| 0.005425
| 0.026087
| 0.25905
| 0.000288
| 0.467711
| 0
| 0
| 0.00038
| 0.01
| 0.133511
| 0.052455
| 0.139194
| 0.55965
| 0.009012
| 0.001941
| 0.347009
| 0.000002
| 0.090909
| 0.072581
| 0
| 0.003683
| -6.1
| -5.5
| -6.8
| -6.3
| -6.2
| 0.796311
|
CCN(CCNC(=O)c1cnc(O)n1C)Cc1cc(F)ccc1C
|
CCNCCNC=O)ccncO)n5C))))))))))CcccF)ccc6C
|
[C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][Ring1][=Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C]
|
c18cc(F)ccc1C.c17cnc(O)n1C.N346.C4C5.C27=O.CC3.N25.C68
| 0.329588
| 0.161057
| 0.151261
| 0.550175
| 0.019485
| 0.287335
| 0.01
| 0
| 0
| 0.05
| 0.049417
| 0.107827
| 0.210363
| 0.225229
| 0.323788
| 0.021293
| 0.409153
| 0.07435
| 0.161538
| 0.151515
| 0
| 0.039864
| -8
| -7.1
| -7.6
| -8.7
| -7.4
| 0.810321
|
C/C=C(/C)C(=O)N1CCC[C@H](N(C)Cc2ccc(C)nc2C)C1
|
C/C=C/C)C=O)NCCC[C@H]NC)CccccC)nc6C)))))))))C6
|
[C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][Ring1][P]
|
c17ccc(C)nc1C.N13CCC[C@H]5C1.C=6(C)C3=O.N45C.CC=6.C47
| 0.266667
| 0.136766
| 0.098361
| 0.523449
| 0.002795
| 0.004862
| 0.02
| 0
| 0
| 0.02
| 0.10777
| 0.099403
| 0.283128
| 0.002547
| 0.135464
| 0.03511
| 0.368767
| 0
| 0.165354
| 0.137405
| 0
| 0.000061
| -8.7
| -6.3
| -6.5
| -7.9
| -7.6
| 0.801231
|
CN(C(=O)C(N)=O)[C@H]1CCN(C(=O)[C@@H]2COC(=O)N2)C1
|
CNC=O)CN)=O)))[C@H]CCNC=O)[C@@H]COC=O)N5))))))C5
|
[C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=N]
|
[C@H]15CCN4C1.[C@@H]16COC(=O)N1.C3(=O)C(N)=O.CN35.C46=O
| 0.117216
| 0.111381
| 0.05042
| 0.508089
| 0.000762
| 0.461942
| 0.03
| 0
| 0.007061
| 0.01
| 0.105839
| 0.082522
| 0.164524
| 0.623067
| 0.007512
| 0.000011
| 0.345557
| 0
| 0.094488
| 0.076923
| 0
| 0.004301
| -7.6
| -6.5
| -5.6
| -7.4
| -7.3
| 0.549178
|
CN(CC(=O)O[C@H](c1ccccc1)c1ccnn1C)S(C)(=O)=O
|
CNCC=O)O[C@H]cccccc6))))))cccnn5C))))))))))SC)=O)=O
|
[C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][N][Ring1][Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O]
|
c17ccccc1.c16ccnn1C.C4C2=O.S5(C)(=O)=O.CN45.[C@H]367.O23
| 0.30303
| 0.15454
| 0.175439
| 0.523984
| 0.000017
| 0.480526
| 0.03
| 0
| 0.00001
| 0.01
| 0.051111
| 0.12988
| 0.134503
| 0.485605
| 0.313625
| 0.005711
| 0.369576
| 0.005708
| 0.243697
| 0.120301
| 0
| 0.142892
| -7.1
| -5.8
| -7.4
| -7.2
| -8.3
| 0.733014
|
C[C@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@@H]1O
|
C[C@H]CNC=O)CccF)cccc6Cl)))))))))C[C@@H]5O
|
[C][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C@@H1][Ring1][S][O]
|
c14c(F)cccc1Cl.C[C@H]1CN3C[C@@H]1O.C3(=O)C4
| 0.36036
| 0.155021
| 0.111111
| 0.508285
| 0.000898
| 0.008462
| 0
| 0.000001
| 0.036425
| 0
| 0.104257
| 0.095958
| 0.211335
| 0.007228
| 0.116866
| 0.009932
| 0.345853
| 0.000179
| 0.12605
| 0.125
| 0
| 0.020117
| -7.2
| -6.3
| -7.6
| -7.8
| -8
| 0.891979
|
CNS(=O)(=O)[C@@H]1CCN(Cc2cccc(S(N)(=O)=O)c2)C1
|
CNS=O)=O)[C@@H]CCNCcccccSN)=O)=O))c6)))))))C5
|
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][Ring1][S]
|
c15cccc(S(N)(=O)=O)c1.S4(=O)(=O)[C@@H]1CCN3C1.CN4.C35
| 0.325203
| 0.13061
| 0.196262
| 0.518088
| 0.000934
| 0.502483
| 0.01
| 0
| 0.000129
| 0
| 0.087706
| 0.122838
| 0.156863
| 0.708422
| 0.118322
| 0.000484
| 0.360667
| 0
| 0.20339
| 0.125984
| 0
| 0.021389
| -7.9
| -6.5
| -7.8
| -7.7
| -7.6
| 0.751756
|
CCN(c1cc(C)ncn1)[C@H](C)CNC(=O)[C@@H]1CCc2nc[nH]c2C1
|
CCNcccC)ncn6))))))[C@H]C)CNC=O)[C@@H]CCcnc[nH]c5C9
|
[C][C][N][Branch1][N][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2]
|
[C@@H]18CCc2nc[nH]c2C1.c17cc(C)ncn1.[C@@H]5(C)C6.N457.C38=O.CC4.N36
| 0.213333
| 0.38378
| 0.092308
| 0.546892
| 0.008444
| 0.529494
| 0.15
| 0
| 0
| 0.02
| 0.117187
| 0.099893
| 0.21286
| 0.544561
| 0.368782
| 0.017106
| 0.404193
| 0.007742
| 0.130435
| 0.137681
| 0
| 0.001196
| -8
| -6.8
| -8.5
| -8.1
| -7.9
| 0.83335
|
C[C@H]1C[C@H](C(=O)NCC2(O)CN(C(=O)Cn3cccn3)C2)CO1
|
C[C@H]C[C@H]C=O)NCCO)CNC=O)Cncccn5)))))))C4)))))))CO5
|
[C][C@H1][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=N][C][O][Ring2][Ring1][=Branch1]
|
C[C@H]1C[C@H]7CO1.C19(O)CN5C1.n18cccn1.C5(=O)C8.C47=O.N46.C69
| 0.196491
| 0.332018
| 0.062992
| 0.517691
| 0.001356
| 0.50376
| 0
| 0
| 0
| 0.05
| 0.093386
| 0.08572
| 0.190016
| 0.674421
| 0.148886
| 0.000197
| 0.360067
| 0
| 0.11194
| 0.102941
| 0
| 0.027479
| -7.8
| -5.7
| -7.4
| -6.6
| -7.5
| 0.724555
|
Cc1nccc(N2CCN(C[C@@H](C)O)C[C@@H]2C)n1
|
CcncccNCCNC[C@@H]C)O)))C[C@@H]6C)))))))n6
|
[C][C][=N][C][=C][C][Branch2][Ring1][C][N][C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch2][C][=N][Ring1][P]
|
N14CCN3C[C@@H]1C.Cc1nccc4n1.C3[C@@H](C)O
| 0.270042
| 0.113285
| 0.080357
| 0.517445
| 0.018728
| 0.047516
| 0.03
| 0
| 0.000002
| 0.03
| 0.135007
| 0.095875
| 0.2158
| 0.043208
| 0.122063
| 0.002316
| 0.359694
| 0.000019
| 0.153846
| 0.114754
| 0
| 0.015756
| -6.7
| -5.5
| -6.5
| -7.3
| -6.7
| 0.854567
|
Cc1ccc(C(=O)N[C@H]2CCCN(c3ccc(C#N)nn3)[C@H]2C)c(C)c1
|
CccccC=O)N[C@H]CCCNccccC#N))nn6))))))[C@H]6C)))))))))cC)c6
|
[C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C@H1][Ring1][=C][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2]
|
Cc1ccc7c(C)c1.[C@H]16CCCN5[C@H]1C.c15ccc(C#N)nn1.C47=O.N46
| 0.28866
| 0.380839
| 0.180328
| 0.540843
| 0.001638
| 0.514774
| 0.05
| 0
| 0
| 0.02
| 0.108696
| 0.125329
| 0.255628
| 0.334116
| 0.340997
| 0.065911
| 0.395052
| 0.008954
| 0.179104
| 0.160584
| 0
| 0.026511
| -9.8
| -6.5
| -6.1
| -7.5
| -7.8
| 0.921245
|
Cn1cc(C(=O)N2CC(NC(=O)[C@H]3CCNC(=O)C3)C2)n(C)c1=O
|
CnccC=O)NCCNC=O)[C@H]CCNC=O)C6))))))))C4)))))nC)c5=O
|
[C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O]
|
Cn1cc7n(C)c1=O.[C@H]18CCNC(=O)C1.N14CC6C1.C47=O.C58=O.N56
| 0.133333
| 0.330719
| 0.0625
| 0.519695
| 0.001157
| 0.494479
| 0.02
| 0
| 0
| 0
