SMILES
stringlengths 18
92
| Deep SMILES
stringlengths 17
96
| SELFIES
stringlengths 64
292
| SAFE
stringlengths 22
109
| Albuterol_Similarity
float64 0.08
0.64
| Amlodipine_MPO
float64 0
0.57
| Celecoxib_Rediscovery
float64 0
0.41
| Deco Hop
float64 0.25
0.62
| DRD2
float64 0
1
| Fexofenadine_MPO
float64 0
0.7
| GSK3B
float64 0
0.84
| Isomers_C7H8N2O2
float64 0
0.74
| Isomers_C9H10N2O2PF2Cl
float64 0
0.87
| JNK3
float64 0
0.43
| Median 1
float64 0
0.23
| Median 2
float64 0.01
0.21
| Mestranol_Similarity
float64 0.02
0.51
| Osimertinib_MPO
float64 0
0.8
| Perindopril_MPO
float64 0
0.48
| Ranolazine_MPO
float64 0
0.15
| Scaffold Hop
float64 0.33
0.52
| Sitagliptin_MPO
float64 0
0.44
| Thiothixene_Rediscovery
float64 0.01
0.4
| Troglitazone_Rediscovery
float64 0.02
0.28
| Valsartan_SMARTS
float64 0
0
| Zaleplon_MPO
float64 0
0.54
| docking_parp1
float64 -11.6
10k
| docking_fa7
float64 -9.7
10k
| docking_5ht1b
float64 -11.7
10k
| docking_jak2
float64 -11.1
10k
| docking_braf
float64 -11.2
10k
| QED
float64 0.11
0.95
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=CCC[C@H]1CCCN1C(=O)N[C@@H]1C[C@H]1C(F)(F)F
|
C=CCC[C@H]CCCN5C=O)N[C@@H]C[C@H]3CF)F)F
|
[C][=C][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F]
|
[C@H]15CCCN12.C=CCC5.[C@@H]14C[C@H]16.C6(F)(F)F.C23=O.N34
| 0.103704
| 0.081251
| 0.078947
| 0.50452
| 0.0047
| 0.001914
| 0
| 0
| 0.000274
| 0
| 0.093633
| 0.047529
| 0.122164
| 0.001173
| 0.007335
| 0.015738
| 0.340163
| 0
| 0.087302
| 0.045455
| 0
| 0.023121
| -6.7
| -5.5
| -6.9
| -6.8
| -7.5
| 0.786282
|
Cn1ccc(/C=C\C(=O)Nc2ccc(OCCCO)cc2)c1
|
Cnccc/C=C\C=O)NccccOCCCO)))))cc6))))))))))c5
|
[C][N][C][=C][C][Branch2][Ring1][#Branch1][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][O][C][C][C][O][C][=C][Ring1][O][=C][Ring2][Ring1][Branch1]
|
Cn1ccc(C=7)c1.c16ccc5cc1.C=7C3=O.C4CCO.N36.O45
| 0.284644
| 0.141306
| 0.155172
| 0.530271
| 0.000715
| 0.190067
| 0.02
| 0
| 0.000001
| 0.01
| 0.027369
| 0.10201
| 0.155887
| 0.115577
| 0.29905
| 0.035036
| 0.379076
| 0.043554
| 0.165354
| 0.173228
| 0
| 0.194766
| -7
| -6
| -7.8
| -7.5
| -7.3
| 0.609596
|
Cc1cc(-c2nn[nH]n2)ccc1NC1CCN(c2cccnn2)CC1
|
Cccc-cnn[nH]n5)))))ccc6NCCCNccccnn6))))))CC6
|
[C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][C][=C][Ring1][O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][N]
|
Cc1cc6ccc14.C15CCN3CC1.c13cccnn1.c16nn[nH]n1.N45
| 0.222222
| 0.126648
| 0.169355
| 0.545114
| 0.007672
| 0.580136
| 0.25
| 0
| 0
| 0.01
| 0.072917
| 0.124635
| 0.211161
