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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCn1cc(CN(C(=O)NC[C@H]2COC(C)(C)O2)C(C)C)cn1
|
CCnccCNC=O)NC[C@H]COCC)C)O5))))))))CC)C))))cn5
|
[C][C][N][C][=C][Branch2][Ring1][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch1][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Branch1]
|
[C@H]19COC(C)(C)O1.n18cc%10cn1.N357.C34=O.C7(C)C.CC8.C5%10.N46.C69
| 0.198582
| 0.122626
| 0.055118
| 0.522138
| 0.00458
| 0.217569
| 0.02
| 0
| 0
| 0.02
| 0.10777
| 0.070186
| 0.17284
| 0.175521
| 0.135464
| 0.019411
| 0.366786
| 0.005628
| 0.088235
| 0.120301
| 0
| 0.000142
| -6.8
| -6.2
| -7.2
| -6.9
| -6.7
| 0.868542
|
CCc1ccnc(C(=O)N(C)C2CN(C(=O)CC3CCCCC3)C2)c1
|
CCcccncC=O)NC)CCNC=O)CCCCCCC6))))))))C4))))))c6
|
[C][C][C][=C][C][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][#Branch1]
|
c19ccnc7c1.C18CCCCC1.C16CN5C1.C5(=O)C8.C47=O.N46C.CC9
| 0.231293
| 0.373544
| 0.093023
| 0.517916
| 0.001297
| 0.067202
| 0.02
| 0
| 0
| 0.01
| 0.1
| 0.098832
| 0.23295
| 0.028612
| 0.170784
| 0.049451
| 0.360406
| 0.000012
| 0.148148
| 0.114286
| 0
| 0.000036
| -8.7
| -6.7
| -9.4
| -7.6
| -8.1
| 0.825916
|
Cc1nonc1C(=O)NCC1CN(C(=O)C[C@@H]2CC(=O)NC2=O)C1
|
Ccnonc5C=O)NCCCNC=O)C[C@@H]CC=O)NC5=O))))))))C4
|
[C][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C@@H1][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][Ring1][=C]
|
[C@@H]18CC(=O)NC1=O.Cc1nonc16.C17CN4C1.C4(=O)C8.C36=O.N35.C57
| 0.132013
| 0.367315
| 0.07874
| 0.52619
| 0.000931
| 0.501063
| 0.02
| 0
| 0.000102
| 0.03
| 0.083995
| 0.103455
| 0.12368
| 0.665013
| 0.138465
| 0.000096
| 0.37291
| 0
| 0.094203
| 0.142857
| 0
| 0.047496
| -9.2
| -7.8
| -9.2
| -8.8
| -8.5
| 0.633117
|
CC[C@@H](OC1CCCC1)C(=O)Nc1cccc2c1OCC(=O)N2
|
CC[C@@H]OCCCCC5))))))C=O)Ncccccc6OCC=O)N6
|
[C][C][C@@H1][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1]
|
c16cccc2c1OCC(=O)N2.CC[C@@H]4C3=O.C15CCCC1.O45.N36
| 0.241135
| 0.414887
| 0.096
| 0.522779
| 0.000327
| 0.428006
| 0.03
| 0
| 0
| 0
| 0.098097
| 0.120698
| 0.248804
| 0.261938
| 0.160904
| 0.063126
| 0.367755
| 0.023022
| 0.135338
| 0.169231
| 0
| 0.057758
| -8.1
| -6.6
| -8.5
| -8.2
| -8.3
| 0.874911
|
COC(=O)[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)C[C@@H](C)O1
|
COC=O)[C@H]CNCccc=O)nC)c=O)n6C))))))))C[C@@H]C)O6
|
[C][O][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][C]
|
c16cc(=O)n(C)c(=O)n1C.[C@H]15CN4C[C@@H](C)O1.C35=O.CO3.C46
| 0.190476
| 0.134331
| 0.07438
| 0.522483
| 0.001934
| 0.41703
| 0.01
| 0
| 0.000001
| 0
| 0.106735
| 0.120605
| 0.165884
| 0.486991
| 0.132862
| 0.000138
| 0.367307
| 0
| 0.133858
| 0.141732
| 0
| 0.025558
| -7.9
| -6.8
| -5.9
| -7.5
| -7.2
| 0.655423
|
COC(=O)[C@H](C)CNC(=O)[C@@H]1CC(=O)NC(=O)N1
|
COC=O)[C@H]C)CNC=O)[C@@H]CC=O)NC=O)N6
|
[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2]
|
[C@@H]15CC(=O)NC(=O)N1.C2(=O)[C@H](C)C4.C35=O.CO2.N34
| 0.12549
| 0.007267
| 0.04386
| 0.507562
| 0.001443
| 0.366292
| 0
| 0.000008
| 0.041275
| 0.01
| 0.098984
| 0.07249
| 0.119241
| 0.629878
| 0.007477
| 0.000063
| 0.34476
| 0
| 0.064
| 0.116667
| 0
| 0.001128
| -6.5
| -6.1
| -6.8
| -6.9
| -6.9
| 0.530856
|
CC[C@H](F)C(=O)N[C@@H]1CN(c2cccc(F)n2)C[C@H]1c1ccccc1
|
CC[C@H]F)C=O)N[C@@H]CNcccccF)n6))))))C[C@H]5cccccc6
|
[C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][C@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
[C@@H]15CN4C[C@H]16.c14cccc(F)n1.CC[C@H](F)C3=O.c16ccccc1.N35
| 0.261168
| 0.395285
| 0.173554
| 0.522968
| 0.002232
| 0.020489
| 0
| 0
| 0
| 0.02
| 0.06383
| 0.117859
| 0.186111
| 0.010545
| 0.317451
| 0.038746
| 0.36804
| 0.000043
| 0.181818
| 0.121429
| 0
| 0.141077
| -8.4
| -7.4
| -6.4
| -8.5
| -9.6
| 0.847406
|
Cc1nc(CC(=O)N[C@@H]2CCCN([C@@H]3CCN(C)C3=O)C2)n[nH]1
|
CcncCC=O)N[C@@H]CCCN[C@@H]CCNC)C5=O))))))C6)))))))))n[nH]5
|
[C][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][N][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][=N][=N][NH1][Ring2][Ring1][=Branch1]
|
[C@@H]15CCCN6C1.[C@@H]16CCN(C)C1=O.Cc1nc7n[nH]1.C7C4=O.N45
| 0.133333
| 0.317451
| 0.070866
| 0.523619
| 0.020764
| 0.530947
| 0.04
| 0
| 0
| 0.01
| 0.112272
| 0.12267
| 0.198582
| 0.638903
| 0.148248
| 0.000538
| 0.369024
| 0
| 0.12782
| 0.10219
| 0
| 0.005027
| -7.8
| -6.7
| -8.3
| -8.1
| -8.4
| 0.777452
|
CC(C)C(=O)N1CC[C@H](C)[C@H](CNCc2nnsc2Cl)C1
|
CCC)C=O)NCC[C@H]C)[C@H]CNCcnnsc5Cl)))))))))C6
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C@H1][Branch1][N][C][N][C][C][N][=N][S][C][=Ring1][Branch1][Cl][C][Ring1][S]
|
N13CC[C@H](C)[C@H]7C1.c16nnsc1Cl.CC(C)C3=O.C47.N45.C56
| 0.245211
| 0.120087
| 0.04878
| 0.521545
| 0.007928
| 0.086672
| 0
| 0
| 0
| 0
| 0.151046
| 0.074408
| 0.176667
| 0.055361
| 0.152892
| 0.026414
| 0.365891
| 0.00857
| 0.108527
| 0.090909
| 0
| 0.012001
| -7.7
| -5.9
| -7.4
| -7.3
| -6.2
| 0.90044
|
C[C@@H]1C[C@@H](NC(=O)CC2=CCOCC2)CCN1C(=O)C1CC(C)(C)C1
|
C[C@@H]C[C@@H]NC=O)CC=CCOCC6)))))))))CCN6C=O)CCCC)C)C4
|
[C][C@@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][O][C][C][Ring1][=Branch1][C][C][N][Ring1][S][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1]
|
C3(=O)CC1=CCOCC1.C[C@@H]1C[C@@H]5CCN14.C16CC(C)(C)C1.C46=O.N35
| 0.128205
| 0.312641
| 0.044776
| 0.507121
| 0.002266
| 0.11003
| 0.05
| 0
| 0
| 0.01
| 0.146084
| 0.070829
| 0.244393
| 0.051653
| 0.007908
| 0.040352
| 0.344094
| 0.000011
| 0.1
| 0.107143
| 0
| 0
| -8.8
| -6.8
| -8.5
| -7.4
| -8.6
| 0.794785
|
C=C(C)CN[C@H]1CC[C@H](NC(=O)c2sc(Cl)nc2C)CC1
|
C=CC)CN[C@H]CC[C@H]NC=O)cscCl)nc5C))))))))CC6
|
[C][=C][Branch1][C][C][C][N][C@H1][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][S][C][Branch1][C][Cl][=N][C][=Ring1][=Branch1][C][C][C][Ring1][S]
|
[C@H]15CC[C@H]6CC1.c17sc(Cl)nc1C.C=C(C)C4.C37=O.N45.N36
| 0.263566
| 0.125134
| 0.057377
| 0.52983
| 0.04904
| 0.054058
| 0.02
| 0
| 0
| 0
| 0.115385
| 0.067267
| 0.162437
| 0.024294
| 0.138429
| 0.063528
| 0.37841
| 0.000052
| 0.091603
| 0.090909
| 0
| 0.036505
| -6.9
| -6.4
| -7.7
| -7.3
| -7.4
| 0.815718
|
CC[C@H](CC#N)n1c(C2CCNCC2)nc2ccccc21
|
CC[C@H]CC#N)))ncCCCNCC6))))))ncccccc69
|
[C][C][C@H1][Branch1][Ring2][C][C][#N][N][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
|
n13c4nc2ccccc21.CC[C@@H]3CC#N.C14CCNCC1
| 0.310078
| 0.39958
| 0.1
| 0.518007
| 0.049959
| 0.062996
| 0.06
| 0
| 0
| 0
| 0.090709
| 0.119056
| 0.239931
| 0.02478
| 0.33052
| 0.067606
| 0.360544
| 0.00003
| 0.168
| 0.122137
| 0
| 0.070943
