SMILES
stringlengths 18
92
| Deep SMILES
stringlengths 17
96
| SELFIES
stringlengths 64
292
| SAFE
stringlengths 22
109
| Albuterol_Similarity
float64 0.08
0.64
| Amlodipine_MPO
float64 0
0.57
| Celecoxib_Rediscovery
float64 0
0.41
| Deco Hop
float64 0.25
0.62
| DRD2
float64 0
1
| Fexofenadine_MPO
float64 0
0.7
| GSK3B
float64 0
0.84
| Isomers_C7H8N2O2
float64 0
0.74
| Isomers_C9H10N2O2PF2Cl
float64 0
0.87
| JNK3
float64 0
0.43
| Median 1
float64 0
0.23
| Median 2
float64 0.01
0.21
| Mestranol_Similarity
float64 0.02
0.51
| Osimertinib_MPO
float64 0
0.8
| Perindopril_MPO
float64 0
0.48
| Ranolazine_MPO
float64 0
0.15
| Scaffold Hop
float64 0.33
0.52
| Sitagliptin_MPO
float64 0
0.44
| Thiothixene_Rediscovery
float64 0.01
0.4
| Troglitazone_Rediscovery
float64 0.02
0.28
| Valsartan_SMARTS
float64 0
0
| Zaleplon_MPO
float64 0
0.54
| docking_parp1
float64 -11.6
10k
| docking_fa7
float64 -9.7
10k
| docking_5ht1b
float64 -11.7
10k
| docking_jak2
float64 -11.1
10k
| docking_braf
float64 -11.2
10k
| QED
float64 0.11
0.95
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(CC(=O)NC(C)(C)C)C(=O)[C@@H]1NCC12CCCC2
|
CNCC=O)NCC)C)C)))))C=O)[C@@H]NCC4CCCC5
|
[C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][N][C][C][Ring1][Ring2][C][C][C][C][Ring1][Branch1]
|
[C@@H]17NCC12CCCC2.C5C3=O.C6(C)(C)C.CN45.C47=O.N36
| 0.20155
| 0.116821
| 0.033058
| 0.507211
| 0.001123
| 0.117583
| 0.03
| 0
| 0
| 0
| 0.112326
| 0.059382
| 0.159864
| 0.095501
| 0.007754
| 0.003889
| 0.344229
| 0.000103
| 0.094488
| 0.102362
| 0
| 0.000483
| -6.7
| -5.3
| -6.9
| -6.5
| -6.6
| 0.807509
|
COc1cc(CN2C[C@@H]3C(CNC(=O)[C@@H]4CC4(C)C)[C@H]3C2)on1
|
COcccCNC[C@@H]CCNC=O)[C@@H]CC3C)C)))))))[C@H]3C6)))))))on5
|
[C][O][C][C][=C][Branch2][Ring1][=N][C][N][C][C@@H1][C][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C@H1][Ring1][N][C][Ring1][#C][O][N][=Ring2][Ring1][Branch1]
|
N17C[C@@H]2C%11[C@H]2C1.c16cc%10on1.[C@@H]19CC1(C)C.C59=O.CO6.C7%10.C8%11.N58
| 0.212766
| 0.122143
| 0.062992
| 0.517638
| 0.006969
| 0.219245
| 0.02
| 0
| 0
| 0.01
| 0.125988
| 0.082649
| 0.240271
| 0.183966
| 0.139633
| 0.011563
| 0.359987
| 0.010987
| 0.11194
| 0.119403
| 0
| 0.00551
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.860973
|
CCO[C@H](CCN(C)C)CNC(=O)[C@H]1NCCC1(C)C
|
CCO[C@H]CCNC)C))))CNC=O)[C@H]NCCC5C)C
|
[C][C][O][C@H1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][N][C][C][C][Ring1][Branch1][Branch1][C][C][C]
|
[C@H]17NCCC1(C)C.[C@H]4(C6)CC5.N5(C)C.C27=O.CC3.O34.N26
| 0.20155
| 0.006586
| 0.01626
| 0.510946
| 0.003422
| 0.050316
| 0.01
| 0
| 0
| 0.01
| 0.118624
| 0.055216
| 0.179156
| 0.046058
| 0.007512
| 0.003011
| 0.349873
| 0.000001
| 0.085938
| 0.12
| 0
| 0.000002
| -6.3
| -5.7
| -6.2
| -6.1
| -6.7
| 0.69404
|
C[C@H](c1nnnn1C)N1CC(N(C)C(=O)c2ccon2)C1
|
C[C@H]cnnnn5C))))))NCCNC)C=O)cccon5)))))))C4
|
[C][C@H1][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][N][C][C][Branch1][S][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][=N]
|
c17nnnn1C.N14CC5C1.c16ccon1.C[C@@H]47.N35C.C36=O
| 0.245211
| 0.312348
| 0.075
| 0.527001
| 0.002157
| 0.44354
| 0.05
| 0
| 0.00058
| 0.01
| 0.101266
| 0.092657
| 0.132686
| 0.674514
| 0.320256
| 0.000706
| 0.374135
| 0
| 0.125984
| 0.099237
| 0
| 0.012418
| -7.6
| -6.1
| -7.3
| -7.2
| -7.1
| 0.764098
|
Cc1cc(-c2nccc(C#N)c2C)cc(C)c1C(=O)O
|
Cccc-cncccC#N))c6C)))))))ccC)c6C=O)O
|
[C][C][=C][C][Branch1][=C][C][=N][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][C][Branch1][C][C][=C][Ring1][S][C][=Branch1][C][=O][O]
|
Cc1cc4cc(C)c13.c14nccc(C#N)c1C.C3(=O)O
| 0.238095
| 0.146826
| 0.157407
| 0.529996
| 0.001467
| 0.328755
| 0.07
| 0
| 0.005499
| 0.02
| 0.056971
| 0.099187
| 0.0978
| 0.162895
| 0.261488
| 0.081709
| 0.378661
| 0.00177
| 0.130081
| 0.176471
| 0
| 0.113554
| -8.3
| -6.4
| -8.3
| -8
| -9.1
| 0.905017
|
CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(C)cc1C
|
CCC[C@H]NC=O)OCC)C)C)))))C=O)NccncC)cc6C
|
[C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C]
|
c17cnc(C)cc1C.CCC[C@H]6C4=O.C5(C)(C)C.C23=O.N36.O25.N47
| 0.254682
| 0.007319
| 0.1
| 0.527754
| 0.00082
| 0.399987
| 0.04
| 0
| 0
| 0
| 0.052307
| 0.074223
| 0.190916
| 0.222218
| 0.155457
| 0.103948
| 0.375272
| 0.000055
| 0.097744
| 0.122137
| 0
| 0.000727
| -7.7
| -6.5
| -7.7
| -7.2
| -7.9
| 0.871442
|
Cc1cc[nH]c1C(=O)N1C[C@H](C)[C@H](NC(=O)CN2CCCC2)C1
|
Cccc[nH]c5C=O)NC[C@H]C)[C@H]NC=O)CNCCCC5))))))))C5
|
[C][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][#C]
|
N13C[C@@H]6[C@@H](C)C1.Cc1cc[nH]c17.N15CCCC1.C4(=O)C5.C37=O.N46
| 0.194444
| 0.368782
| 0.079365
| 0.512062
| 0.060847
| 0.258933
| 0.03
| 0
| 0
| 0.02
| 0.093023
| 0.099918
| 0.194969
| 0.191803
| 0.152754
| 0.00599
| 0.351561
| 0.000641
| 0.145038
| 0.110294
| 0
| 0.001944
| -7.9
| -6.6
| -8
| -7.5
| -7.3
| 0.869977
|
CC(C)N1CCC[C@H]1C(=O)NCCNCC1CCOCC1
|
CCC)NCCC[C@H]5C=O)NCCNCCCCOCC6
|
[C][C][Branch1][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][O][C][C][Ring1][=Branch1]
|
N13CCC[C@H]17.C18CCOCC1.CC3C.C27=O.C4C5.N24.N56.C68
| 0.172043
| 0.097549
| 0.023438
| 0.506542
| 0.00522
| 0.053347
| 0.01
| 0
| 0
| 0
| 0.124065
| 0.05888
| 0.164103
| 0.043764
| 0.008452
| 0.003817
| 0.343219
| 0.000003
| 0.08209
| 0.065693
| 0
| 0.000002
| -6.7
| -5.6
| -6.8
| -6.5
| -7.1
| 0.688275
|
COC(=O)CCC(=O)N1CCCc2cc(F)cc(Cl)c21
|
COC=O)CCC=O)NCCCcccF)ccCl)c6%10
|
[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][N]
|
N14CCCc2cc(F)cc(Cl)c21.C3(=O)CCC4=O.CO3
| 0.273092
| 0.160012
| 0.105263
| 0.511849
| 0.009301
| 0.022541
| 0
| 0
| 0.012588
| 0.01
| 0.062017
| 0.096209
| 0.21164
| 0.013158
| 0.135235
| 0.033985
| 0.351239
| 0.000353
| 0.138211
| 0.119048
| 0
| 0.040602
| -7.4
| -6.6
| -8.4
| -7.9
| -8.1
| 0.806302
|
CC[C@H](OC(=O)Cc1c(Cl)cccc1Cl)C(=O)O
|
CC[C@H]OC=O)CccCl)cccc6Cl))))))))))C=O)O
|
[C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O]
|
c14c(Cl)cccc1Cl.CC[C@H]3C(=O)O.C2(=O)C4.O23
| 0.277056
| 0.008928
| 0.101852
| 0.504635
| 0.000285
| 0.148654
| 0.02
| 0.000362
| 0.160715
| 0
| 0.040541
| 0.08628
| 0.172285
| 0.078571
| 0.134331
| 0.054344
| 0.340337
| 0.001417
| 0.117647
| 0.12605
| 0
| 0.001155
| -6.8
| -5
| -6.9
| -6.8
| -6.9
| 0.847089
|
Cc1nccc(N2CC[C@H](N(C)C(=O)[C@@H]3C[C@H]3c3ccncc3)C2)n1
|
CcncccNCC[C@H]NC)C=O)[C@@H]C[C@H]3cccncc6)))))))))))C5)))))n6
|
[C][C][=N][C][=C][C][Branch2][Ring1][P][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2]
|
Cc1nccc5n1.N15CC[C@H]6C1.c18ccncc1.[C@@H]17C[C@H]18.N46C.C47=O