| 0.615296
| 0.100124
| 0.029383
| 0.401506
| 0.031376
| 0.177778
| 0.126761
| 0
| 0.043475
| -10.1
| -7.4
| -6.4
| -9.5
| -9
| 0.752497
|
CC1(C)C[C@@H](C(=O)NCCc2cccc(Cl)c2)CCO1
|
CCC)C[C@@H]C=O)NCCcccccCl)c6))))))))))CCO6
|
[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring1]
|
CC1(C)C[C@@H]5CCO1.c16cccc(Cl)c1.C35=O.C4C6.N34
| 0.329218
| 0.150186
| 0.094828
| 0.511297
| 0.000643
| 0.006292
| 0
| 0
| 0
| 0
| 0.121459
| 0.103038
| 0.235507
| 0.003333
| 0.12423
| 0.037407
| 0.350404
| 0.000001
| 0.146341
| 0.163934
| 0
| 0.05972
| -8
| -6.5
| -8.1
| -7.7
| -8.7
| 0.926169
|
CC[C@@H](CNC(=O)C1CCC(F)CC1)NCc1cc(C#N)ccc1F
|
CC[C@@H]CNC=O)CCCCF)CC6)))))))))NCcccC#N))ccc6F
|
[C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][C][C][Ring1][#Branch1][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F]
|
c17cc(C#N)ccc1F.C16CCC(F)CC1.CC[C@H]3C4.C26=O.N24.N35.C57
| 0.333333
| 0.133033
| 0.101563
| 0.53387
| 0.044446
| 0.195912
| 0.02
| 0
| 0
| 0.02
| 0.093761
| 0.096596
| 0.246914
| 0.078922
| 0.140731
| 0.07929
| 0.384514
| 0.000215
| 0.123188
| 0.106383
| 0
| 0.005701
| -8.3
| -7.2
| -9
| -7.7
| -8.3
| 0.794368
|
Cc1nc(NC(C)(C)C(F)F)ccc1-c1nn[nH]n1
|
CcncNCC)C)CF)F))))ccc6-cnn[nH]n5
|
[C][C][=N][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F][=C][C][=C][Ring1][=N][C][N][=N][NH1][N][=Ring1][Branch1]
|
Cc1nc3ccc14.C2(C)(C)C(F)F.c14nn[nH]n1.N23
| 0.283333
| 0.123154
| 0.12844
| 0.553443
| 0.00239
| 0.329579
| 0.11
| 0.000006
| 0.041275
| 0.02
| 0.051948
| 0.078567
| 0.098892
| 0.332508
| 0.205847
| 0.020414
| 0.414092
| 0.196936
| 0.096
| 0.104
| 0
| 0.002061
| -8
| -5.9
| -7.5
| -7.3
| -8.2
| 0.886481
|
C[C@H](C(=O)N1CCSC(C)(C)CC1)N(C)CC(F)(F)F
|
C[C@H]C=O)NCCSCC)C)CC7))))))))NC)CCF)F)F
|
[C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F]
|
N12CCSC(C)(C)CC1.C[C@@H]3C2=O.C4C(F)(F)F.N34C
| 0.153257
| 0.004387
| 0.088496
| 0.504971
| 0.008404
| 0.000282
| 0.02
| 0
| 0
| 0.01
| 0.131229
| 0.053366
| 0.133668
| 0.000308
| 0.006826
| 0.006387
| 0.340845
| 0
| 0.122951
| 0.095238
| 0
| 0.006371
| -6.3
| -5.6
| -6.9
| -6.6
| -6.3
| 0.800217
|
CN1CCC[C@H]1C(=O)N1CC(NC(=O)[C@@H]2CCCC(=O)N2C)C1
|
CNCCC[C@H]5C=O)NCCNC=O)[C@@H]CCCC=O)N6C)))))))))C4
|
[C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Ring1][#C]
|
[C@@H]17CCCC(=O)N1C.CN1CCC[C@H]16.N13CC5C1.C36=O.C47=O.N45
| 0.106667
| 0.27735
| 0.03876
| 0.506895
| 0.001396
| 0.317642
| 0
| 0
| 0
| 0
| 0.121951
| 0.088409
| 0.153965
| 0.257473
| 0.008555
| 0.000398
| 0.343753
| 0
| 0.096296