| -7.8
| -6.3
| -7.9
| -7.5
| -7.9
| 0.935086
|
CC(=O)c1ccc(C)cc1Nc1cncc(C(=O)O)c1
|
CC=O)ccccC)cc6NccnccC=O)O))c6
|
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2]
|
c14ccc(C)cc12.c13cncc5c1.CC4=O.C5(=O)O.N23
| 0.273092
| 0.155457
| 0.2
| 0.537303
| 0.000931
| 0.438618
| 0.03
| 0
| 0.011642
| 0.02
| 0.043033
| 0.100883
| 0.090835
| 0.253406
| 0.309277
| 0.073947
| 0.389702
| 0.007451
| 0.147541
| 0.137097
| 0
| 0.066573
| -8.1
| -7.9
| -8
| -8.1
| -8.7
| 0.834652
|
NC(=O)C(=O)N1C[C@@H]2CCN(C(=O)c3c[nH]c(=O)cn3)[C@@H]2C1
|
NC=O)C=O)NC[C@@H]CCNC=O)cc[nH]c=O)cn6)))))))[C@@H]5C8
|
[N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][C@@H1][Ring1][=C][C][Ring1][P]
|
N14C[C@@H]2CCN5[C@@H]2C1.c16c[nH]c(=O)cn1.NC(=O)C4=O.C56=O
| 0.154386
| 0.32249
| 0.073171
| 0.514199
| 0.001037
| 0.523471
| 0.17
| 0
| 0.00493
| 0
| 0.083478
| 0.093386
| 0.178628
| 0.670791
| 0.150849
| 0.000021
| 0.354789
| 0
| 0.097744
| 0.080882
| 0
| 0.022971
| -8.6
| -7
| -9
| -7.2
| -7.3
| 0.575615
|
O=C(NCCS(=O)(=O)N1CCCC1)c1ccc2cccnn12
|
O=CNCCS=O)=O)NCCCC5)))))))))cccccccnn96
|
[O][=C][Branch2][Ring1][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1]
|
c16ccc2cccnn12.C4CS5(=O)=O.N15CCCC1.O=C36.N34
| 0.231884
| 0.34641
| 0.145299
| 0.526565
| 0.000195
| 0.55834
| 0.03
| 0
| 0.000138
| 0
| 0.044014
| 0.124422
| 0.130233
| 0.520601
| 0.355036
| 0.003205
| 0.373477
| 0.000133
| 0.213115
| 0.11194
| 0
| 0.1048
| -8.2
| -6.8
| -7.7
| -7.9
| -8.1
| 0.868172
|
O=C(NCCF)c1cnc2ccccc2c1C(F)(F)F
|
O=CNCCF))))ccncccccc6c%10CF)F)F
|
[O][=C][Branch1][Branch1][N][C][C][F][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F]
|
c15cnc2ccccc2c16.C6(F)(F)F.O=C35.C4CF.N34
| 0.235294
| 0.150849
| 0.2
| 0.527369
| 0.000502
| 0.011208
| 0.07
| 0.000805
| 0.206362
| 0.02
| 0
| 0.095875
| 0.104832
| 0.006721
| 0.223607
| 0.011571
| 0.374691
| 0.000014
| 0.147541
| 0.101563
| 0
| 0.001234
| -8.4
| -6.1
| -7.9
| -7.8
| -8.1
| 0.881397
|
Cc1ccccc1C1(NC(=O)C[C@@H]2CNCCO2)CC1
|
Ccccccc6CNC=O)C[C@@H]CNCCO6)))))))))CC3
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][C@@H1][C][N][C][C][O][Ring1][=Branch1][C][C][Ring1][=N]
|
Cc1ccccc16.[C@@H]15CNCCO1.C146CC1.C3(=O)C5.N34
| 0.366667
| 0.418854
| 0.094017
| 0.514907
| 0.012439
| 0.043024
| 0.05
| 0
| 0
| 0
| 0.084941
| 0.105331
| 0.257947
| 0.032325
| 0.118322
| 0.007849
| 0.35586
| 0.001432
| 0.154472
| 0.153226
| 0
| 0.061789
| -7.9
| -6.4
| -8
| -7.8
| -8.6
| 0.874145
|
COC(=O)c1c(C)csc1NC(=O)N(C)CC[C@H](C)O
|
COC=O)ccC)csc5NC=O)NC)CC[C@H]C)O
|
[C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C@H1][Branch1][C][C][O]
|
c17c(C)csc16.C5C[C@H](C)O.C27=O.C34=O.N45C.CO2.N36
| 0.279835
| 0.008039
| 0.068966
| 0.522954
| 0.000634
| 0.387009
| 0
| 0
| 0.000027
| 0.34
| 0.071599
| 0.057467
| 0.160684
| 0.345253
| 0.146635
| 0.027083
| 0.368019
| 0.135751
| 0.112903
| 0.130081
| 0
| 0.025992
| -6.3
| -5.9
| -6.6
| -6.7
| -6
| 0.816029
|
C=Cc1cccc(Nc2ccc3c(c2)OCC(=O)N3)c1
|
C=CcccccNcccccc6)OCC=O)N6))))))))))c6
|
[C][=C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][Ring2][Ring1][C]
|
c15ccc2c(c1)OCC(=O)N2.C=Cc1cccc4c1.N45
| 0.245211
| 0.366679
| 0.172727
| 0.534651
| 0.000668
| 0.040626
| 0.06
| 0
| 0.005499
| 0.05
| 0.023672
| 0.122977
| 0.098765
| 0.017852
| 0.154303
| 0.063172
| 0.385694
| 0.000015
| 0.181818
| 0.16129
| 0
| 0.089593
| -8.7
| -8
| -9
| -9
| -9.2
| 0.894751
|
COc1ccc(C(=O)NC(C)(C)Cc2ccccc2C)nc1
|
COccccC=O)NCC)C)Ccccccc6C)))))))))))nc6
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Ring2][Ring1][Ring2]
|
c14ccc6nc1.c17ccccc1C.C5(C)(C)C7.C36=O.CO4.N35
| 0.329412
| 0.168795
| 0.178571
| 0.524577
| 0.000841
| 0.041173
| 0
| 0
| 0
| 0
| 0.045038
| 0.113173
| 0.152019
| 0.022226
| 0.270501
| 0.051415
| 0.370472
| 0.000071
| 0.196721
| 0.176
| 0
| 0.11237
| -8.3
| -7.6
| -8.1
| -7.8
| -8.5
| 0.922258
|
CN(C(=O)c1nc[nH]n1)[C@H](CNc1cnc2ccccc2n1)C1CC1
|
CNC=O)cnc[nH]n5))))))[C@H]CNccncccccc6n%10))))))))))))CCC3
|
[C][N][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C@H1][Branch1][P][C][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][C][Ring1][Ring1]
|
c16cnc2ccccc2n1.c17nc[nH]n1.[C@H]48C5.CN34.C37=O.C18CC1.N56
| 0.258503
| 0.149008
| 0.117188
| 0.538021
| 0.00231
| 0.548625
| 0.07
| 0
| 0
| 0.02
| 0.074468
| 0.108768
| 0.166667
| 0.700608
| 0.111342
| 0.018711
| 0.390788
| 0.014858
| 0.171642
| 0.120567
| 0
| 0.114997
| -8.8
| -7.3
| -5.9
| -8.2
| -8.4
| 0.710199
|
CC(=O)N[C@@H](C(=O)NCCN(CCO)C(=O)[C@H]1CCCO1)C(C)C
|
CC=O)N[C@@H]C=O)NCCNCCO)))C=O)[C@H]CCCO5)))))))))))CC)C
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][C]
|
[C@H]5(C3=O)C(C)C.[C@H]19CCCO1.CC2=O.C6C7.N478.C8CO.C49=O.N25.N36
| 0.163265
| 0.006057
| 0.022556
| 0.507639
| 0.000796
| 0.513826
| 0
| 0
| 0
| 0
| 0.124479
| 0.054737
| 0.168142
| 0.611475
| 0.008905
| 0.000366
| 0.344877
| 0
| 0.079137
| 0.086331
| 0
| 0.000013
| -5.8
| -5
| -5.1
| -6.5
| -6.6
| 0.511164
|
CCO[C@H](CC(=O)OCC(=O)N[C@@H](C)CC)C(C)C
|
CCO[C@H]CC=O)OCC=O)N[C@@H]C)CC)))))))))CC)C
|
[C][C][O][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][C]
|
[C@@H]4(CC1=O)C(C)C.C5C2=O.[C@H]6(C)CC.CC3.O34.O15.N26
| 0.156863
| 0.00005
| 0.025424
| 0.50382
| 0.000535
| 0.136515
| 0.01
| 0
| 0
| 0
| 0.066208
| 0.038319
| 0.170754
| 0.118844
| 0.008393
| 0.016095
| 0.339105
| 0.005195
| 0.054688
| 0.070866
| 0
| 0.000241
| -5.4
| -4.6
| -6.1
| -5.7
| -6
| 0.6516
|
CCN(C[C@@H](C)C#N)S(=O)(=O)NCC[C@@H](C)OC
|
CCNC[C@@H]C)C#N))))S=O)=O)NCC[C@@H]C)OC
|
[C][C][N][Branch1][Branch2][C][C@@H1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][O][C]
|
N23S(=O)(=O)N4.C3[C@@H](C)C#N.C4C[C@H]1C.CC2.O1C
| 0.162602
| 0.00004
| 0.053571
| 0.506082
| 0.000482
| 0.32803
| 0.01
| 0
| 0.000001
| 0
| 0.069007
| 0.040898
| 0.103943
| 0.421782
| 0.00699
| 0.003414
| 0.342524
| 0.00029
| 0.090909
| 0.072581
| 0
| 0.002007
| -5.2
| -4.2
| -5.3
| -5.3
| -5.3
| 0.673203
|
CN(C(=O)CN1CC(=O)NC1=O)C1CN(C(=O)c2ncccn2)C1
|
CNC=O)CNCC=O)NC5=O))))))))CCNC=O)cncccn6)))))))C4
|
[C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N]
|
N17CC(=O)NC1=O.c16ncccn1.C15CN4C1.C3(=O)C7.CN35.C46=O
| 0.176871
| 0.379473
| 0.087302
| 0.513641
| 0.00091
| 0.525445
| 0.02
| 0
| 0.00031
| 0.02
| 0.071474
| 0.116287
| 0.133038
| 0.704604
| 0.124113
| 0.00005
| 0.353947
| 0
| 0.135338
| 0.125926
| 0
| 0.056078
| -8
| -7
| -5.6
| -7.6
| -7.6
| 0.657936
|
CC/C(C)=C\C(=O)N1C[C@@H](C)[C@H](Nc2nccnc2F)C1
|
CC/CC)=C\C=O)NC[C@@H]C)[C@H]Ncnccnc6F))))))))C5