| 0.242424
| 0.127597
| 0.134921
| 0.525162
| 0.025954
| 0.168807
| 0.07
| 0
| 0
| 0.04
| 0.103683
| 0.112306
| 0.242424
| 0.110032
| 0.342327
| 0.020836
| 0.371356
| 0.025777
| 0.171642
| 0.120567
| 0
| 0.032156
| -9.6
| -7.2
| -8.8
| -8.4
| -9.3
| 0.854062
|
CNS(=O)(=O)CCC(=O)N[C@@H]1CN(C(=O)c2cc[nH]n2)C[C@@H]1C
|
CNS=O)=O)CCC=O)N[C@@H]CNC=O)ccc[nH]n5))))))C[C@@H]5C
|
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C@@H1][Ring1][N][C]
|
S5(=O)(=O)CCC3=O.[C@@H]16CN4C[C@@H]1C.c17cc[nH]n1.C47=O.CN5.N36
| 0.166667
| 0.132146
| 0.098361
| 0.513523
| 0.000599
| 0.46754
| 0.02
| 0
| 0.000001
| 0.02
| 0.082353
| 0.090847
| 0.171741
| 0.65117
| 0.140229
| 0.000167
| 0.353768
| 0
| 0.121212
| 0.103704
| 0
| 0.014309
| -7.2
| -6.6
| -6
| -7.5
| -6.5
| 0.606311
|
O=S(=O)(O)CCOCCOCCOCCO
|
O=S=O)O)CCOCCOCCOCCO
|
[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][O][C][C][O][C][C][O][C][C][O]
|
O=S(=O)(O)CC1.C2C3.C4C5.C6CO.O12.O34.O56
| 0.15
| 0.000039
| 0.045455
| 0.50537
| 0.00853
| 0.412827
| 0.02
| 0
| 0.000898
| 0.01
| 0.013889
| 0.026435
| 0.087562
| 0.58902
| 0.004663
| 0.000148
| 0.341448
| 0
| 0.057377
| 0.048387
| 0
| 0.00003
| -4.7
| -4.5
| -4.6
| -4.5
| -4.7
| 0.358614
|
CNC(=O)CN1CC([C@H](C)NC(=O)[C@H]2C[C@H]2C(N)=O)C1
|
CNC=O)CNCC[C@H]C)NC=O)[C@H]C[C@H]3CN)=O))))))))C4
|
[C][N][C][=Branch1][C][=O][C][N][C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][N][=O][C][Ring1][#C]
|
N15CC9C1.C3(=O)C5.[C@H]17C[C@H]18.[C@@H]69C.C47=O.C8(N)=O.CN3.N46
| 0.118519
| 0.111848
| 0.042017
| 0.507764
| 0.002784
| 0.464819
| 0.02
| 0
| 0.000001
| 0
| 0.12025
| 0.057325
| 0.126821
| 0.644089
| 0.00874
| 0.000044
| 0.345066
| 0
| 0.078125
| 0.061069
| 0
| 0.010628
| -6.2
| -5.7
| -6.7
| -6.2
| -7.2
| 0.539329
|
Cc1cc(C(=O)N2C[C@@H](NCc3ccccc3)C(C)(C)C2)ns1
|
CcccC=O)NC[C@@H]NCcccccc6))))))))CC)C)C5))))))ns5
|
[C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C][=N][S][Ring2][Ring1][=Branch1]
|
N14C[C@@H]6C(C)(C)C1.Cc1cc7ns1.c18ccccc1.C47=O.N56.C58
| 0.35249
| 0.428174
| 0.142857
| 0.517123
| 0.000703
| 0.018774
| 0
| 0
| 0
| 0.01
| 0.095059
| 0.115728
| 0.245359
| 0.010197
| 0.311086
| 0.04194
| 0.359209
| 0.000014
| 0.2
| 0.170543
| 0
| 0.048031
| -9.1
| -7.1
| -8.4
| -8
| -8.5
| 0.93738
|
C[C@H](CNCc1nncs1)CNC(=O)C(C)(C)C1CCCC1
|
C[C@H]CNCcnncs5))))))))CNC=O)CC)C)CCCCC5
|
[C][C@H1][Branch1][O][C][N][C][C][=N][N][=C][S][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][Branch1]
|
C2(=O)C7(C)C.C[C@H](C3)C5.c16nncs1.C17CCCC1.N34.C46.N25
| 0.251852
| 0.113082
| 0.047244
| 0.519549
| 0.002086
| 0.209107
| 0.03
| 0
| 0
| 0.01
| 0.130289
| 0.062067
| 0.175352
| 0.122315
| 0.168218
| 0.040228
| 0.362875
| 0.001842
| 0.097015
| 0.088235
| 0
| 0.000144
| -6.9
| -5.8
| -7.7
| -7.4
| -7.9
| 0.771176
|
COCCOCC(=O)N1CCC[C@H](C(=O)NCCN)C1
|
COCCOCC=O)NCCC[C@H]C=O)NCCN)))))C6
|
[C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][Ring1][N]
|
N12CCC[C@H]8C1.C6C2=O.C4C5.C38=O.C7CN.CO4.O56.N37
| 0.130435
| 0.007705
| 0.040984
| 0.511776
| 0.000854
| 0.467826
| 0
| 0
| 0
| 0.02
| 0.082559
| 0.059464
| 0.176367
| 0.611427
| 0.007919
| 0.000197
| 0.351129
| 0
| 0.084615
| 0.067669
| 0
| 0.001032
| -5.8
| -5.5
| -6.2
| -6
| -6.4
| 0.556371
|
CN(CCN(C)C(=O)[C@H]1CCS(=O)(=O)N1)CC(=O)N(C)C
|
CNCCNC)C=O)[C@H]CCS=O)=O)N5)))))))))CC=O)NC)C
|
[C][N][Branch2][Ring1][Branch2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C]
|
[C@H]17CCS(=O)(=O)N1.C6C3=O.CN46.C4C5.N25C.C27=O.N3(C)C
| 0.148148
| 0.006309
| 0.02439
| 0.505648
| 0.001588
| 0.441272
| 0.04
| 0
| 0
| 0
| 0.097823
| 0.057123
| 0.120325
| 0.56679
| 0.007233
| 0.000034
| 0.341869
| 0
| 0.09375
| 0.093023
| 0
| 0.001182
| -6.5
| -5.9
| -6.6
| -6.6
| -6.6
| 0.620841
|
O=C(Nc1c(Cl)cccc1C(=O)C(F)(F)F)c1nc[nH]n1
|
O=CNccCl)cccc6C=O)CF)F)F))))))))))cnc[nH]n5
|
[O][=C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][N][=C][NH1][N][=Ring1][Branch1]
|
c13c5cccc1Cl.C5(=O)C(F)(F)F.c14nc[nH]n1.O=C24.N23
| 0.212121
| 0.163045
| 0.185185
| 0.534139
| 0.000338
| 0.427235
| 0.02
| 0.018316
| 0.196912
| 0.05
| 0
| 0.083838
| 0.048157
| 0.435024
| 0.240523
| 0.026248
| 0.384921
| 0.00524
| 0.100775
| 0.1
| 0
| 0.000003
| -7.3
| -6.2
| -7.8
| -7.8
| -8.5
| 0.850903
|
C#CCO[C@H](C)C(=O)N[C@H]1[C@@H]2COC[C@H]1CN(C(=O)CN)C2
|
C#CCO[C@H]C)C=O)N[C@H][C@@H]COC[C@H]6CNC=O)CN)))C8
|
[C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][O][C][C@H1][Ring1][=Branch1][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][N][C][Ring1][N]
|
[C@H]17[C@@H]2COC[C@H]1CN4C2.[C@@H]6(C)C3=O.C4(=O)CN.C#CC5.O56.N37
| 0.138889
| 0.118638
| 0.03937
| 0.50736
| 0.002158
| 0.453238
| 0.02
| 0
| 0
| 0.04
| 0.089087
| 0.059425
| 0.154452
| 0.596966
| 0.008191
| 0.00008
| 0.344456
| 0
| 0.073529
| 0.072993
| 0
| 0.012075
| -6.9
| -6
| -7.2
| -6.8
| -6.2
| 0.607583
|
CC(=O)N1C[C@H](C(=O)N2N[C@H]3CC[C@H]2C3)Oc2ccccc21
|
CC=O)NC[C@H]C=O)NN[C@H]CC[C@H]6C5))))))))Occcccc6%10
|
[C][C][=Branch1][C][=O][N][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][N][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1]
|
N14C[C@H]5Oc2ccccc21.C5(=O)N1N[C@H]2CC[C@H]1C2.CC4=O
| 0.30303
| 0.15454
| 0.098361
| 0.510017
| 0.0014
| 0.157431
| 0
| 0
| 0.000008
| 0.01
| 0.10777
| 0.122062
| 0.220065
| 0.11512
| 0.144915
| 0.005976
| 0.348471
| 0.004793
| 0.165354
| 0.120301
| 0
| 0.180926
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.842633
|
C[C@H](CCNC(=O)NCCN1C(=O)CCC1=O)CC(C)(C)C
|
C[C@H]CCNC=O)NCCNC=O)CCC5=O)))))))))))))CCC)C)C
|
[C][C@H1][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C][Branch1][C][C][Branch1][C][C][C]
|
C[C@H](CC4)CC(C)(C)C.N16C(=O)CCC1=O.C23=O.C5C6.N24.N35
| 0.141844
| 0.005954
| 0.056911
| 0.506985
| 0.003436
| 0.388047
| 0
| 0
| 0
| 0.01
| 0.092962
| 0.078269
| 0.153718
| 0.302899
| 0.007343
| 0.020985
| 0.343889
| 0.004055
| 0.099237
| 0.115385
| 0
| 0.000036
| -7.5
| -5.7
| -5.8
| -6.7
| -7.7
| 0.704843
|
CCN1CCCC[C@@H]1C(=O)NC[C@@H](C)CNCc1nnnn1C1CC1
|
CCNCCCC[C@@H]6C=O)NC[C@@H]C)CNCcnnnn5CCC3
|
[C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1]
|
N13CCCC[C@@H]17.c18nnnn19.C4[C@@H](C)C5.C27=O.C19CC1.CC3.N24.N56.C68
| 0.168285
| 0.297044
| 0.036496
| 0.522155
| 0.006167
| 0.485001
| 0
| 0
| 0
| 0.01
| 0.110561
| 0.069171
| 0.14881
| 0.54337
| 0.174166
| 0.004362
| 0.366813
| 0.000002
| 0.090909
| 0.060811
| 0
| 0
| -7.7
| -6
| -6
| -7
| -7.7
| 0.683113
|
O=C(NC[C@]12C[C@@H]1COC21CCC1)N(Cc1cccc(F)c1)C1CC1
|