| 0.071942
| 0
| 0.001086
| -7.5
| -5.9
| -7.7
| -6.6
| -7.2
| 0.754382
|
CCN(CC)C(=O)[C@@H](C)NC[C@@H](C)NC(=O)[C@@H]1CCC(=O)N1
|
CCNCC))C=O)[C@@H]C)NC[C@@H]C)NC=O)[C@@H]CCC=O)N5
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1]
|
[C@@H]19CCC(=O)N1.C2(=O)[C@H]6C.C7[C@H]8C.N245.C39=O.CC4.C5C.N67.N38
| 0.190476
| 0.006688
| 0.031746
| 0.506143
| 0.001683
| 0.433986
| 0.06
| 0
| 0
| 0.01
| 0.128205
| 0.073196
| 0.126382
| 0.552293
| 0.008715
| 0.000632
| 0.342617
| 0
| 0.082707
| 0.115385
| 0
| 0.000103
| -6.3
| -5.4
| -6.4
| -6.5
| -6.6
| 0.569561
|
C=CC(=O)N(C)CC(=O)N1CCN2C(=O)NC[C@@H]2C1
|
C=CC=O)NC)CC=O)NCCNC=O)NC[C@@H]5C9
|
[C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2]
|
N14CCN2C(=O)NC[C@@H]2C1.C=CC3=O.C5C4=O.N35C
| 0.11985
| 0.112321
| 0.042373
| 0.506902
| 0.001055
| 0.300441
| 0.09
| 0
| 0.0011
| 0.01
| 0.084911
| 0.085009
| 0.156444
| 0.254772
| 0.006826
| 0.000136
| 0.343764
| 0
| 0.132231
| 0.078125
| 0
| 0.016474
| -6.7
| -7.2
| -7.3
| -7.4
| -6.9
| 0.656759
|
CC[C@@H](OC)C(=O)NCC1(O)CN(C(=O)c2cn(CC)cn2)C1
|
CC[C@@H]OC))C=O)NCCO)CNC=O)ccnCC))cn5))))))C4
|
[C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][C][=N][Ring1][#Branch1][C][Ring1][=C]
|
CC[C@@H]5C3=O.C19(O)CN4C1.c17cn8cn1.C47=O.O5C.N36.C69.C8C
| 0.200717
| 0.141889
| 0.064
| 0.521798
| 0.000872
| 0.490749
| 0.05
| 0
| 0
| 0
| 0.089622
| 0.080382
| 0.166667
| 0.676799
| 0.159296
| 0.000686
| 0.366273
| 0
| 0.105263
| 0.112782
| 0
| 0.006502
| -7
| -6.3
| -6.8
| -6.7
| -6.9
| 0.713294
|
CCC[C@H](C)N1C[C@@H](C(=O)NCC23CC(CN2)C3)CC1=O
|
CCC[C@H]C)NC[C@@H]C=O)NCCCCCN5))C4)))))))CC5=O
|
[C][C][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][N][Ring1][Branch1][C][Ring1][=Branch1][C][C][Ring1][#C][=O]
|
N17C[C@@H]6CC1=O.C128CC(CN1)C2.CCC[C@@H]7C.C46=O.N45.C58
| 0.209738
| 0.120087
| 0.040323
| 0.507685
| 0.001169
| 0.126153
| 0.07
| 0
| 0
| 0.1
| 0.12923
| 0.092103
| 0.20017
| 0.09484
| 0.008757
| 0.003845
| 0.344947
| 0.000096
| 0.091603
| 0.099237
| 0
| 0.000654
| -7.1
| -5.8
| -8
| -7.4
| -7.5
| 0.764461
|
COC(=O)[C@H]1CCN(C(=O)Nc2ccc(OC(F)F)cn2)[C@H]1C
|
COC=O)[C@H]CCNC=O)NccccOCF)F)))cn6))))))))[C@H]5C
|
[C][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2][C@H1][Ring2][Ring1][C][C]
|
[C@H]18CCN4[C@H]1C.c17ccc6cn1.O6C(F)F.C38=O.C45=O.CO3.N57
| 0.215054
| 0.150186
| 0.116667
| 0.527938
| 0.000469
| 0.408754
| 0.01
| 0
| 0.000451
| 0.02
| 0.101622
| 0.092843
| 0.21256
| 0.391639
| 0.140229
| 0.027432
| 0.375551
| 0.335973
| 0.112782
| 0.128788
| 0
| 0.087558