|
[C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][O][N][C][=N][C][=C][N][=C][Ring1][=Branch1][F][C][Ring1][=C]
|
N13C[C@@H]5[C@H](C)C1.c14nccnc1F.CCC=6C.C=6C3=O.N45
| 0.227273
| 0.125134
| 0.075
| 0.518635
| 0.013893
| 0.090243
| 0.11
| 0
| 0.000001
| 0.01
| 0.101266
| 0.075118
| 0.199662
| 0.063084
| 0.133444
| 0.025869
| 0.361492
| 0.030781
| 0.1
| 0.090909
| 0
| 0.072251
| -7.7
| -7.4
| -7.9
| -7.6
| -7.3
| 0.864635
|
CCSCc1cc(C(=O)N2CCCOC[C@@H]2C)no1
|
CCSCcccC=O)NCCCOC[C@@H]7C)))))))))no5
|
[C][C][S][C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][C@@H1][Ring1][#Branch1][C][=N][O][Ring1][#C]
|
N13CCCOC[C@@H]1C.c17cc6no1.C36=O.CC4.S45.C57
| 0.238095
| 0.116821
| 0.068376
| 0.511449
| 0.000938
| 0.06425
| 0
| 0
| 0.000048
| 0
| 0.099119
| 0.089555
| 0.185286
| 0.048419
| 0.135848
| 0.020401
| 0.350634
| 0.012129
| 0.120968
| 0.09375
| 0
| 0.03177
| -6.4
| -5.8
| -7
| -6.5
| -6.5
| 0.84793
|
C[C@]1(C(=O)N2CCC3(CN(C(=O)c4ccco4)C3)C2)CCC(=O)NC1
|
C[C@]C=O)NCCCCNC=O)cccco5))))))C4)))C5))))))CCC=O)NC6
|
[C][C@][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][O][C][Ring1][#C][C][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][Branch2]
|
N15CCC2(C1)CN6C2.C[C@]18CCC(=O)NC1.c17ccco1.C58=O.C67=O
| 0.184818
| 0.124012
| 0.076336
| 0.516635
| 0.003573
| 0.525827
| 0.04
| 0
| 0
| 0.01
| 0.072548
| 0.10303
| 0.20649
| 0.474157
| 0.122143
| 0.005694
| 0.35847
| 0.000928
| 0.123188
| 0.130435
| 0
| 0.021794
| -9.3
| -8
| -6.7
| -8
| -8.5
| 0.862149
|
CC(=O)NCC(=O)NCC(=O)NC[C@@H]1CCN(CCCO)C1
|
CC=O)NCC=O)NCC=O)NC[C@@H]CCNCCCO))))C5
|
[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][Branch1][C][C][C][O][C][Ring1][=Branch2]
|
[C@@H]19CCN8C1.C5C3=O.C6C4=O.C8CCO.CC2=O.N25.N36.N47.C79
| 0.138889
| 0.005652
| 0.03125
| 0.513357
| 0.007013
| 0.514617
| 0
| 0
| 0
| 0
| 0.084337
| 0.055045
| 0.146301
| 0.635079
| 0.007967
| 0.000029
| 0.353518
| 0
| 0.089552
| 0.065217
| 0
| 0.000511
| -7.1
| -5.8
| -6.4
| -6.4
| -7
| 0.395645
|
C[C@@H]1CN(C(=O)c2c3c(nn2C)CCC3)C[C@@H]1NCc1nncn1C
|
C[C@@H]CNC=O)cccnn5C)))CCC5)))))))C[C@@H]5NCcnncn5C
|
[C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Branch2][C][C@@H1][Ring1][S][N][C][C][=N][N][=C][N][Ring1][Branch1][C]
|
c17c2c(nn1C)CCC2.C[C@@H]1CN4C[C@@H]16.c18nncn1C.C47=O.N56.C58
| 0.213333
| 0.114159
| 0.075758
| 0.531691
| 0.014684
| 0.418806
| 0.02
| 0
| 0
| 0
| 0.098901
| 0.105118
| 0.177778
| 0.417381
| 0.368782
| 0.002042
| 0.381222
| 0.000003
| 0.122302
| 0.105634
| 0
| 0.001756
| -8.9
| -7.3
| -9
| -8.5
| -7.1
| 0.862843
|
Cc1cc(CN2CCC[C@](C)(CNC(=O)c3[nH]c(O)nc3C)C2)no1
|
CcccCNCCC[C@]C)CNC=O)c[nH]cO)nc5C)))))))))C6)))))))no5
|
[C][C][=C][C][Branch2][Ring2][C][C][N][C][C][C][C@][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][O][=N][C][=Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][Branch2]
|
N15CCC[C@@]9(C)C1.c17[nH]c(O)nc1C.Cc1cc8no1.C47=O.C58.C69.N46
| 0.247423
| 0.349482
| 0.093023
| 0.535255
| 0.012683
| 0.539442
| 0.08
| 0
| 0
| 0
| 0.097524
| 0.110096
| 0.173913
| 0.658819
| 0.357771
| 0.020679
| 0.386608
| 0.000258
| 0.148148
| 0.172932
| 0
| 0.003462
| -8.6
| -8.5
| -8.8
| -8.2
| -7.9
| 0.760539
|
NC[C@H]1OCC[C@H]1C(=O)NCc1nc(Cc2ccccc2)no1
|
NC[C@H]OCC[C@H]5C=O)NCcncCcccccc6)))))))no5
|
[N][C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N]
|
[C@H]16OCC[C@H]15.c17nc8no1.c19ccccc1.C35=O.NC6.N34.C47.C89
| 0.289855
| 0.42465
| 0.104
| 0.53492
| 0.000582
| 0.545394
| 0.07
| 0
| 0.000001
| 0.01
| 0.060523
| 0.106175
| 0.175439
| 0.759836
| 0.308607
| 0.003857
| 0.386102
| 0.000018
| 0.142857
| 0.125
| 0
| 0.134545
| -7.9
| -6.1
| -9.1
| -7.4
| -8.4
| 0.810432
|
CCN(C)c1ccc(C(=O)NCC[C@H](C)NC(=O)CNC(C)=O)cc1
|
CCNC)ccccC=O)NCC[C@H]C)NC=O)CNCC)=O)))))))))))cc6
|
[C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Branch1]
|
c19ccc%10cc1.C6C[C@@H]7C.C3(=O)C8.N59C.C2%10=O.C4(C)=O.CC5.N26.N37.N48
| 0.304348
| 0.007746
| 0.103175
| 0.522541
| 0.002151
| 0.55062
| 0.03
| 0
| 0
| 0
| 0.054348
| 0.085698
| 0.21485
| 0.647412
| 0.150816
| 0.006205
| 0.367395
| 0.000054
| 0.141791
| 0.132353
| 0
| 0.000141
| -7
| -6
| -7.1
| -7.2
| -8.1
| 0.618474
|
C=CC[C@@H](NC(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)OCC
|
C=CC[C@@H]NC=O)cccccc6)OCC=O)N6)))))))))))C=O)OCC
|
[C][=C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][C]
|
c17ccc2c(c1)OCC(=O)N2.C=CC[C@@H]6C3=O.C47=O.N46.O35.C5C
| 0.281481
| 0.170784
| 0.106557
| 0.523188
| 0.000466
| 0.526845
| 0.01
| 0
| 0.000016
| 0
| 0.043519
| 0.119214
| 0.192696
| 0.708674
| 0.162322
| 0.010272
| 0.368373
| 0.007923
| 0.128788
| 0.153846
| 0
| 0.138429
| -7.3
| -6.5
| -8.3
| -7.9
| -7.6
| 0.608104
|
CC(C)(O)CC(=O)N1CC(CNC(=O)[C@H]2CCCO2)C1
|
CCC)O)CC=O)NCCCNC=O)[C@H]CCCO5))))))))C4
|
[C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=N]
|
CC(C)(O)CC3=O.N13CC7C1.[C@H]16CCCO1.C46=O.C57.N45
| 0.166667
| 0.111381
| 0.041667
| 0.50882
| 0.000399
| 0.405782
| 0
| 0
| 0
| 0
| 0.113899
| 0.062994
| 0.161829
| 0.35658
| 0.008465
| 0.001027
| 0.346662
| 0
| 0.085938
| 0.085271
| 0
| 0.004301
| -6.5
| -5.3
| -7.2
| -6.2
| -7.1
| 0.738824
|
CCCC[C@@](C)(F)c1nc(CCC[S@+](C)[O-])no1
|
CCCC[C@@]C)F)cncCCC[S@+]C)[O-])))))no5
|
[C][C][C][C][C@@][Branch1][C][C][Branch1][C][F][C][=N][C][Branch1][=Branch2][C][C][C][S@+1][Branch1][C][C][O-1][=N][O][Ring1][O]
|
CCCC[C@@]2(C)F.c12nc3no1.C3CC[S@+](C)[O-]
| 0.213992
| 0.005378
| 0.061947
| 0.516317
| 0.00855
| 0.117258
| 0.06
| 0
| 0.000026
| 0
| 0.046499
| 0.045918
| 0.157746
| 0.072459
| 0.09832
| 0.041317
| 0.35799
| 0.00813
| 0.055118
| 0.062992
| 0
| 0.009638
| -6
| -5
| -6.4
| -6.2
| -6.7
| 0.684885
|
CNC(=O)[C@H](C)N(C)[C@H]1CCN(C(=O)c2cocn2)C1
|
CNC=O)[C@H]C)NC)[C@H]CCNC=O)ccocn5))))))C5
|
[C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][Ring1][N]
|
[C@H]16CCN4C1.C3(=O)[C@@H]5C.c17cocn1.N56C.C47=O.CN3
| 0.217054
| 0.121592
| 0.067797
| 0.513444
| 0.004785
| 0.381525
| 0.03
| 0
| 0.000025
| 0.02
| 0.135135
| 0.078083
| 0.168385
| 0.407326
| 0.150186
| 0.001097
| 0.353648
| 0
| 0.12
| 0.093023
| 0
| 0.031395
| -6.9
| -6.7
| -6.9
| -6.8
| -6.8
| 0.836696
|
C[C@@H](CNCc1cc(Cl)cc(Cl)c1)CN(C)C
|
C[C@@H]CNCcccCl)ccCl)c6)))))))))CNC)C
|
[C][C@@H1][Branch2][Ring1][C][C][N][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][Branch1][C][C][C]
|
c15cc(Cl)cc(Cl)c1.C[C@@H](C2)C4.N4(C)C.N23.C35
| 0.4
| 0.006564
| 0.073394
| 0.514409
| 0.023354
| 0.000042
| 0.01
| 0
| 0.00008