O=CNC[C@]C[C@@H]3COC6CCC4)))))))))))NCcccccF)c6)))))))CCC3
|
[O][=C][Branch2][Ring1][C][N][C][C@][C][C@@H1][Ring1][Ring1][C][O][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1]
|
[C@]128C[C@@H]1COC21CCC1.c19cccc(F)c1.O=C34.N467.C17CC1.N35.C58.C69
| 0.244898
| 0.006151
| 0.083969
| 0.513441
| 0.018993
| 0.012724
| 0.01
| 0
| 0
| 0.04
| 0.096451
| 0.087272
| 0.264881
| 0.004549
| 0.131093
| 0.066044
| 0.353644
| 0
| 0.130435
| 0.129496
| 0
| 0.004893
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.888713
|
CCc1ccc(C(=O)N2C[C@@H](C)[C@H](NC(=O)Cn3cccn3)C2)cc1
|
CCccccC=O)NC[C@@H]C)[C@H]NC=O)Cncccn5))))))))C5))))))cc6
|
[C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1]
|
c19ccc7cc1.N14C[C@@H]6[C@H](C)C1.n18cccn1.C5(=O)C8.C47=O.CC9.N56
| 0.294737
| 0.406638
| 0.145161
| 0.524381
| 0.00036
| 0.240905
| 0.02
| 0
| 0
| 0.01
| 0.075269
| 0.117471
| 0.229781
| 0.179673
| 0.368782
| 0.015784
| 0.370176
| 0.02312
| 0.181818
| 0.162963
| 0
| 0.017074
| -8
| -7.2
| -8.2
| -8.1
| -8.6
| 0.901154
|
CC[C@@H](C)[C@@H](NC(=O)c1cnc(O)n(C)c1=O)C(=O)OC
|
CC[C@@H]C)[C@@H]NC=O)ccncO)nC)c6=O)))))))))C=O)OC
|
[C][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O][C]
|
c15cnc(O)n(C)c1=O.CC[C@@H](C)[C@@H]4C2=O.C35=O.N34.O2C
| 0.253968
| 0.007278
| 0.076923
| 0.531337
| 0.000899
| 0.449342
| 0.01
| 0
| 0.000061
| 0
| 0.076923
| 0.081813
| 0.162999
| 0.694922
| 0.159797
| 0.000875
| 0.380687
| 0
| 0.09375
| 0.119048
| 0
| 0.032211
| -7
| -6.2
| -7.1
| -6.8
| -6.5
| 0.728397
|
CN1CCC(CC(=O)NCC2(NC/C=C\Cl)CC2)CC1
|
CNCCCCC=O)NCCNC/C=C\Cl)))))CC3)))))))CC6
|
[C][N][C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][N][C][/C][=C][\Cl][C][C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1]
|
CN1CCC7CC1.C7C3=O.C158CC1.C6/C=C\Cl.N34.C48.N56
| 0.179775
| 0.09911
| 0.024194
| 0.507478
| 0.011328
| 0.016281
| 0.02
| 0
| 0
| 0.01
| 0.10309
| 0.065014
| 0.161404
| 0.012754
| 0.0072
| 0.008288
| 0.344633
| 0.000105
| 0.119048
| 0.067669
| 0
| 0.001244
| -6.3
| -5.6
| -6.6
| -6.5
| -7.1
| 0.752103
|
CC(C)CC(=O)N[C@]1(C(=O)O)CCc2ccccc21
|
CCC)CC=O)N[C@]C=O)O))CCcccccc69
|
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N]
|
[C@@]14(C(=O)O)CCc2ccccc21.CC(C)CC3=O.N34
| 0.368421
| 0.16222
| 0.098214
| 0.508473
| 0.002623
| 0.217901
| 0.01
| 0
| 0.000061
| 0.01
| 0.109589
| 0.096143
| 0.200913
| 0.147497
| 0.142257
| 0.02289
| 0.346136
| 0.094274
| 0.161017
| 0.159664
| 0
| 0.098179
| -7.1
| -6.3
| -7.7
| -7.2
| -6.8
| 0.871633
|
CC(=O)NC[C@]1(C)CN(CCNC(=O)NC(C)C)CCO1
|
CC=O)NC[C@]C)CNCCNC=O)NCC)C)))))))CCO6
|
[C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][N][Branch1][=C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][O][Ring1][S]
|
[C@@]19(C)CN6CCO1.CC2=O.C6C7.C34=O.C8(C)C.N25.C59.N37.N48
| 0.144928
| 0.005744
| 0.032258
| 0.509169
| 0.006336
| 0.424241
| 0
| 0
| 0
| 0.01
| 0.116883
| 0.06189
| 0.157851
| 0.452663
| 0.007647
| 0.001098
| 0.347189
| 0
| 0.109375
| 0.108527
| 0
| 0.000073
| -6.9
| -5.6
| -5.4
| -6.5
| -6.5
| 0.640694
|
CCc1ccccc1CN1CC[C@@](O)(CNC(=O)c2ccsn2)C1
|
CCcccccc6CNCC[C@@]O)CNC=O)cccsn5))))))))C5
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C@@][Branch1][C][O][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][N][=Ring1][Branch1][C][Ring1][#C]
|
c18ccccc19.N14CC[C@]7(O)C1.c16ccsn1.C36=O.CC8.C49.C57.N35
| 0.318841
| 0.409878
| 0.129032
| 0.525256
| 0.225224
| 0.221091
| 0.03
| 0
| 0
| 0
| 0.06913
| 0.11786
| 0.24821
| 0.148876
| 0.333333
| 0.02475
| 0.371498
| 0.038586
| 0.212598
| 0.148148
| 0
| 0.043221
| -8.5
| -7
| -8.5
| -8.1
| -9
| 0.841172
|
Cc1ccccc1OC(=O)c1cc(C2CC2)n(C)n1
|
Ccccccc6OC=O)cccCCC3)))nC)n5
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][N][=Ring1][=Branch2]
|
Cc1ccccc14.c15cc6n(C)n1.C35=O.C16CC1.O34
| 0.279835
| 0.463631
| 0.169811
| 0.511896
| 0.000284
| 0.016341
| 0
| 0
| 0.002809
| 0
| 0.100449
| 0.144678
| 0.188406
| 0.009808
| 0.327327
| 0.032444
| 0.351309
| 0.000126
| 0.2
| 0.14876
| 0
| 0.117113
| -7.4
| -6.1
| -7.4
| -7.2
| -8.3
| 0.626238
|
CC(C)n1cc([C@@H](C)OC(=O)c2cccn2C(C)C)nn1
|
CCC)ncc[C@@H]C)OC=O)ccccn5CC)C))))))))))nn5
|
[C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C][N][=N][Ring2][Ring1][C]
|
n16cc8nn1.c15cccn17.CC6C.[C@H]48C.C35=O.C7(C)C.O34
| 0.285714
| 0.135464
| 0.094017
| 0.524304
| 0.001197
| 0.123131
| 0.02
| 0
| 0
| 0.03
| 0.068041
| 0.082972
| 0.104265
| 0.063954
| 0.306622
| 0.060008
| 0.370059
| 0.000745
| 0.109375
| 0.1
| 0
| 0.045256
| -7.3
| -6.4
| -7.5
| -7
| -7.5
| 0.793507
|
CCC(=O)N1CC[C@@H](C(=O)N2CC(NC(=O)c3ccn(CC)n3)C2)C1
|
CCC=O)NCC[C@@H]C=O)NCCNC=O)cccnCC))n5)))))))C4)))))C5
|
[C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1][C][Ring1][=C][C][Ring2][Ring1][Branch1]
|
N14CC[C@@H]9C1.c18ccn%10n1.N15CC7C1.CCC4=O.C59=O.C68=O.N67.C%10C
| 0.171617
| 0.350823
| 0.076923
| 0.522947
| 0.00145
| 0.560454
| 0.02
| 0
| 0
| 0
| 0.094809
| 0.100538
| 0.187029
| 0.538032
| 0.171525
| 0.001682
| 0.368009
| 0
| 0.124088
| 0.091549
| 0
| 0.003095
| -7.6
| -7
| -8.2
| -6.9
| -7.5
| 0.818425
|
Nc1cc(C(=O)N2[C@H]3CC[C@H]2c2cncnc2C3)cc(Cl)n1
|
NcccC=O)N[C@H]CC[C@H]5ccncnc6C%11)))))))))))))ccCl)n6
|
[N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][O][=C][C][Branch1][C][Cl][=N][Ring2][Ring1][Branch1]
|
N14[C@H]2CC[C@H]1c1cncnc1C2.Nc1cc5cc(Cl)n1.C45=O
| 0.266667
| 0.136766
| 0.116667
| 0.537294
| 0.007675
| 0.503117
| 0.13
| 0
| 0.004283
| 0.02
| 0.088561
| 0.102713
| 0.161994
| 0.465694
| 0.313625
| 0.024406
| 0.389688
| 0.186893
| 0.112782
| 0.095588
| 0
| 0.066036
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.813623
|
Cc1cc(CNC(=O)c2cc(C)nc(O)c2)ncn1
|
CcccCNC=O)cccC)ncO)c6)))))))))ncn6
|
[C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][O][=C][Ring1][Branch2][=N][C][=N][Ring2][Ring1][C]
|
c15cc(C)nc(O)c1.Cc1cc6ncn1.C35=O.C46.N34
| 0.260163
| 0.13782
| 0.127273
| 0.541082
| 0.001262
| 0.444993
| 0.03
| 0.000004
| 0.041275
| 0.01
| 0.04413
| 0.08449
| 0.121212
| 0.574525
| 0.262613
| 0.00735
| 0.395413
| 0.008012
| 0.112903
| 0.139344
| 0
| 0.019735
| -8.4
| -7.2
| -8.2
| -7.8
| -8.6
| 0.861029
|
COCC(=O)N(C)C[C@@H](O)CN[C@H](C)c1noc(C)n1
|
COCC=O)NC)C[C@@H]O)CN[C@H]C)cnocC)n5
|
[C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][C@H1][Branch1][C][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1]
|
c17noc(C)n1.C4[C@@H](O)C5.C3C2=O.N24C.[C@H]67C.CO3.N56
| 0.276423
| 0.006336
| 0.05042
| 0.528114
| 0.00164
| 0.426059
| 0
| 0
| 0.000001
| 0.01
| 0.070675
| 0.049955