| -7.6
| -6.7
| -8.1
| -6.9
| -8.5
| 0.855733
|
CCN1C[C@@H](CNC(=O)CC2OCCO2)CC1=O
|
CCNC[C@@H]CNC=O)CCOCCO5)))))))))CC5=O
|
[C][C][N][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][O][C][C][O][Ring1][Branch1][C][C][Ring1][#C][=O]
|
N15C[C@@H]7CC1=O.C16OCCO1.C3(=O)C6.CC5.C47.N34
| 0.121212
| 0.1128
| 0.042735
| 0.51085
| 0.000498
| 0.202057
| 0.01
| 0
| 0.000089
| 0
| 0.10138
| 0.090866
| 0.139963
| 0.172364
| 0.00737
| 0.000636
| 0.349729
| 0
| 0.088
| 0.087302
| 0
| 0.010422
| -6.3
| -5.8
| -6.3
| -6.5
| -6.3
| 0.735273
|
C=CCC1(C(=O)NCCN(CCO)C(=O)[C@@H]2CC[C@@H](F)C2)CCC1
|
C=CCCC=O)NCCNCCO)))C=O)[C@@H]CC[C@@H]F)C5)))))))))))CCC4
|
[C][=C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch1]
|
[C@@H]19CC[C@@H](F)C1.C18%10CCC1.C=CC%10.C38=O.C5C6.N467.C7CO.C49=O.N35
| 0.117647
| 0.106198
| 0.022388
| 0.506948
| 0.002513
| 0.2828
| 0.01
| 0
| 0
| 0.01
| 0.098097
| 0.043612
| 0.161172
| 0.177762
| 0.008011
| 0.019093
| 0.343832
| 0.002616
| 0.070922
| 0.070423
| 0
| 0.000021
| -6.7
| -5.7
| -7.4
| -6.4
| -8
| 0.629059
|
Cn1nc(C(=O)NC[C@]2(O)CCNC[C@@H]2F)cc1O
|
CnncC=O)NC[C@]O)CCNC[C@@H]6F))))))))))cc5O
|
[C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][N][C][C@@H1][Ring1][#Branch1][F][C][=C][Ring1][P][O]
|
[C@@]16(O)CCNC[C@@H]1F.Cn1nc5cc1O.C35=O.N34.C46
| 0.303797
| 0.106643
| 0.088496
| 0.52839
| 0.006173
| 0.490497
| 0.05
| 0
| 0.006232
| 0
| 0.1
| 0.089858
| 0.188406
| 0.644981
| 0.120958
| 0.000183
| 0.376233
| 0
| 0.096
| 0.112903
| 0
| 0.008693
| -7.6
| -7
| -7.2
| -7.4
| -7.2
| 0.560659
|
CCNC(=O)CC(=O)NC[C@H](C)Nc1ccc(-c2nn[nH]n2)cn1
|
CCNC=O)CC=O)NC[C@H]C)Ncccc-cnn[nH]n5)))))cn6
|
[C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=N][Ring1][O]
|
c18ccc9cn1.C3(=O)CC4=O.c19nn[nH]n1.C6[C@@H]7C.CC5.N35.N46.N78
| 0.252632
| 0.151392
| 0.112
| 0.549405
| 0.00136
| 0.45813
| 0.1
| 0
| 0
| 0.08
| 0.043011
| 0.084124
| 0.148148
| 0.702144
| 0.347804
| 0.000738
| 0.40799
| 0
| 0.100719
| 0.107914
| 0
| 0.019677
| -8.2
| -6.9
| -7.8
| -7.2
| -8.1
| 0.48708
|
CCOc1ncccc1NC(=O)[C@@H](CO)C(C)C
|
CCOcncccc6NC=O)[C@@H]CO))CC)C
|
[C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][C][C]
|
C2(=O)[C@@H](CO)C(C)C.c14ncccc15.CC3.O34.N25
| 0.337778
| 0.007477
| 0.081081
| 0.514584
| 0.000509
| 0.265631
| 0.03
| 0
| 0.000069
| 0.02
| 0.082176
| 0.080822
| 0.22029
| 0.250399
| 0.144294
| 0.01483
| 0.355372
| 0.083832
| 0.107438
| 0.125
| 0
| 0.035677
| -6.4
| -5.9
| -6.4
| -6.3
| -7.1
| 0.807749
|
CS[C@H](C)C(=O)NC[C@@H](C)NC(=O)CCn1c(C)csc1=O