| 0.01
| 0.063436
| 0.06475
| 0.137536
| 0.000046
| 0.106198
| 0.013721
| 0.355107
| 0
| 0.12931
| 0.1
| 0
| 0.02229
| -6.2
| -5.5
| -6.4
| -6.3
| -6.6
| 0.856728
|
C[C@@H]1CN(C(=O)CCCc2cccs2)C[C@H]1C(=O)O
|
C[C@@H]CNC=O)CCCccccs5)))))))))C[C@H]5C=O)O
|
[C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Ring1][#C][C][=Branch1][C][=O][O]
|
C[C@@H]1CN3C[C@H]14.C3(=O)CCC5.c15cccs1.C4(=O)O
| 0.222222
| 0.142689
| 0.078261
| 0.50671
| 0.00256
| 0.095189
| 0
| 0
| 0.000121
| 0
| 0.08584
| 0.089734
| 0.216015
| 0.059982
| 0.151596
| 0.023357
| 0.343473
| 0.019675
| 0.121951
| 0.120968
| 0
| 0.054926
| -7.2
| -5.9
| -7.1
| -7.3
| -7.3
| 0.90027
|
C[C@H](N[C@@H]1CCN(C(=O)[C@@H]2CCCN2C(N)=O)C1)c1cnccn1
|
C[C@H]N[C@@H]CCNC=O)[C@@H]CCCN5CN)=O))))))))C5))))))ccnccn6
|
[C][C@H1][Branch2][Ring1][O][N][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O][C][Ring1][#C][C][=C][N][=C][C][=N][Ring1][=Branch1]
|
[C@@H]16CCN3C1.[C@@H]17CCCN14.c18cnccn1.C[C@H]58.C37=O.C4(N)=O.N56
| 0.188552
| 0.313823
| 0.077519
| 0.516609
| 0.006588
| 0.556427
| 0.08
| 0
| 0
| 0.01
| 0.101646
| 0.084999
| 0.207951
| 0.686883
| 0.159523
| 0.00225
| 0.358431
| 0
| 0.108696
| 0.069444
| 0
| 0.006522
| -7.7
| -6.9
| -8.4
| -8.3
| -7.7
| 0.823451
|
CC(C)n1cc(CN[C@H]2C[C@H](NC(=O)c3ccccc3Cl)C2)nn1
|
CCC)nccCN[C@H]C[C@H]NC=O)cccccc6Cl)))))))))C4))))))nn5
|
[C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch2][C][N][C@H1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][N][=N][Ring2][Ring1][Branch1]
|
c18ccccc1Cl.n19cc%10nn1.[C@H]16C[C@H]7C1.CC9C.C48=O.C5%10.N56.N47
| 0.325926
| 0.447214
| 0.112903
| 0.52992
| 0.003245
| 0.301467
| 0.02
| 0
| 0
| 0
| 0.095632
| 0.107383
| 0.195044
| 0.198348
| 0.349215
| 0.045172
| 0.378546
| 0.044804
| 0.160305
| 0.116788
| 0
| 0.056479
| -8.6
| -6.6
| -8.3
| -7.9
| -9.4
| 0.842037
|
C[C@@H]1C[C@@H]1CC(=O)N1CC2(CCN(Cc3ccns3)CC2)C1
|
C[C@@H]C[C@@H]3CC=O)NCCCCNCcccns5))))))CC6)))))C4
|
[C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=N][S][Ring1][Branch1][C][C][Ring1][N][C][Ring1][#C]
|
N14CC2(CCN5CC2)C1.c16ccns1.C[C@@H]1C[C@@H]17.C7C4=O.C56
| 0.200717
| 0.107844
| 0.064
| 0.514752
| 0.026306
| 0.004573
| 0.06
| 0
| 0
| 0
| 0.102854
| 0.086431
| 0.205907
| 0.003176
| 0.131163
| 0.019567
| 0.355625
| 0.000003
| 0.139535
| 0.104478
| 0
| 0.006539
| -7.8
| -6.5
| -8.5
| -7.6
| -7.7
| 0.855806
|
Cc1ccccc1[C@@H](C)Oc1nc(O)cc(C)c1C#N
|
Ccccccc6[C@@H]C)OcncO)ccC)c6C#N
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C][=N][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N]
|
c13nc(O)cc(C)c1C#N.Cc1ccccc14.[C@H]24C.O23
| 0.333333
| 0.160012
| 0.155963
| 0.532634
| 0.000907
| 0.184003
| 0.05
| 0
| 0.000956
| 0
| 0.062017
| 0.114523
| 0.175258
| 0.082699
| 0.242536
| 0.088663
| 0.382647
| 0.000319
| 0.176471
| 0.165289
| 0
| 0.194408
| -8
| -6.1
| -8.1
| -7.9
| -8.3
| 0.925856
|
C[C@@H]1CN(C)C[C@H](C(=O)N2CC[C@@]3(NC(=O)C(N)=O)CCC[C@H]23)O1
|
C[C@@H]CNC)C[C@H]C=O)NCC[C@@]NC=O)CN)=O))))CCC[C@H]85)))))))))O6
|
[C][C@@H1][C][N][Branch1][C][C][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C][C][C@H1][Ring1][=C][Ring1][O][O][Ring2][Ring1][#Branch1]
|
N14CC[C@@]26CCC[C@H]12.C[C@@H]1CN(C)C[C@H]7O1.C5(=O)C(N)=O.C47=O.N56
| 0.10356
| 0.274204
| 0.037879
| 0.507769
| 0.003327
| 0.527019
| 0.05
| 0
| 0
| 0.02
| 0.117647
| 0.071611
| 0.184211
| 0.638943
| 0.008227
| 0.000148
| 0.345073
| 0
| 0.094203
| 0.070423
| 0
| 0.000689
| -8.3
| -6.5
| -8
| -7.6
| -7.7
| 0.6175
|
O=C(NC[C@H](O)Cn1ccnn1)c1cc(-c2ccccn2)no1
|
O=CNC[C@H]O)Cnccnn5)))))))))ccc-cccccn6))))))no5
|
[O][=C][Branch1][#C][N][C][C@H1][Branch1][C][O][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O]
|
c15cc7no1.c17ccccn1.C4[C@H](O)C6.n16ccnn1.O=C35.N34
| 0.222222
| 0.353553
| 0.121951
| 0.566759
| 0.001206
| 0.511909
| 0.02
| 0
| 0.003839
| 0.01
| 0.021277
| 0.088213
| 0.119266
| 0.732422
| 0.09717
| 0.001588
| 0.434214
| 0
| 0.142857
| 0.092857
| 0
| 0.04057
| -7.9
| -6.7
| -8.1
| -7.5
| -8.4
| 0.662842
|
COC[C@@H](C)n1ccc(=NC(=O)c2c[nH]nc2[N+](=O)[O-])[nH]1
|
COC[C@@H]C)nccc=NC=O)cc[nH]nc5[N+]=O)[O-])))))))))[nH]5
|
[C][O][C][C@@H1][Branch1][C][C][N][C][=C][C][=Branch2][Ring1][C][=N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][NH1][Ring1][S]
|
n15ccc(=NC4=O)[nH]1.c14c[nH]nc1[N+](=O)[O-].C3[C@H]5C.CO3
| 0.227273
| 0.139633
| 0.102564
| 0.544339
| 0.001741
| 0.447437
| 0.06
| 0.000001
| 0.020754
| 0.03
| 0.048193
| 0.081508
| 0.108453
| 0.665735
| 0.30532
| 0.002224
| 0.400335
| 0
| 0.1
| 0.107692
| 0
| 0.003224
| -7.1
| -6.1
| -7.5
| -7
| -7.4
| 0.608109
|
S=C(NC1CCCC1)N1CCNC2(CCNCC2)C1
|
S=CNCCCCC5))))))NCCNCCCNCC6)))))C6
|
[S][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][C][C][N][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][Ring1][O]
|
S=C(N3)N1CCNC2(CCNCC2)C1.C13CCCC1
| 0.179775
| 0.151911
| 0.007937
| 0.509505
| 0.005072
| 0.006703
| 0.01
| 0
| 0
| 0
| 0.082559
| 0.036929
| 0.121212
| 0.00579
| 0.006703
| 0.001822
| 0.347696
| 0
| 0.044444
| 0.044118
| 0
| 0.000413
| -6.8
| -5.9
| -7.4
| -6.8
| -6.8
| 0.62158
|
O=C(Cn1ncnn1)NC1CN(C(=O)Cc2ccon2)C1
|
O=CCnncnn5))))))NCCNC=O)Ccccon5)))))))C4
|
[O][=C][Branch1][=Branch2][C][N][N][=C][N][=N][Ring1][Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][N]
|
n16ncnn1.C15CN4C1.c17ccon1.O=C3C6.C4(=O)C7.N35
| 0.205128
| 0.337374
| 0.07377
| 0.524716
| 0.00178
| 0.461426
| 0.04
| 0.000004
| 0.027928
| 0.03
| 0.045568
| 0.081189
| 0.115512
| 0.696628
| 0.331918
| 0.000038
| 0.370682
| 0
| 0.098485
| 0.097744
| 0
| 0.001446
| -7.3
| -6.1
| -7.8
| -6.9
| -7.8
| 0.691993
|
CC1=C(C)C[C@H](C(=O)NCCN(Cc2nocc2C)C2CC2)CC1
|
CC=CC)C[C@H]C=O)NCCNCcnocc5C)))))))CCC3))))))))CC6
|
[C][C][=C][Branch1][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1]
|
CC1=C(C)C[C@H]8CC1.c19nocc1C.C38=O.C4C5.N567.C17CC1.N34.C69
| 0.206186
| 0.353553
| 0.069767
| 0.515835
| 0.021625
| 0.10378
| 0.01
| 0
| 0
| 0.01
| 0.12267
| 0.089183
| 0.227414
| 0.043056
| 0.146997
| 0.07181
| 0.357262
| 0.000007
| 0.117647
| 0.141791
| 0
| 0.000041
| -8.5
| -5.5
| -8.9
| -8.4
| -7.9
| 0.779615
|
C[C@H](N[C@H]1CCCN(c2cccc(F)c2)C1=O)c1csnn1
|
C[C@H]N[C@H]CCCNcccccF)c6))))))C6=O))))))))ccsnn5
|
[C][C@H1][Branch2][Ring1][Branch2][N][C@H1][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][S][N][=N][Ring1][Branch1]
|
[C@H]14CCCN6C1=O.c16cccc(F)c1.c15csnn1.C[C@H]35.N34
| 0.321839
| 0.333333
| 0.155172
| 0.533761
| 0.009881
| 0.098122
| 0.08
| 0
| 0.000315