| 0.15625
| 0.687866
| 0.135848
| 0.000509
| 0.375817
| 0
| 0.077519
| 0.102362
| 0
| 0.006069
| -6.4
| -5.8
| -6.1
| -6
| -5.5
| 0.663713
|
CNC(=O)NCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2[C@@H](C)C(N)=O
|
CNC=O)NCCC=O)N[C@@H]C[C@H]CC[C@@H]6N5[C@@H]C)CN)=O
|
[C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C@@H1][Branch1][C][C][C][Branch1][C][N][=O]
|
[C@@H]18C[C@H]2CC[C@@H]1N27.C6CC5=O.[C@H]7(C)C(N)=O.C34=O.CN3.N46.N58
| 0.109966
| 0.113983
| 0.039683
| 0.510049
| 0.005964
| 0.48489
| 0.14
| 0
| 0
| 0.01
| 0.129977
| 0.056534
| 0.164649
| 0.626552
| 0.009332
| 0.000162
| 0.348519
| 0
| 0.074074
| 0.065693
| 0
| 0.001413
| -7.3
| -6.9
| -6.9
| -7
| -6.9
| 0.498025
|
Cc1c(C(=O)NCCc2cccs2)cnn1CCC(C)C
|
CccC=O)NCCccccs5)))))))))cnn5CCCC)C
|
[C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][N][Ring1][#C][C][C][C][Branch1][C][C][C]
|
Cc1c5cnn16.c17cccs1.C6CC(C)C.C35=O.C4C7.N34
| 0.27907
| 0.152754
| 0.111111
| 0.536422
| 0.0118
| 0.021958
| 0
| 0
| 0
| 0.01
| 0.066392
| 0.083771
| 0.192937
| 0.011061
| 0.347404
| 0.049769
| 0.388371
| 0.000008
| 0.142857
| 0.124031
| 0
| 0.038111
| -6.7
| -6.2
| -7.1
| -6.5
| -7.1
| 0.853133
|
C=C(C)CN(CC)C(=O)CN(CC(N)=O)C1CCOCC1
|
C=CC)CNCC))C=O)CNCCN)=O)))CCCOCC6
|
[C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][O][C][C][Ring1][=Branch1]
|
C17CCOCC1.C=C(C)C3.C2(=O)C5.C6C(N)=O.N234.N567.C4C
| 0.129032
| 0.006503
| 0.032258
| 0.505978
| 0.000935
| 0.361808
| 0.03
| 0
| 0
| 0
| 0.102564
| 0.057976
| 0.174056
| 0.317806
| 0.007882
| 0.002384
| 0.342367
| 0.000004
| 0.083969
| 0.075188
| 0
| 0.000466
| -6.1
| -5.6
| -6.9
| -6.3
| -6.2
| 0.657118
|
COC[C@H](C)Cn1c([C@@H]2CCCCO2)nnc1N1CCO[C@@H](C#N)C1
|
COC[C@H]C)Cnc[C@@H]CCCCO6))))))nnc5NCCO[C@@H]C#N))C6
|
[C][O][C][C@H1][Branch1][C][C][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][O][C@@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2]
|
N14CCO[C@@H](C#N)C1.n15c4nnc16.[C@@H]16CCCCO1.C3[C@H](C)C5.CO3
| 0.124611
| 0.253546
| 0.036232
| 0.522607
| 0.003887
| 0.437134
| 0.12
| 0
| 0
| 0.01
| 0.097226
| 0.073704
| 0.173554
| 0.481288
| 0.144003
| 0.013088
| 0.367495
| 0.003991
| 0.090278
| 0.07483
| 0
| 0.00028
| -7.4
| -5.7
| -7
| -6.8
| -6.7
| 0.769658
|
NC(=O)[C@@]12C[C@H]1CCN2C(=O)c1cccc(S)c1
|
NC=O)[C@@]C[C@H]3CCN6C=O)cccccS)c6
|
[N][C][=Branch1][C][=O][C@@][C][C@H1][Ring1][Ring1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][S][=C][Ring1][#Branch1]
|
[C@@]124C[C@H]1CCN23.c15cccc(S)c1.NC4=O.C35=O
| 0.401826
| 0.393123
| 0.12037
| 0.510644
| 0.001137
| 0.166945
| 0
| 0.000011
| 0.062937
| 0
| 0.093205
| 0.10173
| 0.211335
| 0.129825
| 0.122063
| 0.005459
| 0.349417
| 0.003181
| 0.144068
| 0.114754
| 0
| 0.014107
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.78296
|
CCC(=O)NCC(=O)N[C@@H](C)C[C@@H](C)NCc1nncs1
|
CCC=O)NCC=O)N[C@@H]C)C[C@@H]C)NCcnncs5
|
[C][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][=C][S][Ring1][Branch1]
|
[C@H]5(C)C[C@H]6C.c18nncs1.CCC2=O.C4C3=O.N24.N35.N67.C78
| 0.245211
| 0.006716
| 0.04878
| 0.521843
| 0.00245
| 0.420089
| 0
| 0
| 0
| 0
| 0.067206
| 0.046338
| 0.149279
| 0.661094
| 0.143325
| 0.002582
| 0.366341
| 0.000006
| 0.075188
| 0.074627
| 0
| 0.006265
| -6.6
| -5.3
| -5.6
| -6.4
| -6.2
| 0.614536
|
CN1CC[C@@H](CNC(=O)C[C@H](CC#N)c2ccccc2)C1
|
CNCC[C@@H]CNC=O)C[C@H]CC#N)))cccccc6)))))))))))C5
|
[C][N][C][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][Ring2][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2]
|
C3(=O)C[C@@H]6CC#N.CN1CC[C@@H]5C1.c16ccccc1.C45.N34
| 0.275862
| 0.147619
| 0.091667
| 0.515461
| 0.05237
| 0.087198
| 0
| 0
| 0
| 0
| 0.091822
| 0.114318
| 0.207483
| 0.056859
| 0.132289
| 0.021589
| 0.356696
| 0.009852
| 0.188525
| 0.106061
| 0
| 0.047183
| -7.4
| -5.8
| -7.3
| -7.4
| -7.8
| 0.870965
|
O=C(/C=C/c1c[nH]cn1)N1CC[C@@H](Oc2ccc(Cl)cc2)C1
|
O=C/C=C/cc[nH]cn5)))))))NCC[C@@H]OccccCl)cc6)))))))C5
|
[O][=C][Branch1][#Branch2][/C][=C][/C][=C][NH1][C][=N][Ring1][Branch1][N][C][C][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N]
|
c15ccc(Cl)cc1.C=6c1c[nH]cn1.N13CC[C@@H]4C1.O=C3C=6.O45
| 0.229391
| 0.370266
| 0.134454
| 0.518997
| 0.000818
| 0.107968
| 0.07
| 0
| 0.000512
| 0.02
| 0.068005
| 0.106299
| 0.193818
| 0.054831
| 0.282843
| 0.041929
| 0.36204
| 0.00941
| 0.155039
| 0.153846
| 0
| 0.218258
| -8
| -7.5
| -8.1
| -8.5
| -8.7
| 0.882135
|
C[C@H](O)C(=O)N(C)CC(=O)N[C@H]1CCS(=O)(=O)C1
|
C[C@H]O)C=O)NC)CC=O)N[C@H]CCS=O)=O)C5
|
[C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
|
[C@H]15CCS(=O)(=O)C1.C[C@H](O)C2=O.C4C3=O.N24C.N35
| 0.18107
| 0.005425
| 0.026087
| 0.261183
| 0.000406
| 0.452669
| 0.01
| 0
| 0.001901
| 0
| 0.133511
| 0.049921
| 0.119241
| 0.620403
| 0.008024
| 0.00003
| 0.350232
| 0
| 0.081967
| 0.072581
| 0
| 0.001899
| -6.1
| -5.7
| -6.4
| -6.2
| -6.9
| 0.62674
|
CCOC(=O)/C(=C\c1cn(C)nn1)c1ccncc1Cl
|
CCOC=O)/C=C\ccnC)nn5))))))cccncc6Cl
|
[C][C][O][C][=Branch1][C][=O][/C][=Branch1][N][=C][\C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl]
|
C2(=O)C=4c1ccncc1Cl.C=4c1cn(C)nn1.CC3.O23
| 0.232558
| 0.168218
| 0.104348
| 0.531334
| 0.001215
| 0.249101
| 0.1
| 0.000011
| 0.068051
| 0.02
| 0.034496
| 0.089074
| 0.126351
| 0.201172
| 0.337691
| 0.019655
| 0.380682
| 0.136013
| 0.119048
| 0.100775
| 0
| 0.014127
| -7.1
| -5.7
| -7.1
| -7.1
| -6.3
| 0.63631
|
CNC[C@H](C)NS(=O)(=O)c1ccc(C(=O)C(C)(C)C)cc1
|
CNC[C@H]C)NS=O)=O)ccccC=O)CC)C)C)))cc6
|
[C][N][C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N]
|
S4(=O)(=O)c1ccc5cc1.C5(=O)C(C)(C)C.C2[C@@H]3C.CN2.N34
| 0.444444
| 0.006802
| 0.188679
| 0.517022
| 0.000892
| 0.340166
| 0.02
| 0
| 0
| 0
| 0.063291
| 0.101099
| 0.140523
| 0.30208
| 0.119356
| 0.017286
| 0.359055
| 0.050019
| 0.176471
| 0.137097
| 0
| 0.010857
| -6.7
| -5.5
| -7.1
| -6.8
| -7.3
| 0.785525
|
CC(=O)c1cc([N+](=O)[O-])ccc1NCC12CC(C(=O)O)(C1)C2
|
CC=O)ccc[N+]=O)[O-]))ccc6NCCCCC=O)O))C4)C4
|
[C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][Branch2]
|
c16cc([N+](=O)[O-])ccc14.C127CC5(C1)C2.CC6=O.C5(=O)O.N34.C37
| 0.321285
| 0.134894
| 0.102564
| 0.529267
| 0.000663
| 0.550934
| 0
| 0
| 0.000657
| 0.06
| 0.07858
| 0.096782
| 0.205379
| 0.522307
| 0.133444
| 0.047295
| 0.377559
| 0.000556
| 0.125984
| 0.125
| 0
| 0.086333
| -7.5
| -6.9
| -8.1
| -8.2
| -8.5
| 0.474384
|
C=CCCC[C@H](C)NC(=O)NC[C@@H](C)Oc1ccccc1
|
C=CCCC[C@H]C)NC=O)NC[C@@H]C)Occcccc6
|
[C][=C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
C=CCCC[C@@H]6C.c15ccccc1.C7[C@H]4C.C23=O.N26.N37.O45