| 0.111033
| 0.11367
| 0.145833
| 0.674432
| 0.148248
| 0.000038
| 0.363095
| 0
| 0.111111
| 0.10219
| 0
| 0.031986
| -8.2
| -6.7
| -7.9
| -7.4
| -7.5
| 0.679086
|
CC(C)CN1CCC[C@@H]1C(=O)N(C)[C@H](C)CNC(=O)C1(C)CC1
|
CCC)CNCCC[C@@H]5C=O)NC)[C@H]C)CNC=O)CC)CC3
|
[C][C][Branch1][C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2]
|
N14CCC[C@@H]17.CC(C)C4.[C@@H]5(C)C6.C18(C)CC1.C27=O.N25C.C38=O.N36
| 0.138889
| 0.11353
| 0.03125
| 0.507496
| 0.003583
| 0.05023
| 0.02
| 0
| 0
| 0
| 0.146361
| 0.060475
| 0.17244
| 0.034515
| 0.008853
| 0.012774
| 0.34466
| 0.000008
| 0.114504
| 0.105263
| 0
| 0
| -7.1
| -5.3
| -7.2
| -7.3
| -6.5
| 0.77805
|
CCCN(C)CCC(=O)N[C@@H]1CN(C(=O)[C@H]2CC2(F)F)C[C@H]1OC
|
CCCNC)CCC=O)N[C@@H]CNC=O)[C@H]CC3F)F)))))C[C@H]5OC
|
[C][C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C@H1][Ring1][N][O][C]
|
[C@@H]18CN4C[C@H]15.C7CC3=O.[C@H]19CC1(F)F.CCC6.N67C.C49=O.N38.O5C
| 0.105611
| 0.136213
| 0.046512
| 0.510354
| 0.006006
| 0.132098
| 0.04
| 0
| 0
| 0.07
| 0.107143
| 0.065645
| 0.205837
| 0.105704
| 0.0083
| 0.003052
| 0.348979
| 0.000031
| 0.095588
| 0.086957
| 0
| 0.000321
| -6.6
| -5.5
| -6.4
| -6.3
| -7
| 0.702709
|
O=[N+]([O-])c1ccc(NC[C@@H]2CCCS2)c2ncccc12
|
O=[N+][O-])ccccNC[C@@H]CCCS5)))))))cncccc%106
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#Branch2][N][C][C@@H1][C][C][C][S][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][P][Ring1][=Branch1]
|
O=[N+]([O-])c1ccc4c2ncccc12.[C@@H]15CCCS1.N34.C35
| 0.245211
| 0.340151
| 0.121739
| 0.526255
| 0.001207
| 0.272245
| 0.06
| 0
| 0.010436
| 0.08
| 0.073044
| 0.107148
| 0.167521
| 0.097263
| 0.273861
| 0.108305
| 0.373007
| 0.000269
| 0.153226
| 0.133858
| 0
| 0.061927
| -8.2
| -6.6
| -7.5
| -7.5
| -7.7
| 0.689374
|
CC(C)NC(=O)CN[C@@H](CNC(=O)c1ccoc1Cl)C(C)C
|
CCC)NC=O)CN[C@@H]CNC=O)cccoc5Cl)))))))))CC)C
|
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][Cl][C][Branch1][C][C][C]
|
[C@H]6(C7)C(C)C.c18ccoc1Cl.C2(=O)C5.CC4C.C38=O.N24.N56.N37
| 0.298039
| 0.007153
| 0.065574
| 0.517172
| 0.004588
| 0.40572
| 0.01
| 0
| 0
| 0
| 0.066392
| 0.063255
| 0.149206
| 0.450533
| 0.132862
| 0.018027
| 0.359282
| 0.045205
| 0.090909
| 0.10687
| 0
| 0.008419
| -6.9
| -6.4
| -7.9
| -7
| -7.2
| 0.678842
|
C#CCNC(=O)CCN1CCN(C(=O)OC(C)(C)C)CC1(C)C
|
C#CCNC=O)CCNCCNC=O)OCC)C)C))))CC6C)C
|
[C][#C][C][N][C][=Branch1][C][=O][C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][Branch1][C][C][C]
|
N17CCN4CC1(C)C.C3(=O)CC7.C5(C)(C)C.C#CC6.C24=O.N36.O25
| 0.138889
| 0.005907
| 0.03937
| 0.50882
| 0.002771
| 0.120886
| 0.01
| 0
| 0
| 0.01
| 0.094491
| 0.067612
| 0.162373
| 0.100605
| 0.007278
| 0.008723
| 0.346661
| 0.000427
| 0.114504
| 0.097015
| 0
| 0.000033
| -7.3
| -6.1
| -5
| -6.7
| -6.5
| 0.795764
|
CN1CCO[C@@H](C(=O)N2C[C@H]3CN(C/C(Cl)=C/Cl)C[C@H]3C2)C1
|
CNCCO[C@@H]C=O)NC[C@H]CNC/CCl)=C/Cl))))C[C@H]5C8)))))))))C6
|
[C][N][C][C][O][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][Branch2][C][/C][Branch1][C][Cl][=C][/Cl][C][C@H1][Ring1][#Branch2][C][Ring1][=N][C][Ring2][Ring1][Branch1]
|
N14C[C@@H]2CN5C[C@@H]2C1.CN1CCO[C@@H]6C1.C5/C(Cl)=C/Cl.C46=O
| 0.093333
| 0.247121
| 0.023077
| 0.505688
| 0.016461
| 0.003891
| 0.01
| 0
| 0
| 0.01
| 0.076696
| 0.067562
| 0.205638
| 0.003801
| 0.006773
| 0.002404
| 0.341929
| 0.000001
| 0.105263
| 0.049645
| 0
| 0.013541
| -7.5
| -6.9
| -7.2
| -7
| -7.2
| 0.763353
|
COC[C@@H](OC)C(=O)NC[C@H](O)CNC(=O)c1cccn1C
|
COC[C@@H]OC))C=O)NC[C@H]O)CNC=O)ccccn5C
|
[C][O][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C]
|
C4[C@@H]5C2=O.c18cccn1C.C6[C@H](O)C7.C38=O.CO4.O5C.N26.N37
| 0.222222
| 0.007793
| 0.07377
| 0.521731
| 0.001358
| 0.486747
| 0.01
| 0
| 0
| 0
| 0.059524
| 0.07781
| 0.197655
| 0.719853
| 0.146826
| 0.000168
| 0.366171
| 0
| 0.115385
| 0.106061
| 0
| 0.008423
| -6.1
| -5.6
| -6.1
| -6.2
| -6.4
| 0.536684
|
CN1CC(=O)Nc2cnc(N3CC(=O)N(C4CC4)C(=O)C3)nc21
|
CNCC=O)NccncNCC=O)NCCC3)))C=O)C6))))))nc6%10
|
[C][N][C][C][=Branch1][C][=O][N][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][O][N][=C][Ring1][P][Ring2][Ring1][=Branch1]
|
CN1CC(=O)Nc2cnc5nc21.N15CC(=O)N6C(=O)C1.C16CC1
| 0.14966
| 0.117239
| 0.097561
| 0.518401
| 0.002097
| 0.494479
| 0.13
| 0
| 0.000553
| 0.02
| 0.093386
| 0.13944
| 0.132743
| 0.727823
| 0.120087
| 0.000306
| 0.36114
| 0
| 0.128788
| 0.12782
| 0
| 0.052638
| -8.4
| -6.6
| -7.2
| -8.6
| -8.6
| 0.713344
|
C[C@H](O)CNC[C@]1(C)CCN(C(=O)c2c[nH]c(C(N)=O)c2)C1
|
C[C@H]O)CNC[C@]C)CCNC=O)cc[nH]cCN)=O))c5))))))C5
|
[C][C@H1][Branch1][C][O][C][N][C][C@][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C][Ring1][S]
|
[C@@]18(C)CCN3C1.c17c[nH]c6c1.C[C@H](O)C4.C37=O.C6(N)=O.N45.C58
| 0.313725
| 0.133774
| 0.082645
| 0.521589
| 0.004273
| 0.545178
| 0.06
| 0
| 0
| 0.02
| 0.111812
| 0.087447
| 0.212801
| 0.645497
| 0.146826
| 0.001223
| 0.365957
| 0
| 0.124031
| 0.131783
| 0
| 0.008365
| -7.8
| -7.3
| -7.9
| -7.8
| -7.1
| 0.589464
|
C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)[C@H]2COC(=O)N2)CC1
|
C[C@@H]C=O)NCCC3)))))NCCNC=O)[C@H]COC=O)N5))))))CC6
|
[C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C]
|
N15CCN4CC1.[C@H]17COC(=O)N1.C[C@H]5C3=O.C16CC1.C47=O.N36
| 0.108844
| 0.279508
| 0.03937
| 0.508216
| 0.002992
| 0.484627
| 0.07
| 0
| 0
| 0.01
| 0.117851
| 0.094491
| 0.171521
| 0.58207
| 0.007967
| 0.000178
| 0.345748
| 0
| 0.106061
| 0.072993
| 0
| 0.012774
| -7.8
| -7
| -7.7
| -7.9
| -7
| 0.68817
|
CCC[C@@H](C)C(=O)N1CCC2(CC1)CN(C(=O)C1(C)CCCC1)C2
|
CCC[C@@H]C)C=O)NCCCCC6))CNC=O)CC)CCCC5))))))C4
|
[C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C]
|
N13CCC2(CC1)CN4C2.CCC[C@@H](C)C3=O.C15(C)CCCC1.C45=O
| 0.132013
| 0.30266
| 0.030075
| 0.504896
| 0.011682
| 0.009073
| 0
| 0
| 0
| 0