|
CS[C@H]C)C=O)NC[C@@H]C)NC=O)CCncC)csc5=O
|
[C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=O]
|
n17c(C)csc1=O.[C@@H]6(C)C2=O.C3(=O)CC7.C4[C@H]5C.CS6.N24.N35
| 0.224719
| 0.006688
| 0.065574
| 0.525142
| 0.00049
| 0.361702
| 0.02
| 0
| 0
| 0.01
| 0.073171
| 0.063877
| 0.129136
| 0.422588
| 0.14748
| 0.00565
| 0.371325
| 0.002918
| 0.099237
| 0.10687
| 0
| 0.010924
| -5.6
| -6.1
| -6.2
| -6.2
| -6.6
| 0.735986
|
CO[C@H](C1CC1)[C@@H](C)NC(=O)NC1(c2ccccc2F)CC1
|
CO[C@H]CCC3)))[C@@H]C)NC=O)NCcccccc6F)))))))CC3
|
[C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2]
|
c19ccccc1F.[C@@H]58[C@H]6C.C179CC1.C18CC1.C34=O.CO5.N36.N47
| 0.294574
| 0.413449
| 0.091667
| 0.521825
| 0.002554
| 0.03869
| 0
| 0
| 0
| 0.01
| 0.133609
| 0.098121
| 0.191847
| 0.020347
| 0.142062
| 0.04565
| 0.366313
| 0.00022
| 0.150794
| 0.131783
| 0
| 0.037432
| -7.4
| -6
| -7.5
| -7.3
| -8.5
| 0.848789
|
CO[C@](C)(C(=O)N[C@@H](CO)CN(C)C)C(=O)OC(C)(C)C
|
CO[C@]C)C=O)N[C@@H]CO))CNC)C))))))C=O)OCC)C)C
|
[C][O][C@][Branch1][C][C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
|
[C@@]3(C)(C1=O)C2=O.[C@@H]5(C6)CO.C4(C)(C)C.N6(C)C.CO3.N25.O14
| 0.186047
| 0.000043
| 0.033333
| 0.508593
| 0.002252
| 0.404427
| 0.01
| 0
| 0
| 0.01
| 0.057706
| 0.031303
| 0.116904
| 0.570174
| 0.006794
| 0.000787
| 0.346318
| 0
| 0.078125
| 0.077519
| 0
| 0.000046
| -5.6
| -5.3
| -5.8
| -5.6
| -5.5
| 0.498957
|
CCN(C)CCC(=O)NC[C@@H]1CN(C(=O)c2cnn[nH]2)C[C@H]1C
|
CCNC)CCC=O)NC[C@@H]CNC=O)ccnn[nH]5))))))C[C@H]5C
|
[C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][C@H1][Ring1][N][C]
|
[C@@H]19CN4C[C@H]1C.C6CC3=O.c18cnn[nH]1.N56C.C48=O.CC5.N37.C79
| 0.14966
| 0.140731
| 0.054688
| 0.51751
| 0.007861
| 0.490749
| 0.1
| 0
| 0
| 0.04
| 0.094118
| 0.07726
| 0.180952
| 0.647968
| 0.148886
| 0.001245
| 0.359793
| 0
| 0.103704
| 0.094891
| 0
| 0.000814
| -7.4
| -6.6
| -5.3
| -6.6
| -7.1
| 0.73511
|
CSCCC(=O)NCC[C@@H]1CCN(C(=O)[C@@H](C)n2cncn2)C1
|
CSCCC=O)NCC[C@@H]CCNC=O)[C@@H]C)ncncn5)))))))C5
|
[C][S][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][=C]
|
[C@@H]18CCN4C1.C6CC3=O.C4(=O)[C@H]7C.n17cncn1.C5C8.CS6.N35
| 0.133333
| 0.12643
| 0.054264
| 0.518155
| 0.001231
| 0.446096
| 0.05
| 0
| 0
| 0.02
| 0.099245
| 0.076397
| 0.188159
| 0.411518
| 0.157205
| 0.005891
| 0.360768
| 0.001047
| 0.102941
| 0.078571
| 0
| 0.002592
| -7.1
| -5.4
| -7
| -6.6
| -6.8
| 0.762553
|
Cc1[nH]ccc1C(=O)N[C@H]1C[C@H](C)N(C(=O)CN2C(=O)CNC2=O)C1
|
Cc[nH]ccc5C=O)N[C@H]C[C@H]C)NC=O)CNC=O)CNC5=O))))))))C5
|