| 0.27907
| 0.007827
| 0.083333
| 0.508426
| 0.001523
| 0.03837
| 0
| 0
| 0
| 0.01
| 0.053559
| 0.078672
| 0.20922
| 0.015506
| 0.127803
| 0.072324
| 0.346066
| 0.000001
| 0.152
| 0.10687
| 0
| 0.003209
| -6.4
| -6.8
| -6.5
| -6.8
| -7
| 0.540022
|
CCN(CC)C(=O)CN[C@@H]1CN(C(=O)c2cc(C)on2)C[C@H]1C
|
CCNCC))C=O)CN[C@@H]CNC=O)cccC)on5))))))C[C@H]5C
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C@H1][Ring1][=N][C]
|
[C@@H]18CN4C[C@H]1C.c19cc(C)on1.C3(=O)C7.N356.C49=O.CC5.C6C.N78
| 0.284644
| 0.141306
| 0.080645
| 0.515529
| 0.001356
| 0.397333
| 0.02
| 0
| 0
| 0
| 0.095238
| 0.091375
| 0.17094
| 0.373882
| 0.154088
| 0.005513
| 0.356799
| 0.000492
| 0.112782
| 0.120301
| 0
| 0.001646
| -7.3
| -6.7
| -7.6
| -7.5
| -7.4
| 0.841761
|
COC[C@@H](NC[C@@H](O)c1c(F)cccc1F)C1CC1
|
COC[C@@H]NC[C@@H]O)ccF)cccc6F))))))))))CCC3
|
[C][O][C][C@@H1][Branch2][Ring1][Ring1][N][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1]
|
c16c(F)cccc1F.C2[C@@H]35.C4[C@H]6O.C15CC1.CO2.N34
| 0.462963
| 0.133444
| 0.098214
| 0.518147
| 0.00658
| 0.010804
| 0.02
| 0
| 0.000166
| 0
| 0.093633
| 0.083538
| 0.235294
| 0.008202
| 0.126468
| 0.011
| 0.360755
| 0.000406
| 0.113821
| 0.131148
| 0
| 0.058017
| -6.2
| -5.4
| -6.7
| -6.2
| -7
| 0.796874
|
CNS(=O)(=O)CC(=O)NC1CCN(CC#CCOC)CC1
|
CNS=O)=O)CC=O)NCCCNCC#CCOC))))))CC6
|
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][C][#C][C][O][C][C][C][Ring1][N]
|
S5(=O)(=O)CC2=O.C16CCN4CC1.C4C#CC3.CN5.N26.O3C
| 0.097222
| 0.005721
| 0.057377
| 0.512361
| 0.006912
| 0.455264
| 0
| 0
| 0
| 0.01
| 0.101266
| 0.073184
| 0.146633
| 0.544353
| 0.007846
| 0.000125
| 0.352012
| 0
| 0.134921
| 0.074627
| 0
| 0.005273
| -6.4
| -5.7
| -4.3
| -6.1
| -6.9
| 0.598843
|
CO[C@@H]1CN(CC#N)C[C@H]1NC(=O)c1nccn2ccnc12
|
CO[C@@H]CNCC#N)))C[C@H]5NC=O)cnccnccnc95
|
[C][O][C@@H1][C][N][Branch1][Ring2][C][C][#N][C][C@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1]
|
c17nccn2ccnc12.[C@@H]14CN5C[C@H]16.C5C#N.C37=O.CO4.N36
| 0.182456
| 0.333333
| 0.080645
| 0.52843
| 0.025186
| 0.499731
| 0.08
| 0
| 0.000843
| 0.03
| 0.063322
| 0.081644
| 0.159624
| 0.705631
| 0.313625
| 0.00075
| 0.376294
| 0
| 0.104478
| 0.095588
| 0
| 0.068793
| -7
| -6.2
| -7.3
| -7.2
| -6.4
| 0.777677
|
CCc1nc(C)c(C(=O)N(C)C[C@@H](C)NC(=O)C(C)(F)F)o1
|
CCcncC)cC=O)NC)C[C@@H]C)NC=O)CC)F)F))))))))o5
|
[C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][O][Ring2][Ring1][Ring2]
|
c17nc(C)c6o1.C3(=O)C(C)(F)F.C4[C@H]5C.C26=O.N24C.CC7.N35
| 0.248062
| 0.006744
| 0.113043
| 0.527672
| 0.002148
| 0.295161
| 0.02
| 0
| 0.000002
| 0.01
| 0.061728
| 0.058753
| 0.133644
| 0.290953
| 0.134033
| 0.015789
| 0.375149
| 0.177836
| 0.092308
| 0.1
| 0
| 0.038473
| -7
| -6.5
| -7.1
| -7.1
| -7.4
| 0.867543
|
COC(=O)NCC(=O)NC[C@H]1CCN1C(=O)[C@@H]1CN(C)CCO1
|
COC=O)NCC=O)NC[C@H]CCN4C=O)[C@@H]CNC)CCO6
|
[C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1]
|
[C@@H]18CN(C)CCO1.[C@H]19CCN15.C6C4=O.C23=O.C58=O.CO2.N36.N47.C79
| 0.091503
| 0.122143
| 0.030534
| 0.510387
| 0.003939
| 0.494034
| 0.02
| 0
| 0
| 0.01
| 0.094118
| 0.083984
| 0.181384
| 0.667294
| 0.008517
| 0.000062
| 0.349029
| 0
| 0.120301
| 0.079137
| 0
| 0.00229
| -7.1
| -6.2
| -7.1
| -7.1
| -7.3
| 0.62981
|
C#Cc1ccc(-c2nc(-c3c(C)nsc3C)no2)nc1
|
C#Ccccc-cnc-ccC)nsc5C))))))no5)))))nc6
|
[C][#C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][C][Branch1][C][C][=N][S][C][=Ring1][=Branch1][C][=N][O][Ring1][N][N][=C][Ring2][Ring1][C]
|
C#Cc1ccc4nc1.c15c(C)nsc1C.c14nc5no1
| 0.229885
| 0.341565
| 0.122807
| 0.53658
| 0.002959
| 0.123757
| 0.06
| 0.000147
| 0.091572
| 0.02
| 0.029336
| 0.093216
| 0.081301
| 0.097136
| 0.046348
| 0.041419
| 0.38861
| 0.005056
| 0.109375
| 0.144
| 0
| 0.001984
| -7.8
| -6
| -7.7
| -7.8
| -7.8
| 0.676152
|
COCCNC(=S)NCc1cccc(C(F)F)c1
|
COCCNC=S)NCcccccCF)F))c6
|
[C][O][C][C][N][C][=Branch1][C][=S][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2]
|
c15cccc6c1.N3C(=S)N4.C2C3.C6(F)F.CO2.C45
| 0.333333
| 0.0072
| 0.110092
| 0.526957
| 0.001097
| 0.002257
| 0
| 0
| 0.023153
| 0.01
| 0.025974
| 0.073818
| 0.175238
| 0.002143
| 0.097884
| 0.010293
| 0.374069
| 0.000015
| 0.106557
| 0.105691
| 0
| 0.014988
| -6.4
| -5.6
| -6.4
| -6.7
| -7.3
| 0.615506
|
CN(C[C@H]1CCCN1C(=O)C1(C)CC1)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2
|
CNC[C@H]CCCN5C=O)CC)CC3))))))))))C=O)[C@@H]C[C@@H]C=C[C@H]6CC6
|
[C][N][Branch2][Ring1][Branch1][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1]
|
[C@@H]17C[C@@H]2C=C[C@H]1CC2.[C@H]18CCCN13.C16(C)CC1.CN45.C36=O.C47=O.C58
| 0.116505
| 0.005522
| 0.045455
| 0.502809
| 0.006076
| 0.010047
| 0
| 0
| 0
| 0.01
| 0.129412
| 0.066069
| 0.232278
| 0.004615
| 0.007976
| 0.027925
| 0.337578
| 0
| 0.109489
| 0.092857
| 0
| 0.000007
| -8.3
| -6
| -8.7
| -7.4
| -7.5
| 0.743822
|
Cc1nccc(C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)n1
|
CcncccC=O)NNC=O)[C@@H]CCS=O)=O)C5)))))))))n6
|
[C][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1]
|
Cc1nccc3n1.C3(=O)NNC4=O.[C@@H]14CCS(=O)(=O)C1
| 0.181818
| 0.126715
| 0.086207
| 0.281283
| 0.000321
| 0.436548
| 0.05
| 0.000009
| 0.055541
| 0.04
| 0.089984
| 0.081066
| 0.109453
| 0.694922
| 0.130065
| 0.000189
| 0.380605
| 0
| 0.085271
| 0.093023
| 0
| 0.003987
| -8
| -7
| -7.6
| -7.5
| -7.7
| 0.674746
|
CC(C)N=c1ccccn1C(=O)c1ccccc1[N+](=O)[O-]
|
CCC)N=cccccn6C=O)cccccc6[N+]=O)[O-]
|
[C][C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
|
CC(C)N=c1ccccn1C2=O.c12ccccc1[N+](=O)[O-]
| 0.263566
| 0.148886
| 0.162162
| 0.518709
| 0.000128
| 0.439689
| 0.02
| 0
| 0.00378
| 0.02
| 0.054209
| 0.099002
| 0.099922
| 0.307218
| 0.273861
| 0.035273
| 0.361604
| 0.179038
| 0.181818
| 0.107692
| 0
| 0.112816
| -7.7
| -5.8
| -5.4
| -7.3
| -8
| 0.641368
|
C=C(C)Cn1c([C@H](C)c2cnn(C)c2)nnc1N1CCC2(CCC2)C1
|
C=CC)Cnc[C@H]C)ccnnC)c5))))))nnc5NCCCCCC4)))C5
|
[C][=C][Branch1][C][C][C][N][C][Branch1][#C][C@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][N][=C][Ring1][=N][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2]
|
N13CCC2(CCC2)C1.n14c3nnc15.c16cnn(C)c1.C=C(C)C4.[C@H]56C
| 0.2
| 0.099391
| 0.06015
| 0.531274
| 0.026744
| 0.049335
| 0.15
| 0
| 0
| 0.02
| 0.093761
| 0.086072
| 0.190476
| 0.021314
| 0.332018
| 0.053644
| 0.380592
| 0.000005
| 0.123188
| 0.090909
| 0
| 0.000072
| -8.4
| -6.6
| -8.5
| -6.9
| -7.9
| 0.784894
|
C[C@H](CNC(=O)[C@H](C)CS(C)(=O)=O)CN(C)C
|
C[C@H]CNC=O)[C@H]C)CSC)=O)=O)))))))CNC)C
|