| 0.109734
| 0.065339
| 0.180015
| 0.003256
| 0.008864
| 0.048743
| 0.340731
| 0
| 0.110294
| 0.085714
| 0
| 0
| -7.6
| -6.5
| -8.2
| -6.5
| -7.7
| 0.789862
|
Cc1cncc(C)c1C(=O)N[C@@H]1CCN(CC(N)=O)[C@H](C)C1
|
CccnccC)c6C=O)N[C@@H]CCNCCN)=O)))[C@H]C)C6
|
[C][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C@H1][Branch1][C][C][C][Ring1][O]
|
Cc1cncc(C)c15.[C@@H]14CCN3[C@H](C)C1.C3C(N)=O.C25=O.N24
| 0.222222
| 0.143076
| 0.10084
| 0.524893
| 0.035436
| 0.533392
| 0.09
| 0
| 0
| 0.02
| 0.133609
| 0.091017
| 0.206897
| 0.594058
| 0.151521
| 0.004995
| 0.37095
| 0.000257
| 0.124031
| 0.123077
| 0
| 0.013599
| -8.1
| -6.1
| -7.9
| -8.1
| -7.3
| 0.859601
|
CCc1ccc(F)cc1C(=O)N1C[C@H]2CN(CC3CC3)C[C@@]2(C)C1
|
CCccccF)cc6C=O)NC[C@H]CNCCCC3))))C[C@@]5C)C8
|
[C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C@@][Ring1][=Branch2][Branch1][C][C][C][Ring1][=N]
|
N14C[C@H]2CN5C[C@@]2(C)C1.c18ccc(F)cc16.C46=O.C17CC1.CC8.C57
| 0.307692
| 0.134595
| 0.104
| 0.519796
| 0.821078
| 0.000405
| 0.01
| 0
| 0
| 0.01
| 0.121566
| 0.110782
| 0.333333
| 0.000248
| 0.142479
| 0.02645
| 0.363248
| 0
| 0.160305
| 0.133333
| 0
| 0.000639
| -8.7
| -6.7
| -6
| -8.5
| -7.7
| 0.846356
|
Cc1nc(CN2C[C@H]3C[C@H]2[C@H]3NC(=O)c2csnc2C)c(C)o1
|
CcncCNC[C@H]C[C@H]5[C@H]4NC=O)ccsnc5C)))))))))))))))cC)o5
|
[C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][S][N][=C][Ring1][Branch1][C][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1]
|
Cc1nc8c(C)o1.N15C[C@H]2C[C@H]1[C@H]26.c17csnc1C.C47=O.C58.N46
| 0.243728
| 0.006295
| 0.088
| 0.52979
| 0.017206
| 0.261363
| 0.01
| 0
| 0.000001
| 0.01
| 0.099245
| 0.090196
| 0.169361
| 0.227533
| 0.377964
| 0.023632
| 0.378349
| 0.189691
| 0.111111
| 0.143939
| 0
| 0.132862
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.927787
|
CCCCN(C)C(=O)CS[C@@H]1CCC[C@H](OC)C1
|
CCCCNC)C=O)CS[C@@H]CCC[C@H]OC))C6
|
[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C@@H1][C][C][C][C@H1][Branch1][Ring1][O][C][C][Ring1][Branch2]
|
[C@@H]16CCC[C@H]3C1.CCCC4.C2(=O)C5.N24C.S56.O3C
| 0.139535
| 0.006447
| 0.016807
| 0.503497
| 0.000972
| 0.00106
| 0.01
| 0
| 0
| 0
| 0.144216
| 0.06055
| 0.204831
| 0.000779
| 0.008634
| 0.019297
| 0.338617
| 0
| 0.097561
| 0.079365
| 0
| 0.000354
| -5.7
| -5.3
| -6.4
| -6.2
| -6.1
| 0.714071
|
Cc1cc(CN2CC[C@@H](NC(=O)c3cnon3)[C@@H](C)C2)cs1
|
CcccCNCC[C@@H]NC=O)ccnon5)))))))[C@@H]C)C6)))))))cs5
|
[C][C][=C][C][Branch2][Ring1][O][C][N][C][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1][C@@H1][Branch1][C][C][C][Ring1][#C][=C][S][Ring2][Ring1][Branch1]
|
N15CC[C@@H]6[C@@H](C)C1.Cc1cc8cs1.c17cnon1.C47=O.C58.N46
| 0.231884
| 0.333333
| 0.098361
| 0.526901
| 0.009815
| 0.280594
| 0.01
| 0
| 0.000003
| 0
| 0.108434
| 0.098668
| 0.230118
| 0.222646
| 0.341565
| 0.025221
| 0.373984
| 0.171896
| 0.138462
| 0.128788
| 0
| 0.10533
| -8.1
| -6.8
| -8.2
| -8.1
| -6.7
| 0.933681
|
O=C(O)c1nccc(N2CCCC[C@H]2C(=O)NCC(F)F)n1
|
O=CO)cncccNCCCC[C@H]6C=O)NCCF)F)))))))))))n6
|
[O][=C][Branch1][C][O][C][=N][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][F][=N][Ring2][Ring1][Ring1]
|
c17nccc5n1.N15CCCC[C@H]16.C4C(F)F.O=C7O.C36=O.N34
| 0.170213
| 0.118638
| 0.090909
| 0.520886
| 0.001302
| 0.565007
| 0.02
| 0
| 0.00378
| 0.02
| 0.084337
| 0.082322
| 0.185008
| 0.685033
| 0.164521
| 0.006099
| 0.364894
| 0.001441
| 0.106061
| 0.088889
| 0
| 0.046736
| -7.6
| -6.8
| -8.4
| -7.5
| -7.1
| 0.83875
|
O=C(O)c1cccc(-c2nc(Cn3ccnc3)cs2)c1
|
O=CO)ccccc-cncCnccnc5))))))cs5)))))c6
|
[O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][S][Ring1][O][=C][Ring1][P]
|
c14cccc7c1.c17nc6cs1.n15ccnc1.O=C4O.C56
| 0.143369
| 0.353553
| 0.172727
| 0.545851
| 0.001681
| 0.244066
| 0.03
| 0.000075
| 0.099013
| 0.01
| 0.016541
| 0.097889
| 0.091728
| 0.143847
| 0.08812
| 0.045571
| 0.402619
| 0.013647
| 0.153226
| 0.107692
| 0
| 0.007025
| -8
| -6.9
| -8.4
| -7.9
| -8.3
| 0.799997
|
Cc1ncc(CC(=O)N2CC[C@H](NC(=O)c3[nH]ccc3C)[C@@H](C)C2)o1
|
CcnccCC=O)NCC[C@H]NC=O)c[nH]ccc5C))))))))[C@@H]C)C6))))))))o5
|
[C][C][=N][C][=C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][C@@H1][Branch1][C][C][C][Ring1][S][O][Ring2][Ring1][Branch2]
|
N14CC[C@H]6[C@@H](C)C1.Cc1ncc8o1.c17[nH]ccc1C.C8C4=O.C57=O.N56
| 0.247423
| 0.408248
| 0.110236
| 0.523569
| 0.004265
| 0.553486
| 0.07
| 0
| 0
| 0.06
| 0.11236
| 0.112855
| 0.234935
| 0.576997
| 0.382546
| 0.023215
| 0.368948
| 0.015355
| 0.139706
| 0.155556
| 0
| 0.01309
| -9.4
| -8
| -8.6
| -7.6
| -8.1
| 0.88508
|
c1cncc(OC[C@@H]2CC[C@@H]3[C@@H](CCN3Cc3cnc[nH]3)O2)c1
|
ccnccOC[C@@H]CC[C@@H][C@@H]CCN5Cccnc[nH]5)))))))))O6))))))))c6
|
[C][=C][N][=C][C][Branch2][Ring1][#Branch2][O][C][C@@H1][C][C][C@@H1][C@@H1][Branch1][=C][C][C][N][Ring1][Branch1][C][C][=C][N][=C][NH1][Ring1][Branch1][O][Ring1][#C][=C][Ring2][Ring1][#Branch1]
|
[C@@H]17CC[C@@H]2[C@@H](CCN26)O1.c1cncc5c1.c18cnc[nH]1.O45.C47.C68
| 0.20202
| 0.115014
| 0.085271
| 0.519229
| 0.141153
| 0.178442
| 0.13
| 0
| 0
| 0.01
| 0.076139
| 0.101895
| 0.281595
| 0.121358
| 0.333333
| 0.021102
| 0.36239
| 0.053727
| 0.132353
| 0.123188
| 0
| 0.06727
| -8.3
| -7
| -8
| -7.7
| -7.3
| 0.914419
|
Cn1cc(C(=O)N[C@H]2[C@H]3C[C@H]2N(C(=O)Cc2ccc[nH]2)C3)n(C)c1=O
|
CnccC=O)N[C@H][C@H]C[C@H]4NC=O)Ccccc[nH]5)))))))C5))))))))nC)c5=O
|
[C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O]
|
Cn1cc7n(C)c1=O.[C@H]16[C@H]2C[C@H]1N5C2.c18ccc[nH]1.C5(=O)C8.C47=O.N46
| 0.2
| 0.007268
| 0.093023
| 0.522053
| 0.004648
| 0.546022
| 0.05
| 0
| 0
| 0
| 0.087912
| 0.121784
| 0.19256
| 0.654427
| 0.406558
| 0.000701
| 0.366658
| 0
| 0.139706
| 0.130435
| 0
| 0.07686
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.792902
|
C=C[C@](C)(O)CC(=O)N[C@H](C)CCCCNCc1ccc(C)c(C)c1
|