| 0.02
| 0.101622
| 0.123408
| 0.210868
| 0.059802
| 0.313625
| 0.036559
| 0.38435
| 0.026375
| 0.165354
| 0.128788
| 0
| 0.161467
| -8.1
| -7
| -8.7
| -8.3
| -9
| 0.940311
|
Cc1ccc2cccc(C(=O)NC[C@H](C)NCc3ccnn3C)c2n1
|
CccccccccC=O)NC[C@H]C)NCcccnn5C))))))))))))c6n%10
|
[C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2]
|
Cc1ccc2cccc8c2n1.c19ccnn1C.C5[C@@H]6C.C48=O.N45.N67.C79
| 0.294737
| 0.406638
| 0.183333
| 0.554504
| 0.00279
| 0.316785
| 0.12
| 0
| 0
| 0.01
| 0.052632
| 0.122098
| 0.190052
| 0.240943
| 0.11177
| 0.02979
| 0.415695
| 0.06013
| 0.19084
| 0.145985
| 0
| 0.035527
| -8.4
| -6.7
| -9
| -9
| -8
| 0.723147
|
O=C1NCC[C@H]1C(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1ncc[nH]1
|
O=CNCC[C@H]5C=O)NCC[C@H]CC[C@@H]C7)N5C=O)cncc[nH]5
|
[O][=C][N][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1]
|
C15C[C@H]2CC[C@@H](C1)N24.O=C1NCC[C@H]17.c16ncc[nH]1.C37=O.C46=O.N35
| 0.128205
| 0.110089
| 0.060606
| 0.51252
| 0.004175
| 0.527145
| 0.06
| 0
| 0
| 0.04
| 0.094809
| 0.079407
| 0.154971
| 0.653264
| 0.15454
| 0.000887
| 0.352253
| 0
| 0.076923
| 0.083916
| 0
| 0.054632
| -8.6
| -7.7
| -5.9
| -7.6
| -8
| 0.666625
|
CCCC[C@@H](NCc1ccc(OC)c(OCC(C)C)c1)C(=O)O
|
CCCC[C@@H]NCccccOC))cOCCC)C))))c6))))))))C=O)O
|
[C][C][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][=N][C][=Branch1][C][=O][O]
|
CCCC[C@@H]5C(=O)O.c17ccc3c4c1.C2C(C)C.N56.C67.O3C.O24
| 0.360784
| 0.007908
| 0.089431
| 0.517714
| 0.000843
| 0.252333
| 0
| 0
| 0
| 0.01
| 0.068796
| 0.093043
| 0.363002
| 0.092638
| 0.154088
| 0.115724
| 0.360102
| 0.000002
| 0.112782
| 0.155039
| 0
| 0.00004
| -6.9
| -6.1
| -6.9
| -6.6
| -6.9
| 0.652548
|
C[C@H](NC(N)=O)C(=O)NC[C@H](C1CC1)N(C)C(=O)[C@H]1CCC(=O)N1
|
C[C@H]NCN)=O)))C=O)NC[C@H]CCC3)))NC)C=O)[C@H]CCC=O)N5
|
[C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
|
[C@H]18CCC(=O)N1.C[C@H]5C3=O.C6[C@@H]79.C2(N)=O.C19CC1.N47C.C48=O.N25.N36
| 0.12
| 0.117239
| 0.038462
| 0.50707
| 0.001686
| 0.488277
| 0.05
| 0
| 0
| 0
| 0.127131
| 0.067946
| 0.151383
| 0.602277
| 0.008732
| 0.000103
| 0.344017
| 0
| 0.087591
| 0.086957
| 0
| 0.001418
| -7.6
| -7.2
| -8.1
| -7.1
| -6.8
| 0.457319
|
Cc1sc(=O)n(CC(=O)OCc2ccnc(C#N)c2)c1C
|
Ccsc=O)nCC=O)OCcccncC#N))c6))))))))))c5C
|
[C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][O][C][C][=C][C][=N][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Ring2][Ring1][Ring1][C]
|
Cc1sc(=O)n5c1C.c16ccnc(C#N)c1.C5C3=O.O34.C46
| 0.263566
| 0.157893
| 0.141593
| 0.542017
| 0.000198
| 0.403428
| 0.03
| 0.000002
| 0.033688
| 0
| 0.037878
| 0.104656
| 0.140179
| 0.520153
| 0.30532
| 0.0129
| 0.396825
| 0.064675
| 0.144
| 0.170732
| 0
| 0.033522
| -7.1
| -5.9
| -7.3
| -7
| -7.5
| 0.799736
|
C[C@@H]1CN(C(=O)Cc2ncc[nH]2)C[C@H]1NCCC(C)(C)C
|
C[C@@H]CNC=O)Ccncc[nH]5)))))))C[C@H]5NCCCC)C)C
|
[C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C@H1][Ring1][=N][N][C][C][C][Branch1][C][C][Branch1][C][C][C]
|
C[C@@H]1CN3C[C@H]15.C4CC(C)(C)C.c16ncc[nH]1.C3(=O)C6.N45
| 0.245211
| 0.125134
| 0.066116
| 0.508798
| 0.011667
| 0.123954
| 0.05
| 0
| 0
| 0.02
| 0.101266
| 0.078269
| 0.199828
| 0.087758
| 0.133444
| 0.014265
| 0.346629
| 0.002298
| 0.091603
| 0.107692
| 0
| 0.00021
| -7.1
| -6.1
| -7.2
| -6.9
| -6.8
| 0.870094
|
COCC[C@H](NC(=O)C(=O)NC[C@@H]1CN(C)CCN1C)C(C)(C)C
|
COCC[C@H]NC=O)C=O)NC[C@@H]CNC)CCN6C))))))))))))CC)C)C
|
[C][O][C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][C]
|
C4C[C@H]5C(C)(C)C.[C@@H]17CN(C)CCN1C.C2(=O)C3=O.CO4.N25.N36.C67
| 0.13468
| 0.006553
| 0.038462
| 0.510077
| 0.007028
| 0.308245
| 0
| 0
| 0
| 0.01
| 0.094118
| 0.083062
| 0.159645
| 0.284966
| 0.007861
| 0.000996
| 0.348561
| 0
| 0.128788
| 0.086957
| 0
| 0
| -6.8
| -5.9
| -6.7
| -6.2
| -6.4
| 0.660495
|
CO[C@@H]1CN(C(=O)CC2CC2)C[C@H]1NC(=O)[C@H]1CCCN1C
|
CO[C@@H]CNC=O)CCCC3)))))C[C@H]5NC=O)[C@H]CCCN5C
|
[C][O][C@@H1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][C@H1][Ring1][O][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C]
|
[C@@H]15CN3C[C@H]16.[C@H]17CCCN1C.C3(=O)C8.C18CC1.C47=O.CO5.N46
| 0.094276
| 0.308607
| 0.03125
| 0.506493
| 0.00323
| 0.134783
| 0.01
| 0
| 0
| 0.02
| 0.110432
| 0.071526
| 0.182254
| 0.106251
| 0.008634
| 0.001389
| 0.343145
| 0
| 0.097744
| 0.065217
| 0
| 0.000445
| -7.2
| -5.7
| -6.9
| -6.5
| -7.3
| 0.789238
|
CCNCc1cn(C2CN(C(=O)c3nnc(O)nc3O)C2)nn1
|
CCNCccnCCNC=O)cnncO)nc6O))))))))C4))))nn5
|
[C][C][N][C][C][=C][N][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O][C][Ring1][=C][N][=N][Ring2][Ring1][Ring1]
|
c17nnc(O)nc1O.c18cn9nn1.C19CN4C1.C47=O.CC5.N56.C68
| 0.281481
| 0.318689
| 0.071429
| 0.548916
| 0.006845
| 0.468772
| 0.01
| 0
| 0.000431
| 0
| 0.062598
| 0.080467
| 0.115414
| 0.650059
| 0.326431
| 0.000099
| 0.407251
| 0
| 0.095588
| 0.102941
| 0
| 0.007425
| -7.8
| -7.5
| -7.5
| -7.4
| -7.1
| 0.610963
|
CCC[C@@H](C)C(=O)NC1(CNC(=O)Cn2nc(C)cc2C)CCCC1
|
CCC[C@@H]C)C=O)NCCNC=O)CnncC)cc5C))))))))))CCCC5
|
[C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][P]
|
CCC[C@@H](C)C3=O.n17nc(C)cc1C.C158CCCC1.C4(=O)C7.N35.C68.N46
| 0.171617
| 0.137955
| 0.085271
| 0.527564
| 0.000876
| 0.377286
| 0.01
| 0
| 0
| 0
| 0.100504
| 0.087167
| 0.181425
| 0.238795
| 0.175687
| 0.044738
| 0.374986
| 0.000141
| 0.115942
| 0.123188
| 0
| 0
| -7.6
| -6.9
| -7.9
| -7.1
| -7.5
| 0.757658
|
COC[C@H](C)N1CCCO[C@@H](CNC(=O)Cc2cc(C)[nH]n2)C1
|
COC[C@H]C)NCCCO[C@@H]CNC=O)CcccC)[nH]n5)))))))))C7
|
[C][O][C][C@H1][Branch1][C][C][N][C][C][C][O][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C][Ring2][Ring1][C]
|
N15CCCO[C@@H]7C1.c18cc(C)[nH]n1.C4[C@@H]5C.C3(=O)C8.CO4.C67.N36
| 0.163265
| 0.135667
| 0.070866
| 0.526202
| 0.031562
| 0.444697
| 0.02
| 0
| 0
| 0.02
| 0.105882
| 0.09136
| 0.207834
| 0.407898
| 0.152754
| 0.003159
| 0.372927
| 0.000006
| 0.119403
| 0.118519
| 0
| 0.000124
| -7
| -6.1
| -7.9
| -7.2
| -6.9
| 0.763563
|
CNC(=O)[C@H]1CN(S(=O)(=O)[C@@H](C)C(=O)N(C)C)CCO1
|
CNC=O)[C@H]CNS=O)=O)[C@@H]C)C=O)NC)C)))))CCO6
|
[C][N][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][Ring1][S]
|
S4(=O)(=O)[C@@H](C)C3=O.[C@H]15CN4CCO1.C25=O.N3(C)C.CN2
| 0.153257
| 0.005309
| 0.060345
| 0.506925
| 0.000358
| 0.384233
| 0.01
| 0
| 0.000007
| 0
| 0.117041
| 0.074307
| 0.090835
| 0.613037
| 0.007583
| 0.000036
| 0.343798
| 0
| 0.132231
| 0.078125
| 0
| 0.002946
| -6.6
| -5.9
| -7.2
| -6.8
| -6.4
| 0.663624
|
CCn1nncc1CNCCNC(=O)[C@H]1COCCN1C(C)=O
|
CCnnncc5CNCCNC=O)[C@H]COCCN6CC)=O
|