[C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][N][Branch1][C][C][C]
|
C1(=O)[C@H](C)CS(C)(=O)=O.C[C@H](C2)C3.N3(C)C.N12
| 0.17094
| 0.000037
| 0.055556
| 0.259804
| 0.000866
| 0.144875
| 0
| 0
| 0
| 0
| 0.073127
| 0.04056
| 0.073059
| 0.16813
| 0.007129
| 0.000819
| 0.348148
| 0
| 0.113043
| 0.066116
| 0
| 0.000838
| -5
| -5
| -5.6
| -5.4
| -6.1
| 0.701686
|
O=C(NC[C@H]1COCCN1C(=O)Cc1ccsc1)c1cncnc1
|
O=CNC[C@H]COCCN6C=O)Ccccsc5)))))))))))))))ccncnc6
|
[O][=C][Branch2][Ring1][#Branch1][N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1]
|
[C@H]16COCCN13.c15cncnc1.c17ccsc1.C3(=O)C7.O=C25.N24.C46
| 0.215488
| 0.349482
| 0.101563
| 0.53096
| 0.004558
| 0.545354
| 0.11
| 0
| 0.000013
| 0.02
| 0.05212
| 0.092902
| 0.175204
| 0.53786
| 0.332018
| 0.004682
| 0.380117
| 0.001301
| 0.139706
| 0.122302
| 0
| 0.205721
| -7.8
| -7.3
| -7.7
| -7.1
| -8
| 0.863085
|
NC[C@@H]1CCC[C@H]1NS(=O)(=O)c1c(Cl)cccc1Cl
|
NC[C@@H]CCC[C@H]5NS=O)=O)ccCl)cccc6Cl
|
[N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
|
S2(=O)(=O)c1c(Cl)cccc1Cl.[C@@H]14CCC[C@H]13.NC4.N23
| 0.324786
| 0.152892
| 0.12844
| 0.514427
| 0.000751
| 0.28515
| 0.01
| 0
| 0.015184
| 0
| 0.094595
| 0.103405
| 0.140351
| 0.200419
| 0.120958
| 0.035235
| 0.355134
| 0.097161
| 0.151261
| 0.112903
| 0
| 0.016831
| -6.6
| -5.9
| -7.5
| -7.2
| -6.6
| 0.893577
|
Cc1ccn2c(NC(=O)c3csc(C#N)c3)nnc2c1
|
CcccncNC=O)ccscC#N))c5)))))))nnc5c9
|
[C][C][C][=C][N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][=N][N][=C][Ring1][#C][C][=Ring2][Ring1][Ring1]
|
Cc1ccn2c5nnc2c1.c16csc(C#N)c1.C46=O.N45
| 0.212121
| 0.355036
| 0.163636
| 0.568158
| 0.000417
| 0.399231
| 0.05
| 0.000747
| 0.119433
| 0.01
| 0.020621
| 0.088764
| 0.064103
| 0.41082
| 0.081583
| 0.028851
| 0.436328
| 0.037153
| 0.126984
| 0.108527
| 0
| 0.000418
| -8.4
| -7
| -8.7
| -8.3
| -7.9
| 0.781325
|
CCO[C@H](CC)C(=O)N1CCC(O)(CNC(=O)c2cnn[nH]2)CC1
|
CCO[C@H]CC))C=O)NCCCO)CNC=O)ccnn[nH]5))))))))CC6
|
[C][C][O][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][C][Ring1][S]
|
N13CCC9(O)CC1.[C@@H]6(CC)C3=O.c18cnn[nH]1.C48=O.CC5.O56.C79.N47
| 0.175084
| 0.134595
| 0.053435
| 0.523632
| 0.003399
| 0.515122
| 0.09
| 0
| 0
| 0.06
| 0.090202
| 0.086443
| 0.187837
| 0.646784
| 0.168795
| 0.000815
| 0.369043
| 0
| 0.109489
| 0.108696
| 0
| 0.001823
| -7.6
| -6.8
| -7.3
| -7.4
| -7.3
| 0.627316
|
O=C(c1ccco1)N1CC[C@@H](CNCC2CC(F)(F)C2)C1
|
O=Ccccco5)))))NCC[C@@H]CNCCCCF)F)C4)))))))C5
|
[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C@@H1][Branch1][S][C][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][Ring1][=C]
|
N13CC[C@@H]7C1.C18CC(F)(F)C1.c16ccco1.O=C36.C47.N45.C58
| 0.242424
| 0.311086
| 0.07438
| 0.512851
| 0.022239
| 0.020638
| 0
| 0
| 0.000008
| 0
| 0.08554
| 0.081877
| 0.175258
| 0.01293
| 0.132862
| 0.019713
| 0.352753
| 0.001212
| 0.116279
| 0.098485
| 0
| 0.08503
| -7.1
| -6.4
| -7.8
| -7.6
| -7.9
| 0.907543
|
Cc1cc(O[C@@H](C[N+](=O)[O-])C2CC2)ccc1[N+](=O)[O-]
|
CcccO[C@@H]C[N+]=O)[O-])))CCC3)))))ccc6[N+]=O)[O-]
|
[C][C][=C][C][Branch1][S][O][C@@H1][Branch1][#Branch1][C][N+1][=Branch1][C][=O][O-1][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1]
|
Cc1cc4ccc1[N+](=O)[O-].[C@@H]35C[N+](=O)[O-].C15CC1.O34
| 0.266667
| 0.134033
| 0.119266
| 0.51816
| 0.000124
| 0.556913
| 0.01
| 0.000007
| 0.046771
| 0.01
| 0.09589
| 0.098995
| 0.262108
| 0.511528
| 0.115808
| 0.040638
| 0.360776
| 0.013766
| 0.123967
| 0.161017
| 0
| 0.005094
| -7.7
| -5.7
| -7.3
| -7
| -7.8
| 0.581234
|
O=C(CSc1nccc2ccccc12)NCC[C@H]1CCCCO1
|
O=CCScncccccccc%106))))))))))))NCC[C@H]CCCCO6
|
[O][=C][Branch1][P][C][S][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1]
|
c17nccc2ccccc12.[C@H]16CCCCO1.O=C3C5.C4C6.S57.N34
| 0.219931
| 0.4
| 0.112
| 0.52625
| 0.001357
| 0.051255
| 0
| 0
| 0
| 0
| 0.065016
| 0.115235
| 0.173077
| 0.019319
| 0.360668
| 0.073117
| 0.373
| 0.00001
| 0.176923
| 0.124088
| 0
| 0.091906
| -8.1
| -6
| -8.2
| -7.9
| -7.8
| 0.824879
|
C#CCCCC(=O)N[C@@H]1CCCC[C@H]1NCCC[C@@H]1CCOC1
|
C#CCCCC=O)N[C@@H]CCCC[C@H]6NCCC[C@@H]CCOC5
|
[C][#C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1]
|
C#CCCCC2=O.[C@@H]14CCCC[C@H]15.[C@@H]16CCOC1.C3CC6.N24.N35
| 0.130719
| 0.089224
| 0.007299
| 0.506222
| 0.004437
| 0.033705
| 0
| 0
| 0
| 0.02
| 0.07785
| 0.039491
| 0.174188
| 0.020145
| 0.00776
| 0.028291
| 0.342736
| 0.000003
| 0.048276
| 0.047945
| 0
| 0
| -6.9
| -6.1
| -5.8
| -7
| -7
| 0.50709
|
CCn1nnnc1-c1cccc(NC(=O)[C@@H](C)OCC2CC2)c1
|
CCnnnnc5-cccccNC=O)[C@@H]C)OCCCC3))))))))c6
|
[C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][S]
|
c19cccc6c1.n17nnnc19.C3(=O)[C@H]4C.C18CC1.CC7.N36.O45.C58
| 0.26087
| 0.404888
| 0.123967
| 0.540122
| 0.000161
| 0.495332
| 0.03
| 0
| 0
| 0.01
| 0.099245
| 0.107968
| 0.184664
| 0.426513
| 0.390567
| 0.03078
| 0.393963
| 0.143307
| 0.145038
| 0.135338
| 0
| 0.09974
| -8.8
| -6.6
| -8.3
| -8
| -8.2
| 0.846
|
C[C@H](c1cnccn1)N1CCN(C2CCCC2)CC1
|
C[C@H]ccnccn6))))))NCCNCCCCC5)))))CC6
|
[C][C@H1][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O]
|
N13CCN4CC1.c15cnccn1.C14CCCC1.C[C@@H]35
| 0.179775
| 0.217357
| 0.058333
| 0.50991
| 0.086524
| 0.002308
| 0.07
| 0
| 0
| 0
| 0.10309
| 0.08238
| 0.241055
| 0.001879
| 0.13967
| 0.009307
| 0.348309
| 0.000003
| 0.119048
| 0.059701
| 0
| 0.009084
| -7.4
| -6.4
| -7.1
| -7.2
| -6.6
| 0.832872
|
O=C(Nc1nnc(Br)s1)[C@H]1C[C@@H](O)CN1
|
O=CNcnncBr)s5))))))[C@H]C[C@@H]O)CN5
|
[O][=C][Branch1][N][N][C][=N][N][=C][Branch1][C][Br][S][Ring1][=Branch1][C@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1]
|
c13nnc(Br)s1.[C@H]14C[C@@H](O)CN1.O=C24.N23
| 0.255708
| 0.09197
| 0.036697
| 0.520545
| 0.003406
| 0.347991
| 0.09
| 0.324652
| 0.340233
| 0.03
| 0.091027
| 0.051952
| 0.075622
| 0.518099
| 0.114627
| 0.000974
| 0.364379
| 0
| 0.049587
| 0.07563
| 0
| 0
| -6.4
| -5.5
| -6.3
| -6.3
| -6.6
| 0.712133
|
Cc1nncn1CCNC(=O)[C@@H]1CCS(=O)(=O)N1
|
Ccnncn5CCNC=O)[C@@H]CCS=O)=O)N5
|
[C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1]
|
[C@@H]14CCS(=O)(=O)N1.Cc1nncn15.C5C3.C24=O.N23
| 0.139535
| 0.118836
| 0.070796
| 0.521438
| 0.001337
| 0.392235
| 0
| 0.000014
| 0.043937
| 0
| 0.08105
| 0.073951
| 0.107527
| 0.657217
| 0.133069
| 0.00005
| 0.365729
| 0
| 0.08871
| 0.096774
| 0
| 0.000596
| -7.1
| -6.5
| -7.1
| -7.1
| -7.1
| 0.686596
|
O=C(N1C[C@H]2C[C@@H](O)CC[C@H]2C1)[C@]1(O)CCOC1
|
O=CNC[C@H]C[C@@H]O)CC[C@H]6C9)))))))))[C@]O)CCOC5
|
[O][=C][Branch1][P][N][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][C@][Branch1][C][O][C][C][O][C][Ring1][=Branch1]