C=C[C@]C)O)CC=O)N[C@H]C)CCCCNCccccC)cC)c6
|
[C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2]
|
C=C[C@](C)(O)CC2=O.c16ccc(C)c(C)c1.[C@@H]3(C)CCCC4.N23.N45.C56
| 0.418605
| 0.007112
| 0.103175
| 0.521695
| 0.003674
| 0.151849
| 0
| 0
| 0
| 0
| 0.059861
| 0.075137
| 0.276094
| 0.051871
| 0.123116
| 0.095556
| 0.366116
| 0
| 0.116788
| 0.149254
| 0
| 0
| -7.8
| -5.3
| -7.6
| -7.3
| -7.2
| 0.425043
|
CCCNC(=O)c1cccc(CNC(=O)c2cnco2)c1
|
CCCNC=O)cccccCNC=O)ccnco5))))))))c6
|
[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][=C][Ring1][#C]
|
c18cccc9c1.c17cnco1.CCC5.C38=O.C47=O.N35.C69.N46
| 0.313725
| 0.156526
| 0.13913
| 0.532944
| 0.000491
| 0.510705
| 0.01
| 0
| 0.000451
| 0
| 0.01991
| 0.103207
| 0.156667
| 0.502361
| 0.331918
| 0.018944
| 0.383116
| 0.172397
| 0.141732
| 0.123077
| 0
| 0.176516
| -7.6
| -6.9
| -8.5
| -7.4
| -8.7
| 0.847314
|
Cc1cc(CN2CCC[C@@H](NC(=O)[C@H]3COCCN3C)C2)on1
|
CcccCNCCC[C@@H]NC=O)[C@H]COCCN6C)))))))))C6)))))))on5
|
[C][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][Ring1][S][O][N][=Ring2][Ring1][=Branch1]
|
N15CCC[C@@H]6C1.[C@H]17COCCN1C.Cc1cc8on1.C47=O.C58.N46
| 0.176871
| 0.288675
| 0.070313
| 0.519096
| 0.02442
| 0.285034
| 0.01
| 0
| 0
| 0.01
| 0.098097
| 0.095342
| 0.187793
| 0.245991
| 0.143076
| 0.002323
| 0.362189
| 0.000005
| 0.135338
| 0.085714
| 0
| 0.001434
| -7.5
| -6.3
| -7.5
| -7.6
| -7.8
| 0.864873
|
CCC[C@H](C)CCCC(=O)NCCNCCCOC(C)C
|
CCC[C@H]C)CCCC=O)NCCNCCCOCC)C
|
[C][C][C][C@H1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][O][C][Branch1][C][C][C]
|
CCC[C@H](C)CCCC1=O.C6CC2.C4C5.C3(C)C.N14.N56.O23
| 0.192593
| 0.00004
| 0.015748
| 0.511582
| 0.001705
| 0.03381
| 0
| 0
| 0
| 0
| 0.059748
| 0.026427
| 0.186301
| 0.016264
| 0.007376
| 0.04887
| 0.350835
| 0
| 0.043796
| 0.058824
| 0
| 0
| -5.2
| -4.1
| -4.9
| -5.7
| -5.7
| 0.484646
|
COCCO[C@@H]1COCC[C@@H]1N[C@@H](C)C1(Br)CC1
|
COCCO[C@@H]COCC[C@@H]6N[C@@H]C)CBr)CC3
|
[C][O][C][C][O][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][Branch1][C][Br][C][C][Ring1][Ring2]
|
[C@@H]14COCC[C@@H]16.C17(Br)CC1.C2C3.[C@@H]57C.CO2.O34.N56
| 0.156863
| 0.101598
| 0.008333
| 0.505078
| 0.004636
| 0.005875
| 0.03
| 0
| 0
| 0
| 0.136505
| 0.047816
| 0.22029
| 0.006168
| 0.00715
| 0.006296
| 0.341006
| 0.000033
| 0.062992
| 0.088
| 0
| 0.001796
| -5.5
| -5.1
| -6
| -5.7
| -5.4
| 0.572193
|
CCCC(=O)N[C@@H](C)[C@@H]1CCCN(c2ccnc(C(C)(C)C)n2)C1
|
CCCC=O)N[C@@H]C)[C@@H]CCCNcccncCC)C)C))n6))))))C6
|
[C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][Ring1][S]
|
[C@@H]17CCCN5C1.c15ccnc6n1.CCCC3=O.C6(C)(C)C.[C@@H]47C.N34
| 0.208333
| 0.125935
| 0.07874
| 0.517792
| 0.010576
| 0.102558
| 0.02
| 0
| 0
| 0.08
| 0.117647
| 0.094145
| 0.231481
| 0.040718
| 0.156526
| 0.074906
| 0.360218
| 0
| 0.126866
| 0.109489
| 0
| 0
| -7.8
| -6.3
| -8
| -7.9
| -7.9
| 0.898673
|
C=C(C)CN1CC[C@@H](NC(=O)C(C)(C)CS(C)(=O)=O)[C@@H](O)C1
|
C=CC)CNCC[C@@H]NC=O)CC)C)CSC)=O)=O))))))[C@@H]O)C6
|
[C][=C][Branch1][C][C][C][N][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C@@H1][Branch1][C][O][C][Ring2][Ring1][C]
|
C2(=O)C(C)(C)CS(C)(=O)=O.N13CC[C@@H]4[C@@H](O)C1.C=C(C)C3.N24
| 0.177778
| 0.005477
| 0.066667
| 0.260208
| 0.003175
| 0.489992
| 0.02
| 0
| 0
| 0.03
| 0.137674
| 0.074519
| 0.169872
| 0.520351
| 0.007882
| 0.001759
| 0.348759
| 0
| 0.126984
| 0.091603
| 0
| 0.000079
| -6.9
| -5.5
| -6.5
| -6.3
| -6.5
| 0.67798
|
CNC(=O)CNCCCNC(=O)COCCCOC
|
CNC=O)CNCCCNC=O)COCCCOC
|
[C][N][C][=Branch1][C][=O][C][N][C][C][C][N][C][=Branch1][C][=O][C][O][C][C][C][O][C]
|
C1(=O)C6.C7CC8.C2(=O)C3.C4CC5.CN1.N67.N28.O34.O5C
| 0.151515
| 0.000048
| 0.024793
| 0.507471
| 0.002485
| 0.416267
| 0
| 0
| 0
| 0
| 0.030812
| 0.0284
| 0.146479
| 0.548914
| 0.006268
| 0.000158
| 0.344623
| 0
| 0.045455
| 0.05303
| 0
| 0.000596
| -4.9
| -4.8
| -4.9
| -5
| -5.6
| 0.392729
|
C[C@H](NC(=O)[C@@H]1CCCC[C@]1(C)N)c1nnc2n1CCC2
|
C[C@H]NC=O)[C@@H]CCCC[C@]6C)N)))))))))cnncn5CCC5
|
[C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][C][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1]
|
[C@@H]15CCCC[C@]1(C)N.c16nnc2n1CCC2.C[C@H]46.C35=O.N34
| 0.190476
| 0.266207
| 0.056911
| 0.527842
| 0.004095
| 0.466124
| 0
| 0
| 0
| 0
| 0.134119
| 0.061458
| 0.189055
| 0.504106
| 0.152202
| 0.009642
| 0.375406
| 0.005591
| 0.082707
| 0.090226
| 0
| 0.003091
| -8.2
| -7.6
| -7.8
| -7.7
| -7.1
| 0.878894
|
C[C@H]1[C@H](C(=O)NCCCc2ccccc2)CCN1C(=O)OC(C)(C)C
|
C[C@H][C@H]C=O)NCCCcccccc6)))))))))))CCN5C=O)OCC)C)C
|
[C][C@H1][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
|
C[C@H]1[C@H]8CCN15.c19ccccc1.C7CC9.C6(C)(C)C.C48=O.C35=O.N47.O36
| 0.301075
| 0.167218
| 0.102362
| 0.509877
| 0.00076
| 0.109335
| 0
| 0
| 0
| 0
| 0.101124
| 0.116117
| 0.221198
| 0.0411
| 0.150186
| 0.081253
| 0.348259
| 0.000001
| 0.175573
| 0.148148
| 0
| 0.000006
| -8.9
| -6.5
| -8.4
| -7.9
| -8.4
| 0.831646
|
COCC(=O)N(C)CC(=O)N(C)[C@@H](C)CNC(=O)c1occc1C
|
COCC=O)NC)CC=O)NC)[C@@H]C)CNC=O)coccc5C
|
[C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C]
|
c19occc1C.C5C2=O.C6C3=O.[C@H]7(C)C8.N26C.N37C.C49=O.CO5.N48
| 0.229391
| 0.007446
| 0.071429
| 0.519635
| 0.000472
| 0.492319
| 0.02
| 0
| 0
| 0.02
| 0.056818
| 0.067991
| 0.170472
| 0.639635
| 0.148886
| 0.002201
| 0.363004
| 0.000001
| 0.11194
| 0.119403
| 0
| 0.002385
| -7.6
| -6.2
| -5.3
| -7
| -6.8
| 0.733854
|
COC(=O)[C@H]1[C@H](O)CCCN1C(=O)C(=O)Nc1ccc(C)nc1
|
COC=O)[C@H][C@H]O)CCCN6C=O)C=O)NccccC)nc6
|
[C][O][C][=Branch1][C][=O][C@H1][C@H1][Branch1][C][O][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1]
|
[C@H]16[C@H](O)CCCN13.c15ccc(C)nc1.C3(=O)C4=O.C26=O.CO2.N45
| 0.231884
| 0.150186
| 0.107438
| 0.51807
| 0.000066
| 0.548838
| 0.02
| 0
| 0.000007
| 0
| 0.121349
| 0.101666