[C][C][N][N][=N][C][=C][Ring1][Branch1][C][N][C][C][N][C][=Branch1][C][=O][C@H1][C][O][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O]
|
[C@H]17COCCN13.n18nncc19.C5C6.C27=O.C3(C)=O.CC8.C49.N45.N26
| 0.194444
| 0.131093
| 0.054264
| 0.526427
| 0.001817
| 0.460553
| 0.03
| 0
| 0
| 0.01
| 0.07964
| 0.082107
| 0.151659
| 0.674432
| 0.148248
| 0.000125
| 0.373268
| 0
| 0.102941
| 0.086331
| 0
| 0.003322
| -7.2
| -6
| -6.7
| -6.7
| -6.6
| 0.60795
|
CCN(CC)Cc1ccc(C)cc1-c1cnn(C)c1
|
CCNCC))CccccC)cc6-ccnnC)c5
|
[C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1]
|
c15ccc(C)cc16.c16cnn(C)c1.N234.CC2.C3C.C45
| 0.363636
| 0.14748
| 0.180952
| 0.516074
| 0.00936
| 0.000198
| 0.1
| 0
| 0
| 0.02
| 0.04413
| 0.118316
| 0.209366
| 0.00016
| 0.279751
| 0.019144
| 0.357624
| 0
| 0.179487
| 0.139344
| 0
| 0.041933
| -7.2
| -6.7
| -7.2
| -7.1
| -7.4
| 0.819651
|
CO[C@@H]1CC[C@H](OC(=O)c2ccc(-c3n[nH]c(C)n3)cc2)C1
|
CO[C@@H]CC[C@H]OC=O)cccc-cn[nH]cC)n5)))))cc6))))))))C5
|
[C][O][C@@H1][C][C][C@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Ring2]
|
c17ccc8cc1.[C@@H]15CC[C@H]6C1.c18n[nH]c(C)n1.C47=O.CO5.O46
| 0.266667
| 0.431788
| 0.165217
| 0.531991
| 0.000764
| 0.414061
| 0.28
| 0
| 0.000008
| 0.06
| 0.114994
| 0.119056
| 0.203333
| 0.280095
| 0.341565
| 0.045034
| 0.381675
| 0.113994
| 0.138462
| 0.164063
| 0
| 0.207328
| -8
| -6.8
| -8.4
| -8.2
| -9
| 0.877966
|
O=C(NCc1noc2c1CCCC2)[C@H]1CCCS1
|
O=CNCcnocc5CCCC6)))))))))))[C@H]CCCS5
|
[O][=C][Branch1][S][N][C][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C@H1][C][C][C][S][Ring1][Branch1]
|
c16noc2c1CCCC2.[C@H]15CCCS1.O=C35.N34.C46
| 0.203922
| 0.256074
| 0.042017
| 0.516842
| 0.004352
| 0.062121
| 0.04
| 0
| 0.001306
| 0.01
| 0.07785
| 0.061879
| 0.131148
| 0.047678
| 0.131242
| 0.01645
| 0.358784
| 0.016493
| 0.078125
| 0.094488
| 0
| 0.02951
| -7.6
| -6.2
| -7.5
| -7.6
| -8
| 0.909618
|
N#Cc1ccc(NC2(CNC(=O)CN3CCOCC3)CC2)nn1
|
N#CccccNCCNC=O)CNCCOCC6))))))))))CC3))))nn6
|
[N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][N][=N][Ring2][Ring1][Branch1]
|
N#Cc1ccc8nn1.N17CCOCC1.C159CC1.C4(=O)C7.N58.C69.N46
| 0.208333
| 0.288675
| 0.070313
| 0.536386
| 0.002208
| 0.523185
| 0.03
| 0
| 0.000001
| 0.04
| 0.05093
| 0.083035
| 0.132716
| 0.719409
| 0.113983
| 0.000873
| 0.388316
| 0
| 0.126866
| 0.101449
| 0
| 0.067105
| -7
| -6.2
| -7.1
| -7
| -7.4
| 0.745072
|
CCOc1cc(-c2cc(COC)nc(C)n2)ccc1OC
|
CCOccc-cccCOC)))ncC)n6))))))ccc6OC
|
[C][C][O][C][=C][C][Branch1][P][C][=C][C][Branch1][Ring2][C][O][C][=N][C][Branch1][C][C][=N][Ring1][#Branch2][=C][C][=C][Ring1][S][O][C]
|
c15cc8ccc16.c18cc7nc(C)n1.CC3.O35.C47.O4C.O6C
| 0.242424
| 0.174588
| 0.160714
| 0.540838
| 0.000169
| 0.054648
| 0.07
| 0
| 0.000003
| 0
| 0.040996
| 0.123308
| 0.209283
| 0.031439
| 0.256074
| 0.049357
| 0.395044
| 0.000518
| 0.142857
| 0.169355
| 0
| 0.15649
| -7.2
| -7
| -7.3
| -7.1
| -6.8
| 0.817544
|
C[C@@]1(C(=O)NC2CN(C(=O)C3=CCCCCC3)C2)CNC(=O)C1
|
C[C@@]C=O)NCCNC=O)C=CCCCCC7))))))))C4))))))CNC=O)C5
|
[C][C@@][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=N][C][N][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1]
|
C5(=O)C1=CCCCCC1.C[C@@]17CNC(=O)C1.C16CN5C1.C47=O.N46
| 0.105611
| 0.304997
| 0.054688
| 0.508677
| 0.001216
| 0.42047
| 0.06
| 0
| 0
| 0
| 0.082738
| 0.075581
| 0.178824
| 0.343865
| 0.007184
| 0.004241
| 0.346445
| 0.00022
| 0.07971
| 0.102941
| 0
| 0.004424
| -8.5
| -7.3
| -8.7
| -8.8
| -7.9
| 0.804816
|
O=C(NC1[C@@H]2CN(CC[C@@H]3CCCO3)C[C@@H]12)c1ccc(Cl)o1
|
O=CNC[C@@H]CNCC[C@@H]CCCO5)))))))C[C@@H]65)))))))ccccCl)o5
|
[O][=C][Branch2][Ring1][#Branch1][N][C][C@@H1][C][N][Branch1][#Branch2][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C@@H1][Ring1][=N][Ring1][N][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1]
|
C16[C@@H]2CN5C[C@@H]12.c17ccc(Cl)o1.[C@@H]18CCCO1.O=C47.C5C8.N46
| 0.180556
| 0.122143
| 0.062992
| 0.515538
| 0.116944
| 0.069917
| 0
| 0
| 0
| 0.02
| 0.081395
| 0.08258
| 0.204082
| 0.044985
| 0.139633
| 0.020972
| 0.356813
| 0.011548
| 0.120301
| 0.094891
| 0
| 0.075291
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.90154
|
COc1ccc(C)cc1CCNC(=O)NC[C@@H]1CCC[C@@H]1C
|
COccccC)cc6CCNC=O)NC[C@@H]CCC[C@@H]5C
|
[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C]
|
c14ccc(C)cc18.[C@@H]17CCC[C@@H]1C.C8C5.C23=O.CO4.N25.N36.C67
| 0.325581
| 0.155194
| 0.117647
| 0.518014
| 0.012815
| 0.04109
| 0
| 0
| 0
| 0
| 0.130289
| 0.11318
| 0.279399
| 0.016828
| 0.150186
| 0.063104
| 0.360554
| 0.000001
| 0.139535
| 0.147287
| 0
| 0.000284
| -7.6
| -6.9
| -8.4
| -7.6
| -8.1
| 0.847119
|
Cn1cccc1C(=O)N1C[C@@H](CNC(=O)CNC(N)=O)[C@H](O)C1
|
Cncccc5C=O)NC[C@@H]CNC=O)CNCN)=O)))))))[C@H]O)C5
|
[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=O][C@H1][Branch1][C][O][C][Ring1][#C]
|
N12C[C@@H]8[C@H](O)C1.Cn1cccc17.C3(=O)C6.C27=O.C4(N)=O.C58.N35.N46
| 0.215054
| 0.136766
| 0.080645
| 0.513612
| 0.00115
| 0.535357
| 0.02
| 0
| 0
| 0
| 0.081514
| 0.092492
| 0.197767
| 0.692893
| 0.149532
| 0.000044
| 0.353903
| 0
| 0.121212
| 0.103704
| 0
| 0.024802
| -8.2
| -7.3
| -5.7
| -7.1
| -7.6
| 0.51139
|
CC1(C)[C@H]2CN(C(=S)Nc3ccc(C#N)c(Cl)c3)C[C@@H]21
|
CCC)[C@H]CNC=S)NccccC#N))cCl)c6))))))))C[C@@H]56
|
[C][C][Branch1][C][C][C@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C@@H1][Ring1][P][Ring2][Ring1][Ring1]
|
CC1(C)[C@H]2CN(C(=S)N4)C[C@@H]21.c14ccc(C#N)c(Cl)c1
| 0.333333
| 0.358057
| 0.095652
| 0.523827
| 0.000323
| 0.006308
| 0.02
| 0
| 0.001677
| 0
| 0.096077
| 0.088643
| 0.181501
| 0.002921
| 0.102031
| 0.043475
| 0.369339
| 0
| 0.111111
| 0.119048
| 0
| 0.111043
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.806151
|
CC(C)C(=O)N1CCC[C@H]1CNCc1nnc(C(F)F)s1
|
CCC)C=O)NCCC[C@H]5CNCcnncCF)F))s5
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2]
|
N12CCC[C@H]15.c16nnc7s1.CC(C)C2=O.C7(F)F.C35.N34.C46
| 0.245211
| 0.104052
| 0.066116
| 0.529327
| 0.005978
| 0.086863
| 0.02
| 0
| 0.000021
| 0.01
| 0.122413
| 0.065452
| 0.130399
| 0.059312
| 0.152892
| 0.02113
| 0.37765
| 0.035644
| 0.1
| 0.082707
| 0
| 0.029888
| -6.8
| -6.7
| -7.2
| -6.6
| -7.3
| 0.873554
|
C[C@@H]1C[C@@H](NC(=O)c2cncc3nc[nH]c23)CN1C(=O)CC1CCC1
|
C[C@@H]C[C@@H]NC=O)ccnccnc[nH]c95)))))))))))CN5C=O)CCCCC4
|
[C][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][N][Ring1][P][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2]
|
c17cncc2nc[nH]c12.C[C@@H]1C[C@@H]6CN15.C5(=O)C8.C18CCC1.C47=O.N46
| 0.19802
| 0.128079