|
N13C[C@H]2C[C@@H](O)CC[C@H]2C1.[C@@]14(O)CCOC1.O=C34
| 0.172549
| 0.179605
| 0.016667
| 0.504995
| 0.002531
| 0.274129
| 0.01
| 0
| 0.00001
| 0.02
| 0.133092
| 0.041002
| 0.233918
| 0.192696
| 0.00737
| 0.000663
| 0.340881
| 0
| 0.046154
| 0.062016
| 0
| 0.00895
| -7
| -6
| -7.3
| -7.4
| -7.5
| 0.678107
|
CC(=O)N1CCC(NC(=O)c2csc(C)c2C)CC1
|
CC=O)NCCCNC=O)ccscC)c5C))))))))CC6
|
[C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S]
|
N13CCC5CC1.c16csc(C)c1C.CC3=O.C46=O.N45
| 0.2249
| 0.133444
| 0.078947
| 0.52448
| 0.00475
| 0.032764
| 0
| 0
| 0.000029
| 0
| 0.132686
| 0.087147
| 0.193607
| 0.023251
| 0.152317
| 0.016853
| 0.370326
| 0.003426
| 0.141667
| 0.131148
| 0
| 0.053249
| -7.9
| -6.7
| -7.5
| -7.5
| -8.2
| 0.901701
|
Cc1nc([C@@H](C)N[C@@H](C)c2cccc(-c3nn[nH]n3)c2)no1
|
Ccnc[C@@H]C)N[C@@H]C)ccccc-cnn[nH]n5)))))c6)))))))))no5
|
[C][C][=N][C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][=N][O][Ring2][Ring1][Branch1]
|
c17cccc8c1.Cc1nc6no1.c18nn[nH]n1.[C@H]46C.[C@@H]57C.N45
| 0.30303
| 0.371768
| 0.135593
| 0.555418
| 0.001752
| 0.42794
| 0.11
| 0
| 0.00014
| 0.02
| 0.056314
| 0.098097
| 0.123457
| 0.629786
| 0.092697
| 0.02213
| 0.417077
| 0.005375
| 0.121212
| 0.128788
| 0
| 0.050127
| -8.9
| -7.9
| -9.5
| -8.3
| -9
| 0.741494
|
CC(C)(C)OC(=O)CCCCNC(=O)[C@@H]1CC[C@@H]1C(=O)O
|
CCC)C)OC=O)CCCCNC=O)[C@@H]CC[C@@H]4C=O)O
|
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O]
|
C2(=O)CCCC5.[C@@H]16CC[C@@H]17.CC4(C)C.C36=O.C7(=O)O.O24.N35
| 0.14652
| 0.00653
| 0.03252
| 0.507705
| 0.000443
| 0.509062
| 0
| 0
| 0
| 0
| 0.117698
| 0.054393
| 0.17801
| 0.534775
| 0.009293
| 0.018296
| 0.344976
| 0.006032
| 0.068182
| 0.092308
| 0
| 0.001598
| -6.5
| -4.5
| -5.5
| -5.9
| -6.7
| 0.55139
|
CC(C)CNCC(=O)NC[C@H]1CCCc2ccc(C(=O)O)cc21
|
CCC)CNCC=O)NC[C@H]CCCccccC=O)O))cc6%10
|
[C][C][Branch1][C][C][C][N][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Ring1][=N]
|
C6[C@H]1CCCc2ccc7cc21.CC(C)C4.C5C3=O.C7(=O)O.N45.N36
| 0.376471
| 0.153895
| 0.097561
| 0.519023
| 0.019002
| 0.484859
| 0.01
| 0
| 0
| 0.01
| 0.119887
| 0.099918
| 0.257426
| 0.322427
| 0.162322
| 0.0329
| 0.362078
| 0.017035
| 0.137405
| 0.145038
| 0
| 0.002444
| -8.7
| -7
| -8.8
| -8.6
| -8.4
| 0.719773
|
C[C@H](CNC(=O)c1cnnn1C)NCC(=O)N1CCCCC1
|
C[C@H]CNC=O)ccnnn5C)))))))))NCC=O)NCCCCC6
|
[C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1]
|
c17cnnn1C.N13CCCCC1.C[C@@H]4C5.C6C3=O.C27=O.N25.N46
| 0.184397
| 0.113082
| 0.055556
| 0.523323
| 0.00131
| 0.514092
| 0.01
| 0
| 0
| 0
| 0.083333
| 0.085994
| 0.145631
| 0.612054
| 0.159296
| 0.000598
| 0.368578
| 0
| 0.130769
| 0.072464
| 0
| 0.003726
| -7.6
| -6.7
| -7.6
| -7.7
| -6.7
| 0.741477
|
CN(C)CC1(C(=O)N2CCCN(CCO[C@@H]3CC3(F)F)CC2)CC1
|
CNC)CCC=O)NCCCNCCO[C@@H]CC3F)F)))))))CC7))))))))CC3
|
[C][N][Branch1][C][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][C][O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C][Ring1][#C][C][C][Ring2][Ring1][Ring2]
|
N14CCCN8CC1.[C@@H]16CC1(F)F.C19%10CC1.CN7C.C49=O.C8C5.C7%10.O56
| 0.090615
| 0.289775
| 0.038168
| 0.51145
| 0.055428
| 0.003946
| 0.01
| 0
| 0
| 0.01
| 0.090094
| 0.065339
| 0.140824
| 0.003851
| 0.006923
| 0.003391
| 0.350635
| 0
| 0.171875
| 0.078571
| 0
| 0.000026
| -7
| -5.3
| -6.6
| -6.7
| -5.8
| 0.696614
|
COCCC(=O)NCC[C@@H](C)N[C@@H]1CCN(C)C1=O
|
COCCC=O)NCC[C@@H]C)N[C@@H]CCNC)C5=O
|
[C][O][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][N][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O]
|
[C@@H]16CCN(C)C1=O.C3CC2=O.C4C[C@H]5C.CO3.N24.N56
| 0.170543
| 0.006892
| 0.042373
| 0.509475
| 0.001276
| 0.24185
| 0.01
| 0
| 0
| 0
| 0.132686
| 0.086065
| 0.181481
| 0.220158
| 0.008071
| 0.000654
| 0.347652
| 0
| 0.104839
| 0.104
| 0
| 0.001552
| -5.8
| -5.2
| -6.1
| -5.7
| -6.2
| 0.637853
|
CN(Cc1ccc(O)cc1)C(=O)c1ccc(C#N)c(O)c1
|
CNCccccO)cc6)))))))C=O)ccccC#N))cO)c6
|
[C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][O][=C][Ring1][=Branch2]
|
c14ccc(C#N)c(O)c1.c15ccc(O)cc1.CN23.C24=O.C35
| 0.405063
| 0.134894
| 0.194444
| 0.532591
| 0.002973
| 0.533217
| 0.04
| 0
| 0.004087
| 0
| 0.028989
| 0.098583
| 0.119163
| 0.432883
| 0.220863
| 0.033375
| 0.382583
| 0.144115
| 0.181818
| 0.170732
| 0
| 0.127347
| -8.2
| -6.4
| -7.9
| -8.4
| -7.5
| 0.903788
|
C#Cc1cccc(CNC(=O)N[C@H](C)CN2CCC[C@@H](C)C2)c1
|
C#CcccccCNC=O)N[C@H]C)CNCCC[C@@H]C)C6))))))))))))c6
|
[C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1]
|
C#Cc1cccc8c1.N17CCC[C@@H](C)C1.[C@@H]6(C)C7.C34=O.C58.N35.N46
| 0.333333
| 0.135667
| 0.096774
| 0.515225
| 0.175206
| 0.017471
| 0
| 0
| 0
| 0
| 0.118459
| 0.102116
| 0.198374
| 0.010646
| 0.143681
| 0.02633
| 0.35634
| 0.00002
| 0.171875
| 0.126866
| 0
| 0.000963
| -8.1
| -7.2
| -8.4
| -8.4
| -8.3
| 0.82078
|
C[C@@H](NC(=O)Nc1ccnn1Cc1ccc(F)cc1)C1CCOCC1
|
C[C@@H]NC=O)Ncccnn5CccccF)cc6)))))))))))))))CCCOCC6
|
[C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1]
|
c18ccc(F)cc1.c15ccnn16.C17CCOCC1.C[C@@H]47.C23=O.N24.N35.C68
| 0.258503
| 0.334575
| 0.153226
| 0.538663
| 0.000537
| 0.25641
| 0.01
| 0
| 0
| 0.04
| 0.091734
| 0.103273
| 0.165217
| 0.123758
| 0.354943
| 0.075458
| 0.391758
| 0.003092
| 0.154412
| 0.153285
| 0
| 0.034492
| -8.6
| -8.4
| -6.7
| -8.2
| -8.5
| 0.874411
|
CN(C(=O)c1cc(O)cc(-c2nn[nH]n2)c1)C1CCCC1
|
CNC=O)cccO)cc-cnn[nH]n5)))))c6)))))))CCCCC5
|
[C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][N][C][C][C][C][C][Ring1][Branch1]
|
c15cc6cc(O)c1.c16nn[nH]n1.C14CCCC1.CN34.C35=O
| 0.333333
| 0.323788
| 0.10084
| 0.529851
| 0.002266
| 0.570484
| 0.07
| 0
| 0.00058
| 0.01
| 0.098765
| 0.093935
| 0.185277
| 0.631651
| 0.373002
| 0.016051
| 0.378441
| 0.029827
| 0.124031
| 0.114504
| 0
| 0.080309
| -8.8
| -7.6
| -8.8
| -8.5
| -8
| 0.893429
|
C[C@@H]1[C@@H](NCCF)CCN1C(=O)c1coc(C2CCC2)n1
|
C[C@@H][C@@H]NCCF))))CCN5C=O)ccocCCCC4))))n5
|
[C][C@@H1][C@@H1][Branch1][Branch1][N][C][C][F][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2]
|
C[C@@H]1[C@@H]5CCN13.c16coc7n1.C17CCC1.C4CF.C36=O.N45
| 0.260536
| 0.281718
| 0.065574
| 0.513876
| 0.021998
| 0.093943
| 0
| 0
| 0
| 0
| 0.113228
| 0.07823
| 0.236728
| 0.064521
| 0.152202
| 0.022351
| 0.354301
| 0.026546
| 0.099237
| 0.08209
| 0
| 0.036268
| -7.1
| -6.3
| -7.1
| -7.1
| -7.2
| 0.903567
|
CCCCCCCC[C@@H](O)CNc1cncnc1C(=O)OCC
|
CCCCCCCC[C@@H]O)CNccncnc6C=O)OCC
|
[C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][N][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C]