| 0.226415
| 0.723315
| 0.163045
| 0.001104
| 0.360639
| 0
| 0.121212
| 0.128788
| 0
| 0.087558
| -7.9
| -6.3
| -7.6
| -7.2
| -7.6
| 0.579248
|
CCC(C)(C)C(=O)N[C@@H]1CN(C[C@H](O)COC)C[C@H]1O
|
CCCC)C)C=O)N[C@@H]CNC[C@H]O)COC)))))C[C@H]5O
|
[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=Branch2][C][C@H1][Branch1][C][O][C][O][C][C][C@H1][Ring1][O][O]
|
CCC(C)(C)C2=O.[C@@H]15CN4C[C@H]1O.C4[C@H](O)C3.N25.O3C
| 0.222222
| 0.006105
| 0.033333
| 0.506958
| 0.004776
| 0.460412
| 0
| 0
| 0
| 0
| 0.12025
| 0.057467
| 0.193492
| 0.436517
| 0.007791
| 0.000592
| 0.343847
| 0
| 0.078125
| 0.094488
| 0
| 0.000077
| -6.7
| -5
| -6.4
| -6.2
| -6.6
| 0.593251
|
CCOC(=O)NCC(=O)NCCOc1ccc(F)c(F)c1
|
CCOC=O)NCC=O)NCCOccccF)cF)c6
|
[C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]
|
c17ccc(F)c(F)c1.C8C4=O.C23=O.C9C6.CC5.O25.N38.N49.O67
| 0.263566
| 0.008945
| 0.121739
| 0.522059
| 0.000663
| 0.336671
| 0.01
| 0
| 0.005586
| 0
| 0.020378
| 0.089616
| 0.191489
| 0.347937
| 0.138429
| 0.008224
| 0.366667
| 0.031454
| 0.108527
| 0.133858
| 0
| 0.037364
| -6.8
| -5.9
| -6.6
| -6.5
| -6.9
| 0.74222
|
CNC(=O)CC(=O)N[C@@H]1CN(CC(=O)NC)C[C@H]1OC
|
CNC=O)CC=O)N[C@@H]CNCC=O)NC))))C[C@H]5OC
|
[C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][#Branch2][O][C]
|
[C@@H]17CN6C[C@H]15.C2(=O)CC3=O.C6C4=O.CN2.N37.N4C.O5C
| 0.101449
| 0.006336
| 0.033058
| 0.509211
| 0.007259
| 0.432879
| 0.01
| 0
| 0.000001
| 0.02
| 0.092105
| 0.05867
| 0.169697
| 0.652359
| 0.00823
| 0.000011
| 0.347252
| 0
| 0.085938
| 0.085271
| 0
| 0.004754
| -6.7
| -5.7
| -6.2
| -6.7
| -6.1
| 0.476229
|
CCc1oc(C(=O)N[C@@H]2C[C@H]2CC(C)C)cc1C(=O)OC
|
CCcocC=O)N[C@@H]C[C@H]3CCC)C))))))))cc5C=O)OC
|
[C][C][C][O][C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][Branch1][C][C][C][=C][C][=Ring1][#C][C][=Branch1][C][=O][O][C]
|
c18oc6cc17.[C@@H]15C[C@H]19.C9C(C)C.C46=O.C37=O.CC8.N45.O3C
| 0.248062
| 0.163045
| 0.066667
| 0.515056
| 0.001085
| 0.225314
| 0.01
| 0
| 0
| 0
| 0.107976
| 0.082972
| 0.221071
| 0.131181
| 0.15831
| 0.054869
| 0.356085
| 0.006889
| 0.100775
| 0.125984
| 0
| 0.020852
| -7.4
| -6.3
| -5.4
| -7.1
| -7.1
| 0.818854
|
COC[C@@]1(CO)CCN(Cc2cc(F)cc(Cl)c2)C1
|
COC[C@@]CO))CCNCcccF)ccCl)c6)))))))C5
|
[C][O][C][C@@][Branch1][Ring1][C][O][C][C][N][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S]
|
c17cc(F)cc(Cl)c1.[C@]156CCN4C1.CO3.C35.C6O.C47
| 0.320675
| 0.127803
| 0.087719
| 0.513098
| 0.009149
| 0.002232
| 0.01
| 0
| 0.000166
| 0.02
| 0.07785
| 0.087895
| 0.217913
| 0.00191
| 0.108956
| 0.01299
| 0.353126
| 0.000008
| 0.131148
| 0.139344
| 0
| 0.052221
| -6.9
| -5.4
| -6.9
| -7.1
| -7.3
| 0.902007
|
CCOCC(C)(C)CNC(=O)NCC1(CCOC)CCC1
|
CCOCCC)C)CNC=O)NCCCCOC))))CCC4
|
[C][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][Branch1][C][C][O][C][C][C][C][Ring1][Branch2]
|
C5C(C)(C)C7.C19%10CCC1.C23=O.C%10C6.CC4.O45.N27.N38.C89.O6C
| 0.144928
| 0.006982
| 0.024
| 0.509474
| 0.003041
| 0.091379
| 0
| 0
| 0
| 0
| 0.093628
| 0.049076
| 0.147034
| 0.059495
| 0.007168
| 0.032857
| 0.34765
| 0.000043
| 0.067669
| 0.091603
| 0
| 0
| -5.9
| -4.8
| -5
| -5.6
| -6.4
| 0.651664
|
CCCCC(=O)N1CCO[C@H](CNC(=O)CCC(C)(F)F)C1
|
CCCCC=O)NCCO[C@H]CNC=O)CCCC)F)F)))))))C6
|
[C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][F][F][C][Ring1][S]
|
C3(=O)CCC(C)(F)F.N12CCO[C@H]5C1.CCCCC2=O.C45.N34
| 0.125
| 0.006179
| 0.07377
| 0.510937
| 0.001212
| 0.09627
| 0
| 0
| 0
| 0.01
| 0.078556
| 0.064327
| 0.167076
| 0.064831
| 0.007544
| 0.016702
| 0.34986
| 0.005324
| 0.08209
| 0.073529
| 0
| 0.001004
| -7
| -5.8
| -7.1
| -6.7
| -6.9
| 0.743584
|
CN1CCN(C(=O)CN2CCOC2=O)[C@H](CN)C1
|
CNCCNC=O)CNCCOC5=O))))))))[C@H]CN))C6
|
[C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][O][C][Ring1][Branch1][=O][C@H1][Branch1][Ring1][C][N][C][Ring1][P]
|
CN1CCN3[C@H]5C1.N14CCOC1=O.C3(=O)C4.C5N
| 0.139535
| 0.113285
| 0.052174
| 0.508661
| 0.002715
| 0.377736
| 0.05
| 0
| 0.000114
| 0
| 0.087254
| 0.107266
| 0.172285
| 0.380895
| 0.006625
| 0.000071
| 0.346421
| 0
| 0.153846
| 0.088
| 0
| 0.00535
| -6.3
| -5.3
| -4.3
| -6.2
| -5.4
| 0.667412
|
C[C@@H]1C[C@@H](NC(=O)NCc2ccc(C(=O)O)c(C3CC3)n2)CO1
|
C[C@@H]C[C@@H]NC=O)NCccccC=O)O))cCCC3)))n6))))))))))CO5
|
[C][C@@H1][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][N][C][O][Ring2][Ring1][=Branch1]
|
c19ccc8c%10n1.C[C@@H]1C[C@@H]7CO1.C45=O.C8(=O)O.C1%10CC1.N47.N56.C69
| 0.212766
| 0.357771
| 0.08871
| 0.521286
| 0.003583
| 0.558415
| 0.02
| 0
| 0
| 0
| 0.118082
| 0.095061
| 0.208333
| 0.650237
| 0.157893
| 0.017536
| 0.365499
| 0.005927
| 0.11194
| 0.119403
| 0
| 0.070171
| -8.1
| -6.8
| -8.1
| -8.2
| -8.1
| 0.765692
|
CCCS(=O)(=O)CCN1CCCCc2ccc(OC)cc21
|
CCCS=O)=O)CCNCCCCccccOC))cc6%11
|
[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][=N]
|
N14CCCCc2ccc3cc21.CCCS(=O)(=O)CC4.O3C
| 0.298039
| 0.148248
| 0.140351
| 0.261698
| 0.001185
| 0.02465
| 0.02
| 0
| 0
| 0
| 0.072153
| 0.129099
| 0.32159
| 0.014771
| 0.142689
| 0.030678
| 0.35101
| 0.000083
| 0.210084
| 0.16
| 0
| 0.005494
| -7.1
| -5.4
| -7.7
| -7.2
| -7.1
| 0.81014
|
CN(CCN(C)C(=O)Cn1cccn1)C(=O)CN1CCOCC1=O
|
CNCCNC)C=O)Cncccn5))))))))))C=O)CNCCOCC6=O
|
[C][N][Branch2][Ring1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][=O]
|
N17CCOCC1=O.n16cccn1.C2(=O)C6.C3(=O)C7.CN34.C4C5.N25C
| 0.175084
| 0.134595
| 0.069767
| 0.516072
| 0.001439
| 0.517348
| 0.07
| 0
| 0
| 0
| 0.070675
| 0.101065
| 0.157218
| 0.554192
| 0.133225
| 0.000103
| 0.35762
| 0
| 0.151515
| 0.100719
| 0
| 0.01179
| -6.8
| -5.8
| -7.1
| -6.4
| -7
| 0.614398
|
CCc1ccc(CNCC[C@@H]2CN(C(=O)C3CC3)C[C@H]2C)cc1
|
CCccccCNCC[C@@H]CNC=O)CCC3))))C[C@H]5C))))))))))cc6
|