| 0.083969
| 0.526407
| 0.008352
| 0.584881
| 0.13
| 0
| 0
| 0.04
| 0.10367
| 0.091734
| 0.187997
| 0.568198
| 0.428174
| 0.024496
| 0.373237
| 0.028858
| 0.106383
| 0.097902
| 0
| 0.025478
| -9.5
| -7.4
| -6.6
| -9
| -8.3
| 0.887997
|
CC[C@H](CO)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
|
CC[C@H]CO))NCCNS=O)=O)cc[nH]cncccc96))))))))))CC6
|
[C][C][C@H1][Branch1][Ring1][C][O][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C]
|
S5(=O)(=O)c1c[nH]c2ncccc12.N14CCN5CC1.CC[C@@H]4CO
| 0.278388
| 0.356348
| 0.133333
| 0.525126
| 0.210339
| 0.599466
| 0.35
| 0
| 0
| 0.07
| 0.068182
| 0.155287
| 0.191358
| 0.634729
| 0.325102
| 0.004264
| 0.371301
| 0.000143
| 0.219512
| 0.126866
| 0
| 0.036991
| -7.6
| -6.8
| -7.7
| -7.6
| -7.2
| 0.835014
|
COc1ccc(O)c([C@@H](C)NC(=O)c2c(OC)ncnc2OC)c1
|
COccccO)c[C@@H]C)NC=O)ccOC))ncnc6OC)))))))))))c6
|
[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][N][=C][N][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][=Branch1]
|
c16ccc(O)c9c1.c18c4ncnc15.[C@H]79C.C38=O.CO6.N37.O4C.O5C
| 0.348485
| 0.156864
| 0.132231
| 0.558297
| 0.001531
| 0.476527
| 0.11
| 0
| 0.000002
| 0
| 0.061199
| 0.098693
| 0.128852
| 0.696869
| 0.295468
| 0.017421
| 0.421427
| 0.004955
| 0.126866
| 0.169231
| 0
| 0.134405
| -7.4
| -6.8
| -7.6
| -7.9
| -7
| 0.829045
|
CCO[C@H](CCN(C)C)CNC(=O)[C@@H]1CC(=O)N[C@H](CC)C1
|
CCO[C@H]CCNC)C))))CNC=O)[C@@H]CC=O)N[C@H]CC))C6
|
[C][C][O][C@H1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][Ring1][=Branch2]
|
[C@@H]17CC(=O)N[C@H]8C1.[C@H]4(C6)CC5.N5(C)C.C27=O.CC3.O34.N26.C8C
| 0.125
| 0.006894
| 0.031496
| 0.510535
| 0.001901
| 0.248874
| 0.02
| 0
| 0
| 0.01
| 0.119334
| 0.082533
| 0.206388
| 0.229273
| 0.008228
| 0.003857
| 0.349252
| 0.000007
| 0.098485
| 0.114504
| 0
| 0.000002
| -6.2
| -5.8
| -6.8
| -6.4
| -6.4
| 0.659338
|
C[C@@H]1NC(=O)[C@H](CCC(=O)Nc2ccsc2)NC1=O
|
C[C@@H]NC=O)[C@H]CCC=O)Ncccsc5)))))))))NC6=O
|
[C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][N][C][Ring1][P][=O]
|
C[C@@H]1NC(=O)[C@H]5NC1=O.C5CC3=O.c14ccsc1.N34
| 0.203922
| 0.13782
| 0.087719
| 0.510294
| 0.001615
| 0.457759
| 0.04
| 0.000002
| 0.033688
| 0.01
| 0.057706
| 0.092031
| 0.125654
| 0.583477
| 0.114779
| 0.002631
| 0.348889
| 0.000058
| 0.104
| 0.14876
| 0
| 0.012256
| -7.4
| -6.1
| -7.6
| -6.8
| -6.7
| 0.749447
|
C[C@H](C#N)C(=O)N1CC[C@H](N(C)CC(=O)NCc2ccc(F)cc2)C1
|
C[C@H]C#N))C=O)NCC[C@H]NC)CC=O)NCccccF)cc6)))))))))))C5
|
[C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1]
|
c18ccc(F)cc1.C[C@H](C#N)C3=O.N13CC[C@H]7C1.C5C4=O.N57C.N46.C68
| 0.266667
| 0.142292
| 0.12
| 0.522978
| 0.004534
| 0.419994
| 0.03
| 0
| 0
| 0.04
| 0.101124
| 0.100565
| 0.200456
| 0.356749
| 0.150186
| 0.009609
| 0.368056
| 0.008275
| 0.175573
| 0.165414
| 0
| 0.033955
| -7.8
| -6.7
| -8.1
| -8.3
| -8.2
| 0.83784
|
O=C(O)CNC(=O)c1ccc(NC(=S)NCc2ccccc2)cc1
|
O=CO)CNC=O)ccccNC=S)NCcccccc6))))))))))cc6
|
[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P]
|
c17ccc6cc1.c18ccccc1.N6C(=S)N5.O=C(O)C4.C37=O.N34.C58
| 0.219931
| 0.151392
| 0.168067
| 0.53143
| 0.00077
| 0.538019
| 0
| 0
| 0.000024
| 0.04
| 0.014809
| 0.086596
| 0.111362
| 0.566343
| 0.307389
| 0.025821
| 0.380827
| 0.133404
| 0.167939
| 0.124088
| 0
| 0.308116
| -7.2
| -7.2
| -8.1
| -8
| -8.7
| 0.599881
|
CCN1CCC[C@H](NC(=O)NC[C@@]2(C)CCOC3(CCC3)C2)C1
|
CCNCCC[C@H]NC=O)NC[C@@]C)CCOCCCC4)))C6))))))))))C6
|
[C][C][N][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch2][C][Ring2][Ring1][Branch1]
|
[C@]19(C)CCOC2(CCC2)C1.N16CCC[C@H]8C1.C45=O.CC6.N48.N57.C79
| 0.118812
| 0.260133
| 0.022556
| 0.507598
| 0.015102
| 0.055923
| 0.02
| 0
| 0
| 0
| 0.108511
| 0.053541
| 0.198582
| 0.031686
| 0.007381
| 0.029225
| 0.344815
| 0.000005
| 0.086957
| 0.086331
| 0
| 0
| -8.1
| -6.4
| -8.2
| -6.8
| -8.2
| 0.835687
|
O=C(NC[C@H]1CCCCN1CCF)c1cc2ccccn2c1
|
O=CNC[C@H]CCCCN6CCF)))))))))))cccccccn6c9
|
[O][=C][Branch1][=C][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][F][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2]
|
c16cc2ccccn2c1.[C@H]17CCCCN15.O=C36.C5CF.N34.C47
| 0.246377
| 0.370266
| 0.106557
| 0.519768
| 0.617359
| 0.005891
| 0.01
| 0
| 0
| 0.02
| 0.068005
| 0.108437
| 0.183133
| 0.003789
| 0.379563
| 0.022088
| 0.363204
| 0.000022
| 0.192
| 0.094891
| 0
| 0.075028
| -8.2
| -6.8
| -8.1
| -7.8
| -7.9
| 0.921165
|
Cc1cn(-c2ccccc2)nc1C(=O)NCCCC(N)=O
|
Cccn-cccccc6))))))nc5C=O)NCCCCN)=O
|
[C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O]
|
Cc1cn6nc15.c16ccccc1.C4CCC(N)=O.C35=O.N34
| 0.242424
| 0.174588
| 0.181818
| 0.523783
| 0.000403
| 0.534868
| 0.01
| 0
| 0.000109
| 0
| 0.020141
| 0.107635
| 0.14262
| 0.640744
| 0.318896
| 0.00888
| 0.369272
| 0.013928
| 0.170732
| 0.115385
| 0
| 0.164514
| -7.7
| -6.3
| -9.1
| -7.9
| -7.9
| 0.781148
|
O=C(O)C1CCN(C(=O)Nc2nccs2)CC1
|
O=CO)CCCNC=O)Ncnccs5)))))))CC6
|
[O][=C][Branch1][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=C]
|
C16CCN3CC1.c15nccs1.O=C6O.C34=O.N45
| 0.216667
| 0.108482
| 0.0625
| 0.512241
| 0.001527
| 0.459529
| 0
| 0.001327
| 0.282063
| 0
| 0.1
| 0.072392
| 0.133333
| 0.456304
| 0.155303
| 0.0119
| 0.351831
| 0.020015
| 0.108333
| 0.080645
| 0
| 0.000511
| -7.6
| -6.4
| -6.7
| -7.2
| -8
| 0.837983
|
O=C(N[C@@H]1CCc2nc[nH]c2C1)c1ccnn1C1CCCC1
|
O=CN[C@@H]CCcnc[nH]c5C9))))))))))cccnn5CCCCC5
|
[O][=C][Branch1][#C][N][C@@H1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1]
|
[C@@H]14CCc2nc[nH]c2C1.c15ccnn16.C16CCCC1.O=C35.N34
| 0.194444
| 0.11177
| 0.079365
| 0.545857
| 0.028336
| 0.383521
| 0.12
| 0
| 0
| 0.04
| 0.086514
| 0.088894
| 0.181384
| 0.285559
| 0.390567
| 0.023396
| 0.402628
| 0.189671
| 0.094891
| 0.094203
| 0
| 0.079515
| -8.8
| -7.7
| -8.4
| -8.2
| -8.1
| 0.91
|
COc1ccc(F)cc1[C@H](C)NC(=O)c1cc([N+](=O)[O-])c[nH]1
|
COccccF)cc6[C@H]C)NC=O)ccc[N+]=O)[O-]))c[nH]5
|
[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][NH1][Ring1][Branch2]
|
c13ccc(F)cc16.c15cc([N+](=O)[O-])c[nH]1.[C@@H]46C.C25=O.CO3.N24
| 0.222222
| 0.152099
| 0.149123
| 0.547996
| 0.000207
| 0.488483
| 0.03
| 0
| 0.013192
| 0.08
| 0.047059
| 0.10762
| 0.12963
| 0.514552
| 0.28748
| 0.055622
| 0.40586
| 0.013354
| 0.132813
| 0.131783
| 0
| 0.044882
| -7.6
| -7.5
| -8.9
| -7.7
| -8.1
| 0.654953
|
CN(C[C@@H](O)CNCCN1C(=O)CCC1=O)C(=O)c1ncn(C)n1
|
CNC[C@@H]O)CNCCNC=O)CCC5=O))))))))))))C=O)cncnC)n5
|
[C][N][Branch2][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1]
|
N17C(=O)CCC1=O.c16ncn(C)n1.C3[C@@H](O)C4.CN23.C5C7.C26=O.N45