|
CCCCCCCC[C@@H](O)C4.c15cncnc16.C26=O.N45.O23.C3C
| 0.243728
| 0.007416
| 0.054264
| 0.521172
| 0.001829
| 0.560036
| 0.09
| 0
| 0
| 0.02
| 0.044444
| 0.05535
| 0.260497
| 0.27783
| 0.148248
| 0.106269
| 0.365327
| 0.000044
| 0.06383
| 0.078571
| 0
| 0.000046
| -6
| -5.9
| -6.3
| -6.3
| -6.7
| 0.453842
|
C[C@@H](O)CN1CCN(C(=O)Cn2ccc(O)nc2=O)CC1
|
C[C@@H]O)CNCCNC=O)CncccO)nc6=O)))))))))CC6
|
[C][C@@H1][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][C][Ring1][P]
|
n15ccc(O)nc1=O.N14CCN3CC1.C[C@@H](O)C4.C3(=O)C5
| 0.263566
| 0.114906
| 0.084034
| 0.521121
| 0.008635
| 0.574818
| 0
| 0
| 0.000014
| 0.02
| 0.0875
| 0.112475
| 0.179813
| 0.698119
| 0.133444
| 0.000075
| 0.365249
| 0
| 0.191667
| 0.116279
| 0
| 0.026989
| -7.5
| -6.8
| -7.1
| -7.4
| -7.9
| 0.699541
|
CN(CCC(F)(F)F)C(=O)N[C@H]1COc2ccccc2C1
|
CNCCCF)F)F))))C=O)N[C@H]COcccccc6C%10
|
[C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
|
[C@H]16COc2ccccc2C1.C5CC(F)(F)F.CN35.C34=O.N46
| 0.301587
| 0.148886
| 0.151786
| 0.515591
| 0.004248
| 0.01076
| 0
| 0
| 0.001227
| 0
| 0.064937
| 0.098412
| 0.217617
| 0.007401
| 0.106643
| 0.01536
| 0.356893
| 0.000251
| 0.162602
| 0.125
| 0
| 0.09076
| -7.6
| -6.3
| -7.5
| -7.3
| -8.6
| 0.932203
|
CCOCCNC(=O)Nc1ccc(F)c(Br)c1
|
CCOCCNC=O)NccccF)cBr)c6
|
[C][C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2]
|
c17ccc(F)c(Br)c1.C5C6.C23=O.CC4.O45.N26.N37
| 0.25974
| 0.008032
| 0.113208
| 0.518304
| 0.000186
| 0.035061
| 0.01
| 0.000151
| 0.184981
| 0
| 0.023408
| 0.087661
| 0.13913
| 0.021041
| 0.117953
| 0.037123
| 0.360993
| 0.000581
| 0.109244
| 0.108333
| 0
| 0.002785
| -6.4
| -6.2
| -6.6
| -6.5
| -6.9
| 0.821905
|
C[C@H](C#N)C(=O)N1CC2(CCN(C(=O)[C@H](C)NC(N)=O)CC2)C1
|
C[C@H]C#N))C=O)NCCCCNC=O)[C@H]C)NCN)=O)))))CC6)))))C4
|
[C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][N][=O][C][C][Ring1][=C][C][Ring1][P]
|
N13CC2(CCN4CC2)C1.C[C@H](C#N)C3=O.C4(=O)[C@@H]6C.C5(N)=O.N56
| 0.123711
| 0.09717
| 0.03937
| 0.507969
| 0.001491
| 0.472007
| 0.04
| 0
| 0
| 0
| 0.097561
| 0.058779
| 0.132104
| 0.594604
| 0.008413
| 0.000707
| 0.345375
| 0
| 0.089552
| 0.057554
| 0
| 0.011737
| -8.7
| -6.4
| -8.1
| -7
| -6.8
| 0.738163
|
Cc1cc(N2C[C@@H]3[C@H](C2)[C@H]3NC(=O)[C@H]2C[C@H]2C)nc(-c2ccccn2)n1
|
CcccNC[C@@H][C@H]C5)[C@H]3NC=O)[C@H]C[C@H]3C)))))))))))nc-cccccn6))))))n6
|
[C][C][=C][C][Branch2][Ring1][Branch2][N][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2]
|
Cc1cc5nc8n1.N15C[C@@H]2[C@@H]6[C@@H]2C1.c18ccccn1.[C@H]17C[C@H]1C.C47=O.N46
| 0.222222
| 0.006949
| 0.124031
| 0.526178
| 0.002092
| 0.304238
| 0.02
| 0
| 0
| 0
| 0.095157
| 0.112048
| 0.165614
| 0.234269
| 0.32691
| 0.023816
| 0.372891
| 0.051378
| 0.152174
| 0.111111
| 0
| 0.02386
| -9.5
| -7.8
| -6
| -8.3
| -9
| 0.914731
|
Cc1cc(C(=O)N2CCC[C@H](N(C)C(=O)CC3CC(C)(C)C3)C2)n[nH]1
|
CcccC=O)NCCC[C@H]NC)C=O)CCCCC)C)C4)))))))C6)))))))n[nH]5
|
[C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][P][=N][NH1][Ring2][Ring1][Branch2]
|
N14CCC[C@H]6C1.Cc1cc7n[nH]1.C18CC(C)(C)C1.C5(=O)C8.C47=O.N56C
| 0.188552
| 0.35218
| 0.077519
| 0.514531
| 0.002714
| 0.273247
| 0.03
| 0
| 0
| 0
| 0.125809
| 0.09137
| 0.219748
| 0.137801
| 0.150816
| 0.047621
| 0.355291
| 0.000343
| 0.133333
| 0.124088
| 0
| 0.000006
| -8.5
| -7.4
| -8.4
| -7.5
| -8.4
| 0.910955
|
CCOCC(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2C2CC2)CC1
|
CCOCC=O)N[C@H]CCCNC=O)[C@@H]C[C@H]3CCC3)))))))CC7
|
[C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][Ring1][#C]
|
[C@H]17CCCN4CC1.[C@@H]18C[C@H]1C1CC1.C6C3=O.C48=O.CC5.O56.N37
| 0.107744
| 0.334664
| 0.031008
| 0.505591
| 0.001424
| 0.105568
| 0.01
| 0
| 0
| 0
| 0.10143
| 0.065276
| 0.195688
| 0.069579
| 0.009244
| 0.010459
| 0.341781
| 0.000705
| 0.088889
| 0.064748
| 0
| 0.000153
| -7.3
| -5.6
| -7.5
| -7.2
| -6.7
| 0.810049
|
C[C@H]1CCC[C@@H](C(=O)N[C@H]2C[C@@H](NCC(=O)N3CCCC3)C2)C1
|
C[C@H]CCC[C@@H]C=O)N[C@H]C[C@@H]NCC=O)NCCCC5))))))))C4))))))C6
|
[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N][C][Ring2][Ring1][=Branch1]
|
C[C@H]1CCC[C@@H]9C1.[C@H]17C[C@@H]8C1.N15CCCC1.C6C5=O.C49=O.N47.N68
| 0.148148
| 0.260133
| 0.030303
| 0.507031
| 0.002091
| 0.130758
| 0
| 0
| 0
| 0.01
| 0.113637
| 0.054372
| 0.153846
| 0.088593
| 0.008263
| 0.0123
| 0.343958
| 0.000185
| 0.079137
| 0.048611
| 0
| 0.000001
| -8.6
| -6.2
| -8.2
| -7.5
| -8.2
| 0.80963
|
CC(=O)Nc1ccc(Cl)c(C(=O)N2C[C@@H](O)C[C@@H]2C)c1
|
CC=O)NccccCl)cC=O)NC[C@@H]O)C[C@@H]5C)))))))c6
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C][=C][Ring1][S]
|
c15ccc(Cl)c6c1.N14C[C@@H](O)C[C@@H]1C.CC3=O.C46=O.N35
| 0.358974
| 0.156156
| 0.116071
| 0.516718
| 0.000117
| 0.268971
| 0
| 0
| 0.001412
| 0
| 0.112326
| 0.102769
| 0.240143
| 0.201415
| 0.140946
| 0.020078
| 0.358596
| 0.161186
| 0.130081
| 0.129032
| 0
| 0.083654
| -7.6
| -6.6
| -8.3
| -7.3
| -7.3
| 0.875479
|
CCN(c1ccc(NC(=O)C(=O)N2C[C@@H]3CCCC[C@@H]32)cc1)C(C)C
|
CCNccccNC=O)C=O)NC[C@@H]CCCC[C@@H]68)))))))))))cc6))))))CC)C
|
[C][C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][C][C]
|
N15C[C@@H]2CCCC[C@@H]21.c18ccc9cc1.C4(=O)C5=O.N678.C7(C)C.CC6.N49
| 0.263889
| 0.396838
| 0.110236
| 0.514706
| 0.000367
| 0.06077
| 0
| 0
| 0
| 0
| 0.130325
| 0.106748
| 0.220711
| 0.023326
| 0.199328
| 0.069115
| 0.355556
| 0.000001
| 0.165414
| 0.138686
| 0
| 0.000036
| -7.4
| -6.3
| -6.4
| -7.6
| -8.2
| 0.853916
|
CCOc1cc(CN2CCC[C@H]2CN2CCOCC2)ccc1O
|
CCOcccCNCCC[C@H]5CNCCOCC6)))))))))))))ccc6O
|
[C][C][O][C][=C][C][Branch2][Ring1][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][O]
|
c14cc8ccc1O.N15CCC[C@H]17.N16CCOCC1.CC3.O34.C58.C67
| 0.344569
| 0.353553
| 0.086614
| 0.520196
| 0.023573
| 0.023023
| 0.01
| 0
| 0
| 0.02
| 0.078652
| 0.127641
| 0.292602
| 0.014156
| 0.137891
| 0.016494
| 0.363851
| 0.000036
| 0.169231
| 0.159091
| 0
| 0.000192
| -7.7
| -6.3
| -7.8
| -7.6
| -6.9
| 0.869427
|
O=C(N1CCS(=O)(=O)CC1)N1CCC[C@H](N2CCOCC2)C1
|
O=CNCCS=O)=O)CC6))))))NCCC[C@H]NCCOCC6))))))C6
|
[O][=C][Branch1][#C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][N][C][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N]
|
N13CCS(=O)(=O)CC1.N14CCC[C@H]5C1.N15CCOCC1.O=C34
| 0.092409
| 0.19245
| 0.022901
| 0.259598
| 0.002125
| 0.242061
| 0
| 0
| 0
| 0
| 0.063322
| 0.062885
| 0.119816
| 0.207954
| 0.006256
| 0.000547
| 0.347837
| 0
| 0.088235
| 0.041958
| 0
| 0.001095
| -7.8
| -6.6
| -5.9
| -7.8
| -6.7
| 0.655843
|
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