[C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][C@@H1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C@H1][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Branch1]
|
c19ccc%10cc1.[C@@H]18CN4C[C@H]1C.C6C8.C47=O.C17CC1.CC9.C5%10.N56
| 0.372093
| 0.393029
| 0.105691
| 0.513065
| 0.006841
| 0.002333
| 0.04
| 0
| 0
| 0.01
| 0.118459
| 0.106593
| 0.279793
| 0.001169
| 0.152754
| 0.032462
| 0.353076
| 0
| 0.153846
| 0.161538
| 0
| 0.000012
| -7.3
| -6.1
| -8.2
| -7.4
| -8.5
| 0.783748
|
Cc1cnc(CN2CCC[C@]2(CO)Cc2ccccc2)s1
|
CccncCNCCC[C@]5CO))Ccccccc6)))))))))))))s5
|
[C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][C@][Ring1][Branch1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2]
|
N13CCC[C@]145.Cc1cnc6s1.c17ccccc1.C36.C4O.C57
| 0.329412
| 0.387298
| 0.128205
| 0.514955
| 0.035354
| 0.005081
| 0.05
| 0
| 0
| 0.03
| 0.070435
| 0.112956
| 0.212658
| 0.002813
| 0.286299
| 0.029427
| 0.355932
| 0.000001
| 0.196721
| 0.15748
| 0
| 0.082424
| -7.4
| -6
| -7.9
| -7.1
| -7.8
| 0.922105
|
COC1CCN(CCNc2cc(C)nc(C3CC3)n2)CC1
|
COCCCNCCNcccC)ncCCC3)))n6)))))))))CC6
|
[C][O][C][C][C][N][Branch2][Ring1][=Branch1][C][C][N][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1]
|
c17cc(C)nc8n1.C14CCN5CC1.C5C6.C18CC1.CO4.N67
| 0.205128
| 0.309839
| 0.07377
| 0.524077
| 0.151851
| 0.038573
| 0.02
| 0
| 0
| 0.01
| 0.105409
| 0.091135
| 0.2038
| 0.026285
| 0.13722
| 0.018926
| 0.369716
| 0.00072
| 0.150794
| 0.097744
| 0
| 0.001991
| -7.4
| -6.7
| -7.3
| -7.3
| -7.4
| 0.870061
|
Cc1ncc(C(=O)N[C@H]2CCC[C@@H]2CNC(=O)c2nnn(C)n2)n1C
|
CcnccC=O)N[C@H]CCC[C@@H]5CNC=O)cnnnC)n5)))))))))))))))n5C
|
[C][C][=N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C]
|
Cc1ncc7n1C.[C@H]16CCC[C@@H]19.c18nnn(C)n1.C37=O.C48=O.N36.C59.N45
| 0.141026
| 0.349482
| 0.084615
| 0.52833
| 0.003792
| 0.468165
| 0.03
| 0
| 0
| 0.05
| 0.11236
| 0.095959
| 0.158046
| 0.676731
| 0.406558
| 0.000612
| 0.376143
| 0
| 0.115108
| 0.098592
| 0
| 0.008315
| -8.2
| -7.6
| -8.6
| -8.2
| -8.4
| 0.75873
|
CCc1cc(C)c(C(=O)N[C@@H]2[C@H]3C[C@H]2N(CC2=CCCCC2)C3)o1
|
CCcccC)cC=O)N[C@@H][C@H]C[C@H]4NCC=CCCCC6)))))))C5))))))))o5
|
[C][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][O][Ring2][Ring1][=Branch1]
|
c18cc(C)c7o1.[C@@H]16[C@H]2C[C@H]1N5C2.C5C1=CCCCC1.C47=O.CC8.N46
| 0.186667
| 0.006426
| 0.085271
| 0.51208
| 0.0332
| 0.021599
| 0
| 0
| 0
| 0
| 0.094809
| 0.093761
| 0.241002
| 0.007684
| 0.163108
| 0.065906
| 0.351588
| 0
| 0.124088
| 0.123188
| 0
| 0.000167
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.842143
|
CCCN(CC1CC1)C(=O)Nc1cc(C)cnc1OC
|
CCCNCCCC3))))C=O)NcccC)cnc6OC
|
[C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][O][C]
|
c17cc(C)cnc14.CCC5.N256.C18CC1.C23=O.C68.N37.O4C
| 0.235294
| 0.150849
| 0.095652
| 0.514447
| 0.00402
| 0.066749
| 0.03
| 0
| 0
| 0
| 0.11239
| 0.088158
| 0.235925
| 0.032121
| 0.150186
| 0.059281
| 0.355164
| 0.000251
| 0.12
| 0.128
| 0
| 0.028703
| -6.8
| -5.9
| -6.8
| -6.5
| -6.4
| 0.86914
|
Cc1nc(C)c(CN[C@@H]2CCN(C(=O)c3ncn(C)n3)[C@H]2C)o1
|
CcncC)cCN[C@@H]CCNC=O)cncnC)n5))))))[C@H]5C))))))))o5
|
[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C@H1][Ring1][=N][C][O][Ring2][Ring1][=Branch1]
|
Cc1nc(C)c8o1.[C@@H]16CCN4[C@H]1C.c17ncn(C)n1.C47=O.C58.N56
| 0.263736
| 0.332018
| 0.08871
| 0.532656
| 0.005405
| 0.435277
| 0.01
| 0
| 0
| 0.04
| 0.107143
| 0.103189
| 0.170147
| 0.595887
| 0.340151
| 0.00473
| 0.38268
| 0.000665
| 0.120301
| 0.12782
| 0
| 0.024378
| -7.9
| -7.1
| -7.8
| -7.7
| -7.8
| 0.897286
|
C[C@@H]1C[C@@H](CNc2ccc(C3(C#N)CCOCC3)cn2)CN1
|
C[C@@H]C[C@@H]CNccccCC#N))CCOCC6))))))cn6))))))))CN5
|
[C][C@@H1][C][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][=N][C][Branch1][Ring1][C][#N][C][C][O][C][C][Ring1][Branch2][C][=N][Ring1][=C][C][N][Ring2][Ring1][Branch1]
|
C17(C#N)CCOCC1.c15ccc7cn1.C[C@@H]1C[C@@H]6CN1.C46.N45
| 0.299625
| 0.290887
| 0.071429
| 0.529092
| 0.01485
| 0.264026
| 0.1
| 0
| 0
| 0.05
| 0.094118
| 0.086213
| 0.245524
| 0.190001
| 0.10957
| 0.021908
| 0.377294
| 0.05832
| 0.095588
| 0.119403
| 0
| 0.016965
| -7.4
| -7.2
| -8.2
| -7.9
| -8.7
| 0.890515
|
CCO[C@H](CN1C[C@@H]2CCN(C(=O)CC(C)C)[C@@H]2C1)C1CC1
|
CCO[C@H]CNC[C@@H]CCNC=O)CCC)C))))[C@@H]5C8)))))))))CCC3
|
[C][C][O][C@H1][Branch2][Ring1][#Branch2][C][N][C][C@@H1][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@@H1][Ring1][O][C][Ring1][=C][C][C][C][Ring1][Ring1]
|
N16C[C@@H]2CCN3[C@@H]2C1.C3(=O)CC(C)C.[C@H]57C6.C17CC1.CC4.O45
| 0.138889
| 0.32249
| 0.023256
| 0.503374
| 0.008612
| 0.002139
| 0
| 0
| 0
| 0.02
| 0.143066
| 0.071093
| 0.202119
| 0.00171
| 0.009504
| 0.012636
| 0.338432
| 0
| 0.106061
| 0.072993
| 0
| 0
| -6.9
| -5.6
| -6.9
| -6.7
| -6.3
| 0.723766
|
Cn1nnnc1CNCCNC(=O)[C@@H]1CCc2nncn2C1
|
Cnnnnc5CNCCNC=O)[C@@H]CCcnncn5C9
|
[C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2]
|
[C@@H]17CCc2nncn2C1.Cn1nnnc18.C5C6.C37=O.C48.N45.N36
| 0.180556
| 0.290887
| 0.054688
| 0.5436
| 0.009125
| 0.436318
| 0
| 0
| 0.000005
| 0.01
| 0.080566
| 0.079571
| 0.12945
| 0.658787
| 0.340151
| 0.000041
| 0.399217
| 0
| 0.095588
| 0.079137
| 0
| 0.003392
| -8.3
| -6.9
| -8.6
| -8.1
| -7.9
| 0.609236
|
Cc1cccc([C@@H](C)N[C@H](CNC(=O)CCc2nc[nH]n2)C2CC2)c1
|
Cccccc[C@@H]C)N[C@H]CNC=O)CCcnc[nH]n5))))))))))CCC3))))))c6
|
[C][C][=C][C][=C][C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][N][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][N][=C][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2]
|
Cc1cccc9c1.C3(=O)CC7.c17nc[nH]n1.[C@H]58C6.[C@H]49C.C18CC1.N45.N36
| 0.329749
| 0.406638
| 0.126984
| 0.529578
| 0.011105
| 0.53208
| 0.03
| 0
| 0
| 0.02
| 0.092737
| 0.107714
| 0.24159
| 0.402234
| 0.381
| 0.039455
| 0.378028
| 0.00714
| 0.138686
| 0.137681
| 0
| 0.000508
| -8.6
| -6.6
| -8
| -7.6