| 0.208333
| 0.121192
| 0.07874
| 0.526311
| 0.001491
| 0.503968
| 0.01
| 0
| 0
| 0.05
| 0.07323
| 0.102003
| 0.157407
| 0.65655
| 0.133774
| 0.000025
| 0.373092
| 0
| 0.135338
| 0.117647
| 0
| 0.011274
| -6.8
| -6.2
| -5.9
| -6.6
| -6.7
| 0.414752
|
CNC(=O)CN1CCN([C@@H]2CCN(C(=O)Cn3nccn3)C2)CC1
|
CNC=O)CNCCN[C@@H]CCNC=O)Cnnccn5)))))))C5)))))CC6
|
[C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch1][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][N][=C][C][=N][Ring1][Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Ring1]
|
N16CCN7CC1.[C@@H]17CCN5C1.n18nccn1.C4(=O)C6.C5(=O)C8.CN4
| 0.114286
| 0.299253
| 0.052632
| 0.515209
| 0.023795
| 0.546918
| 0.07
| 0
| 0
| 0.03
| 0.070829
| 0.081729
| 0.167811
| 0.541589
| 0.141306
| 0.000045
| 0.356315
| 0
| 0.149254
| 0.068966
| 0
| 0.00116
| -7.7
| -6.3
| -7.4
| -7.3
| -7.1
| 0.686231
|
Cc1cc(C(=O)N2CC[C@@H](NC(=O)c3cnccn3)C2)oc1C
|
CcccC=O)NCC[C@@H]NC=O)ccnccn6))))))))C5))))))oc5C
|
[C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][O][C][=Ring2][Ring1][Branch1][C]
|
Cc1cc7oc1C.N14CC[C@@H]6C1.c18cnccn1.C47=O.C58=O.N56
| 0.210526
| 0.381
| 0.123967
| 0.527154
| 0.002357
| 0.518227
| 0.02
| 0
| 0.00002
| 0
| 0.0923
| 0.106593
| 0.174455
| 0.593495
| 0.352089
| 0.011407
| 0.374366
| 0.032185
| 0.136364
| 0.135338
| 0
| 0.234014
| -8.6
| -7.5
| -8.8
| -7.9
| -8.6
| 0.923095
|
CC(C)(C)NC(=O)CNC(=O)CN1CCCNS1(=O)=O
|
CCC)C)NC=O)CNC=O)CNCCCNS6=O)=O
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][C][C][N][S][Ring1][=Branch1][=Branch1][C][=O][=O]
|
N16CCCNS1(=O)=O.CC4(C)C.C2(=O)C5.C3(=O)C6.N24.N35
| 0.151515
| 0.005841
| 0.042017
| 0.506127
| 0.001441
| 0.42032
| 0.04
| 0
| 0.000001
| 0
| 0.08584
| 0.064141
| 0.07767
| 0.613695
| 0.007548
| 0.000079
| 0.342593
| 0
| 0.095238
| 0.077519
| 0
| 0.002256
| -6.9
| -5.3
| -5.4
| -6.6
| -6.8
| 0.590821
|
COC(=O)CN(C)[C@@H](C)C(=O)NCc1ccc(C(=O)O)cc1
|
COC=O)CNC)[C@@H]C)C=O)NCccccC=O)O))cc6
|
[C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
|
c18ccc7cc1.[C@H]5(C)C3=O.C2(=O)C4.N45C.C7(=O)O.CO2.N36.C68
| 0.298039
| 0.008046
| 0.111111
| 0.516983
| 0.00028
| 0.538912
| 0.02
| 0
| 0.000002
| 0
| 0.066392
| 0.086103
| 0.174056
| 0.706484
| 0.156864
| 0.003207
| 0.358997
| 0.000018
| 0.152
| 0.178862
| 0
| 0.066055
| -7.4
| -6.3
| -7.5
| -7.4
| -7.6
| 0.711947
|
O=C(c1cncnc1-c1ccccc1)N1CC[C@@H]2NCC[C@@H]2C1
|
O=Cccncnc6-cccccc6))))))))))))NCC[C@@H]NCC[C@@H]5C9
|
[O][=C][Branch1][P][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2]
|
N13CC[C@@H]2NCC[C@@H]2C1.c14cncnc15.c15ccccc1.O=C34
| 0.286738
| 0.138497
| 0.130081
| 0.52508
| 0.003788
| 0.122056
| 0.08
| 0
| 0
| 0.03
| 0.077778
| 0.11616
| 0.188737
| 0.075325
| 0.334664
| 0.018676
| 0.371232
| 0.034472
| 0.176923
| 0.1
| 0
| 0.238713
| -8.6
| -6.4
| -8.5
| -8.7
| -8.1
| 0.921315
|
COCCOC[C@H](O)CN[C@@H]1CCCN(C(=O)CSCC#N)C1
|
COCCOC[C@H]O)CN[C@@H]CCCNC=O)CSCC#N))))))C6
|
[C][O][C][C][O][C][C@H1][Branch1][C][O][C][N][C@@H1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][S][C][C][#N][C][Ring1][=N]
|
[C@@H]19CCCN2C1.C5[C@H](O)C6.C2(=O)C7.C3C4.C8C#N.CO3.O45.N69.S78
| 0.163265
| 0.006057
| 0.022556
| 0.512559
| 0.002752
| 0.49671
| 0
| 0
| 0
| 0.02
| 0.086514
| 0.049676
| 0.163855
| 0.591306
| 0.007381
| 0.001066
| 0.352312
| 0
| 0.071429
| 0.06338
| 0
| 0.000246
| -5.9
| -5.2
| -6.3
| -5.7
| -6.1
| 0.502821
|
C[C@H]1CC[C@@H](CN)N(Cc2cccc(Br)c2F)C1
|
C[C@H]CC[C@@H]CN))NCcccccBr)c6F))))))))C6
|
[C][C@H1][C][C][C@@H1][Branch1][Ring1][C][N][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F][C][Ring1][P]
|
C[C@H]1CC[C@@H]4N3C1.c15cccc(Br)c1F.C4N.C35
| 0.378378
| 0.13463
| 0.110092
| 0.512194
| 0.041189
| 0.001147
| 0.01
| 0
| 0.000039
| 0.04
| 0.125408
| 0.09714
| 0.271457
| 0.000729
| 0.116334
| 0.028324
| 0.35176
| 0
| 0.134454
| 0.114754
| 0
| 0.045388
| -7.3
| -5.5
| -7.4
| -7.2
| -7.2
| 0.928326
|
COC[C@H](CCO)NC(=O)N=c1cc(C)n(-c2ccccc2)[nH]1
|
COC[C@H]CCO)))NC=O)N=cccC)n-cccccc6))))))[nH]5
|
[C][O][C][C@H1][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][=C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][N]
|
C3(=O)N=c1cc(C)n6[nH]1.C4[C@@H]5CCO.c16ccccc1.CO4.N35
| 0.26087
| 0.170052
| 0.142857
| 0.526591
| 0.000202
| 0.569913
| 0.01
| 0
| 0
| 0.02
| 0.044444
| 0.109691
| 0.167442
| 0.67878
| 0.338754
| 0.0083
| 0.373515
| 0.003721
| 0.171875
| 0.135338
| 0
| 0.057707
| -7.3
| -6.8
| -8
| -7.2
| -7
| 0.745156
|
Cc1ncccc1C(=O)N1CCCC[C@@H](NC(=O)[C@H]2CC=CCC2)C1
|
Ccncccc6C=O)NCCCC[C@@H]NC=O)[C@H]CC=CCC6))))))))C7
|
[C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][S]
|
N13CCCC[C@@H]5C1.Cc1ncccc17.[C@H]16CC=CCC1.C37=O.C46=O.N45
| 0.211221
| 0.35887
| 0.108527
| 0.514191
| 0.001442
| 0.179767
| 0.03
| 0
| 0
| 0
| 0.086022
| 0.091251
| 0.225146
| 0.075849
| 0.152628
| 0.058782
| 0.354777
| 0.000322
| 0.129496
| 0.097222
| 0
| 0.000532
| -9.1
| -6.6
| -7
| -8.9
| -8.8
| 0.860077
|
CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cnccn2)CC1
|
CCNCC))S=O)=O)NCCNC=O)ccnccn6)))))))CC6
|
[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C]
|
N45S(=O)(=O)N1CCN3CC1.c16cnccn1.C36=O.CC4.C5C
| 0.18638
| 0.118638
| 0.1
| 0.51297
| 0.002723
| 0.503577
| 0
| 0
| 0.000001
| 0
| 0.070435
| 0.118818
| 0.140515
| 0.544618
| 0.136627
| 0.000962
| 0.352933
| 0
| 0.196721
| 0.088889
| 0
| 0.023186
| -7.3
| -6.3
| -6.6
| -7
| -5.6
| 0.748701
|
CC(=O)NCC(=O)N[C@@H](C)C[C@@H](C)NCc1nnn(C)n1
|
CC=O)NCC=O)N[C@@H]C)C[C@@H]C)NCcnnnC)n5
|
[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1]
|
[C@H]5(C)C[C@H]6C.c18nnn(C)n1.C4C3=O.CC2=O.N24.N35.N67.C78
| 0.194757
| 0.006003
| 0.057851
| 0.528566
| 0.003229
| 0.374857
| 0
| 0
| 0
| 0
| 0.068041
| 0.055647
| 0.116086
| 0.658037
| 0.143969
| 0.000102
| 0.3765
| 0
| 0.075758
| 0.067164
| 0
| 0.001803
| -7
| -6.2
| -7.5
| -6.8
| -6
| 0.550513
|
O=C1C[C@H]2C[C@@H]1[C@H](C(=O)NCCc1ccc(Cl)cc1Cl)C2
|
O=CC[C@H]C[C@@H]5[C@H]C=O)NCCccccCl)cc6Cl)))))))))))C5
|
[O][=C][C][C@H1][C][C@@H1][Ring1][Branch1][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][C]
|
O=C1C[C@@H]2C[C@@H]5[C@H]1C2.c16ccc(Cl)cc1Cl.C35=O.C4C6.N34
| 0.27907
| 0.40298
| 0.101695
| 0.51343
| 0.002378
| 0.022127
| 0.04
| 0
| 0.000213
| 0.01
| 0.092962
| 0.114466
| 0.20017
| 0.009581
| 0.127803
| 0.052404
| 0.353628
| 0.000014
| 0.133858
| 0.132813
| 0
| 0.166425
| -8.1
| -6.4
| -8.8
| -7.9
| -9
| 0.922989
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.