| -8.2
| 0.653423
|
CN(C)S(=O)(=O)CCC(=O)N1C[C@@H](CO)[C@@H](CO)C1
|
CNC)S=O)=O)CCC=O)NC[C@@H]CO))[C@@H]CO))C5
|
[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2]
|
S3(=O)(=O)CCC2=O.N12C[C@@H]4[C@@H]5C1.CN3C.C4O.C5O
| 0.211382
| 0.00564
| 0.061404
| 0.506718
| 0.000798
| 0.487166
| 0.01
| 0
| 0.000002
| 0.01
| 0.089392
| 0.066561
| 0.136483
| 0.592065
| 0.00715
| 0.000045
| 0.343486
| 0
| 0.134454
| 0.079365
| 0
| 0.001937
| -6.2
| -5.4
| -6
| -5.9
| -6.5
| 0.610046
|
Cc1conc1C(=O)N1CC[C@@]2(C1)CN(C1COC1)C(=O)CO2
|
Ccconc5C=O)NCC[C@@]C5)CNCCOC4))))C=O)CO6
|
[C][C][=C][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][=Branch1][C][=O][C][O][Ring1][N]
|
N13CC[C@@]2(C1)CN5C(=O)CO2.Cc1conc14.C15COC1.C34=O
| 0.178694
| 0.106602
| 0.079365
| 0.519103
| 0.000985
| 0.521673
| 0.01
| 0
| 0.000007
| 0
| 0.081781
| 0.093983
| 0.203233
| 0.511185
| 0.114442
| 0.001029
| 0.3622
| 0
| 0.102941
| 0.110294
| 0
| 0.066873
| -8.4
| -6.6
| -7.9
| -7.3
| -6.9
| 0.751454
|
Cc1[nH]ccc1C(=O)N1CCOC[C@@H]1CNC(=O)/C=C\C(C)(C)C
|
Cc[nH]ccc5C=O)NCCOC[C@@H]6CNC=O)/C=C\CC)C)C
|
[C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C]
|
N12CCOC[C@@H]17.Cc1[nH]ccc15.C=6C(C)(C)C.C3(=O)C=6.C25=O.C47.N34
| 0.224561
| 0.1396
| 0.087302
| 0.516184
| 0.001859
| 0.367598
| 0.05
| 0
| 0
| 0.03
| 0.091239
| 0.093098
| 0.20653
| 0.26644
| 0.133774
| 0.021271
| 0.357788
| 0.010328
| 0.126866
| 0.134328
| 0
| 0.000555
| -7.6
| -6.1
| -8
| -7.3
| -6.6
| 0.826377
|
CCc1noc([C@H]2CCCN(Cc3sccc3OC)C2)n1
|
CCcnoc[C@H]CCCNCcsccc5OC))))))))C6))))))n5
|
[C][C][C][=N][O][C][Branch2][Ring1][Branch1][C@H1][C][C][C][N][Branch1][O][C][C][S][C][=C][C][=Ring1][Branch1][O][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1]
|
[C@H]18CCCN5C1.c16noc8n1.c17sccc14.CC6.C57.O4C
| 0.21978
| 0.349215
| 0.081967
| 0.534686
| 0.224951
| 0.043652
| 0.02
| 0
| 0.000001
| 0.01
| 0.090709
| 0.105257
| 0.238961
| 0.022683
| 0.344447
| 0.05185
| 0.385748
| 0.000174
| 0.149606
| 0.130769
| 0
| 0.070494
| -7.4
| -7
| -7.5
| -7.2
| -7.5
| 0.849398
|
CC#CCN1C[C@@H]2C(CNC(=O)C34CCC(CC3)C4)[C@H]2C1
|
CC#CCNC[C@@H]CCNC=O)CCCCCC6))C5))))))))[C@H]3C6
|
[C][C][#C][C][N][C][C@@H1][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][C@H1][Ring1][=C][C][Ring1][P]
|
N16C[C@@H]2C9[C@H]2C1.C128CCC(CC1)C2.CC#CC6.C58=O.C79.N57
| 0.108844
| 0.085039
| 0.023256
| 0.505237
| 0.017164
| 0.001912
| 0.02
| 0
| 0
| 0
| 0.111111
| 0.048077
| 0.209424
| 0.001827
| 0.007278
| 0.006078
| 0.341246
| 0.000001
| 0.073529
| 0.065217
| 0
| 0.002319
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.800471
|
O=S(=O)(N[C@H]1CCc2ccccc2OC1)c1coc2ccccc12
|
O=S=O)N[C@H]CCcccccc6OC%11))))))))))))ccocccccc96
|
[O][=S][=Branch1][C][=O][Branch1][P][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
|
O=S3(=O)c1coc2ccccc12.[C@H]14CCc2ccccc2OC1.N34
| 0.231293
| 0.137419
| 0.194915
| 0.522232
| 0.000948
| 0.260959
| 0.04
| 0
| 0.000007
| 0.02
| 0.063617
| 0.136732
| 0.185022
| 0.133493
| 0.090225
| 0.077158
| 0.366928
| 0.003681
| 0.220472
| 0.147059
| 0
| 0.24202
| -9.6
| -8
| -9.7
| -9.4
| -8.1
| 0.793313
|
C[C@@H]1NC(=O)[C@H](CCC(=O)NC23CC(C(=O)N(C)C)(C2)C3)NC1=O
|
C[C@@H]NC=O)[C@H]CCC=O)NCCCC=O)NC)C)))C4)C4))))))))NC6=O
|
[C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][Ring2][Ring1][=Branch1][=O]
|
C[C@@H]1NC(=O)[C@H]8NC1=O.C126CC7(C1)C2.C8CC4=O.C57=O.N5(C)C.N46
| 0.136054
| 0.127437
| 0.03876
| 0.508923
| 0.002413
| 0.50701
| 0.03
| 0
| 0
| 0.02
| 0.127535
| 0.079797
| 0.133929
| 0.603272
| 0.007215
| 0.000154
| 0.346817
| 0
| 0.112782
| 0.128788
| 0
| 0.006387
| -8.3
| -7.5
| -8
| -8
| -8.7
| 0.591968
|
C=C[C@](C)(O)CC(=O)N1CC[C@@H](CCN=c2cc[nH]cc2C#N)C1
|
C=C[C@]C)O)CC=O)NCC[C@@H]CCN=ccc[nH]cc6C#N)))))))))))C5
|
[C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][C][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N][C][Ring1][S]
|
C4CN=c1cc[nH]cc1C#N.C=C[C@](C)(O)CC3=O.N13CC[C@@H]4C1
| 0.238596
| 0.125446
| 0.078125
| 0.516069
| 0.006999
| 0.583415
| 0.12
| 0
| 0
| 0.02
| 0.084559
| 0.08547
| 0.254279
| 0.60903
| 0.123611
| 0.011962
| 0.357615
| 0.004133
| 0.117647
| 0.108696
| 0
| 0.016816
| -7.9
| -6.6
| -7.7
| -7.3
| -8.1
| 0.772151
|
Cn1nccc1N1CCC[C@H](NCc2c(F)ccc(O)c2F)C1
|
Cnnccc5NCCC[C@H]NCccF)cccO)c6F)))))))))C6
|
[C][N][N][=C][C][=C][Ring1][Branch1][N][C][C][C][C@H1][Branch2][Ring1][C][N][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][F][C][Ring1][P]
|
c16c(F)ccc(O)c1F.N14CCC[C@H]5C1.Cn1nccc14.N35.C36
| 0.35249
| 0.330719
| 0.142857
| 0.539651
| 0.045092
| 0.060131
| 0.12
| 0
| 0.000001
| 0
| 0.08046
| 0.121252
| 0.226415
| 0.0387
| 0.311086
| 0.019909
| 0.393251
| 0.016634
| 0.171875
| 0.143939
| 0
| 0.140287
| -9.2
| -7.3
| -8.6
| -7.8
| -7.9
| 0.9057
|
CN(C)C(=O)c1cccc(CNC(=O)[C@@H]2CCCC(C)(C)C2)c1
|
CNC)C=O)cccccCNC=O)[C@@H]CCCCC)C)C6)))))))))c6
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C]
|
[C@@H]16CCCC(C)(C)C1.c17cccc8c1.CN3C.C37=O.C46=O.C58.N45
| 0.360784
| 0.150186
| 0.098361
| 0.515776
| 0.000388
| 0.038223
| 0
| 0
| 0
| 0
| 0.130744
| 0.104491
| 0.251019
| 0.015258
| 0.144915
| 0.059944
| 0.357173
| 0.000001
| 0.184
| 0.173228
| 0
| 0.00026
| -8.2
| -7.3
| -9
| -8.7
| -9.1
| 0.926968
|
Cc1cc(C(=O)N(C)C[C@H]2CCN2C/C=C\c2ccccc2)ns1
|
CcccC=O)NC)C[C@H]CCN4C/C=C\cccccc6))))))))))))))))ns5
|
[C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring2][Ring1][#Branch1]
|
C=7c1ccccc1.Cc1cc6ns1.[C@H]18CCN15.C36=O.N34C.C5C=7.C48
| 0.283688
| 0.421212
| 0.138211
| 0.518885
| 0.018734
| 0.005234
| 0
| 0
| 0
| 0.02
| 0.076139
| 0.116519
| 0.234538
| 0.002511
| 0.306186
| 0.042016
| 0.361871
| 0
| 0.232
| 0.139706
| 0
| 0.044435
| -8.1
| -6.4
| -7.9
| -8.1
| -8.1
| 0.808684
|
O=C(O)[C@H]1[C@@H]2CN(C(=O)NC3CCOCC3)C[C@@H]21
|
O=CO)[C@H][C@@H]CNC=O)NCCCOCC6))))))))C[C@@H]56
|
[O][=C][Branch1][C][O][C@H1][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=C][Ring1][#C]
|
[C@@H]17[C@H]2CN4C[C@@H]12.C16CCOCC1.O=C7O.C45=O.N56
| 0.104869
| 0.240523
| 0.02521
| 0.505174
| 0.001988
| 0.398232
| 0.01
| 0
| 0.001576
| 0.02
| 0.10138
| 0.048113
| 0.135904
| 0.358502
| 0.008352
| 0.001414
| 0.341152
| 0.000002
| 0.054264
| 0.053846
| 0
| 0.008839
| -7
| -7
| -7.2
| -7.4
| -8
| 0.734268
|
CCOC(=O)[C@H]1CCCN(C(=O)C(=O)N(CC)CCO)C1
|
CCOC=O)[C@H]CCCNC=O)C=O)NCC))CCO))))))C6
|
[C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][O][C][Ring1][S]
|
[C@H]18CCCN3C1.C3(=O)C4=O.C28=O.N467.C7CO.CC5.O25.C6C
| 0.161172
| 0.007215
| 0.032258
| 0.508028
| 0.000514
| 0.489977
| 0
| 0
| 0
| 0
| 0.102564
| 0.07144
| 0.179551
| 0.486993
| 0.009913
| 0.000712
| 0.345465
| 0
| 0.100775
| 0.083333
| 0
| 0.003669
| -6.9
| -5.6
| -6
| -6.6
| -6.2
| 0.552725
|
CC[C@H]1[C@H](C)CCN1C(=O)c1ccc2nc(S)oc2c1
|
CC[C@H][C@H]C)CCN5C=O)ccccncS)oc5c9
|
[C][C][C@H1][C@H1][Branch1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][S][O][C][Ring1][=Branch1][=C][Ring1][#Branch2]
|
c14ccc2nc(S)oc2c1.[C@H]15[C@H](C)CCN13.C34=O.CC5
| 0.371308
| 0.382821
| 0.123894
| 0.518679
| 0.000292
| 0.022387
| 0
| 0
| 0.0002
| 0.04
| 0.103896
| 0.118913
| 0.240143
| 0.009683
| 0.337691
| 0.056987
| 0.361559
| 0.000006
| 0.146341
| 0.136
| 0
| 0.156803
| -7.3
| -6.4
| -8.2
| -7.9
| -8.4
| 0.86251
|
CCN(CC)C(=O)[C@H](C)NC[C@@H](C)N(C)C(=O)c1cnnn1C
|
CCNCC))C=O)[C@H]C)NC[C@@H]C)NC)C=O)ccnnn5C
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C]
|
c19cnnn1C.C2(=O)[C@@H]6C.C7[C@H]8C.N245.N38C.C39=O.CC4.C5C.N67
| 0.21978
| 0.006396
| 0.056
| 0.519687
| 0.001796
| 0.418058
| 0.08
| 0
| 0
| 0.03
| 0.06482
| 0.065465
| 0.122846
| 0.46225
| 0.155457
| 0.001471
| 0.363082
| 0
| 0.097744
| 0.072993
| 0
| 0.000071
| -6.6
| -5.7
| -6.9
| -6.9
| -6.1
| 0.734344
|
C[C@@H](CCNC(=O)C(C)(C)N1CCOCC1)NCc1cscn1
|
C[C@@H]CCNC=O)CC)C)NCCOCC6)))))))))))NCccscn5
|
[C][C@@H1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][=C][S][C][=N][Ring1][Branch1]
|
C2(=O)C5(C)C.N15CCOCC1.C[C@H]3CC4.c17cscn1.N24.N36.C67
| 0.26087
| 0.11177
| 0.0625
| 0.520565
| 0.006019
| 0.201791
| 0.01
| 0
| 0
| 0.01
| 0.093023
| 0.075378
| 0.186795
| 0.17759
| 0.143681
| 0.007545
| 0.36441
| 0.000656
| 0.12782
| 0.094203
| 0
| 0.000131
| -7
| -6.4
| -5.6
| -6.3
| -6.4
| 0.745247
|
Cn1cncc1CC(=O)NCC1(NC(=O)C[C@@H]2CCOC2)CCCC1
|
Cncncc5CC=O)NCCNC=O)C[C@@H]CCOC5))))))))CCCC5
|
[C][N][C][=N][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][C][Ring1][=C]
|
Cn1cncc17.C168CCCC1.[C@@H]19CCOC1.C7C3=O.C4(=O)C9.N35.C58.N46
| 0.124611
| 0.322031
| 0.059259
| 0.523499
| 0.00189
| 0.544036
| 0.07
| 0
| 0
| 0.02
| 0.083309
| 0.077748
| 0.188816
| 0.519805
| 0.152628
| 0.006357
| 0.368843
| 0.000113
| 0.097902
| 0.097222
| 0
| 0.000099
| -7.6
| -6.5
| -6
| -7.5
| -7.6
| 0.767738
|
O=C(/C=C\C1CCOCC1)Nc1ccc2nc(S)oc2c1
|
O=C/C=C\CCCOCC6))))))))NccccncS)oc5c9
|
[O][=C][Branch1][O][/C][=C][\C][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Branch1][C][S][O][C][Ring1][=Branch1][=C][Ring1][#Branch2]
|
c14ccc2nc(S)oc2c1.C=5C1CCOCC1.O=C3C=5.N34
| 0.272727
| 0.32249
| 0.1
| 0.543058
| 0.000217
| 0.189573
| 0.03
| 0
| 0.001503
| 0.02
| 0.077615
| 0.098272
| 0.138614
| 0.093469
| 0.301511
| 0.065531
| 0.398398
| 0.004189
| 0.123077
| 0.105263
| 0
| 0.111948
| -7.5
| -6.4
| -7.9
| -7.5
| -8.2
| 0.675558
|
CCc1ccnc(C(=O)NC2CC(CNC(=O)[C@H]3C[C@H]3C(N)=O)C2)c1
|
CCcccncC=O)NCCCCNC=O)[C@H]C[C@H]3CN)=O))))))))C4))))))c6
|
[C][C][C][=C][C][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][N][=O][C][Ring1][=C][=C][Ring2][Ring1][#Branch1]
|
c1%12ccnc8c1.C17CC%11C1.[C@H]19C[C@H]1%10.C48=O.C59=O.C%10(N)=O.CC%12.N47.C6%11.N56
| 0.217687
| 0.375
| 0.09375
| 0.514871
| 0.00101
| 0.55506
| 0.05
| 0
| 0
| 0.02
| 0.08269
| 0.091035
| 0.202966
| 0.693394
| 0.15454
| 0.002692
| 0.355805
| 0
| 0.107914
| 0.107143
| 0
| 0.012721
| -8.9
| -6.2
| -8.2
| -7.9
| -8.5
| 0.663612
|
C=CCOCCN[C@@H]1CN(C(=O)C(C)(C)c2cccnc2)C[C@H]1C
|
C=CCOCCN[C@@H]CNC=O)CC)C)ccccnc6))))))))C[C@H]5C
|
[C][=C][C][O][C][C][N][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][Ring1][S][C]
|
[C@@H]17CN3C[C@H]1C.C3(=O)C8(C)C.c18cccnc1.C=CC4.C5C6.O45.N67
| 0.325926
| 0.147744
| 0.086614
| 0.510881
| 0.006987
| 0.072341
| 0.05
| 0
| 0
| 0.01
| 0.090909
| 0.085946
| 0.218069
| 0.046968
| 0.133225
| 0.017045
| 0.349775
| 0.000238
| 0.125926
| 0.116788
| 0
| 0.000047
| -7.5
| -5.6
| -7.3
| -6.4
| -6.9
| 0.584666
|
COc1ccc(C)nc1NC(=O)N1C[C@@H](C2CC2)[C@H]1C1CC1
|
COccccC)nc6NC=O)NC[C@@H]CCC3)))[C@H]4CCC3
|
[C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Ring1][#Branch1][C][C][C][Ring1][Ring1]
|
c15ccc(C)nc16.N14C[C@@H](C2CC2)[C@H]17.C34=O.C17CC1.CO5.N36
| 0.202899
| 0.133225
| 0.1
| 0.515467
| 0.003149
| 0.066188
| 0.04
| 0
| 0
| 0.01
| 0.117851
| 0.102186
| 0.258706
| 0.031787
| 0.150849
| 0.058143
| 0.356706
| 0.000259
| 0.114504
| 0.113636
| 0
| 0.039175
| -7.8
| -6.4
| -5.6
| -6.7
| -7.4
| 0.929661
|
CN(C)C1(C(=O)N2[C@H]3COC[C@H]2CN(Cc2cn[nH]c2)C3)CC1
|
CNC)CC=O)N[C@H]COC[C@H]6CNCccn[nH]c5))))))C8))))))))))CC3
|
[C][N][Branch1][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][O][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring2]
|
N14[C@H]2COC[C@H]1CN6C2.c18cn[nH]c1.C157CC1.CN5C.C47=O.C68
| 0.148148
| 0.106602
| 0.054264
| 0.520605
| 0.021576
| 0.173033
| 0.1
| 0
| 0
| 0.05
| 0.09787
| 0.082107
| 0.189602
| 0.142061
| 0.129526
| 0.000858
| 0.36447
| 0
| 0.12782
| 0.110294
| 0
| 0.003844
| -7.4
| -6.1
| -4.8
| -6.9
| -6.4
| 0.840605
|
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