[C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][Ring1][S]
|
[C@H]15C[C@H](C)N4C1.N17C(=O)CNC1=O.Cc1[nH]ccc16.C4(=O)C7.C36=O.N35
| 0.186667
| 0.38679
| 0.09375
| 0.516313
| 0.001831
| 0.520755
| 0.14
| 0
| 0
| 0.03
| 0.101124
| 0.116786
| 0.19256
| 0.644646
| 0.141306
| 0.00068
| 0.357984
| 0
| 0.124088
| 0.139706
| 0
| 0.047992
| -8.7
| -7.5
| -8.4
| -7.8
| -9.3
| 0.64263
|
N[C@@H]1CCC[C@@H]2CN(C(=O)[C@@H]3CCc4ccccc43)C[C@H]21
|
N[C@@H]CCC[C@@H]CNC=O)[C@@H]CCcccccc69))))))))))C[C@H]59
|
[N][C@@H1][C][C][C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C@H1][Ring1][S][Ring2][Ring1][Ring2]
|
C5(=O)[C@@H]1CCc2ccccc21.N[C@@H]1CCC[C@@H]2CN5C[C@H]21
| 0.310078
| 0.146997
| 0.090909
| 0.509714
| 0.017575
| 0.025583
| 0.07
| 0
| 0
| 0.01
| 0.090709
| 0.089844
| 0.298667
| 0.015185
| 0.141443
| 0.019808
| 0.348012
| 0.000395
| 0.140625
| 0.097015
| 0
| 0.020626
| -9.3
| -6.7
| -9
| -9.5
| -9.8
| 0.859894
|
CN1C[C@H](C(=O)NC2[C@@H]3CN(C(=O)Cc4nc[nH]n4)C[C@@H]23)CCC1=O
|
CNC[C@H]C=O)NC[C@@H]CNC=O)Ccnc[nH]n5)))))))C[C@@H]65))))))))CCC6=O
|
[C][N][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][N][=C][NH1][N][=Ring1][Branch1][C][C@@H1][Ring1][=C][Ring1][=N][C][C][C][Ring2][Ring1][#Branch1][=O]
|
CN1C[C@H]8CCC1=O.C17[C@@H]2CN6C[C@@H]12.c19nc[nH]n1.C6(=O)C9.C58=O.N57
| 0.125786
| 0.114159
| 0.059701
| 0.517679
| 0.002685
| 0.495327
| 0.03
| 0
| 0
| 0
| 0.092737
| 0.102459
| 0.133624
| 0.642543
| 0.14895
| 0.000126
| 0.360049
| 0
| 0.098592
| 0.090278
| 0
| 0.021979
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.710471
|
Cc1cc(Cl)cc(C(=O)NCCN(CC(C)C)C2CC2)c1
|
CcccCl)ccC=O)NCCNCCC)C)))CCC3))))))))c6
|
[C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2]
|
Cc1cc8cc(Cl)c1.C6C(C)C.C38=O.C4C5.N567.C17CC1.N34
| 0.345679
| 0.149532
| 0.094017
| 0.50999
| 0.334841
| 0.002275
| 0.02
| 0
| 0
| 0.02
| 0.130931
| 0.082972
| 0.199662
| 0.001038
| 0.143969
| 0.043767
| 0.34843
| 0
| 0.126984
| 0.125984
| 0
| 0.007954
| -7.5
| -5.5
| -7.1
| -7.3
| -7.3
| 0.835913
|
NC(=O)[C@H]1CN(C(=O)[C@@H](O)c2cccnc2)CCO1
|
NC=O)[C@H]CNC=O)[C@@H]O)ccccnc6))))))))CCO6
|
[N][C][=Branch1][C][=O][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring1][S]
|
[C@H]14CN3CCO1.c15cccnc1.C3(=O)[C@H]5O.NC4=O
| 0.320675
| 0.132862
| 0.097345
| 0.514901
| 0.000192
| 0.525154
| 0.03
| 0.000001
| 0.027928
| 0
| 0.078947
| 0.085685
| 0.163993
| 0.71381
| 0.131242
| 0.000141
| 0.35585
| 0
| 0.112903
| 0.103175
| 0
| 0.011503
| -7.2
| -7
| -7.5
| -7.8
| -6.7
| 0.715855
|
CC1(C)CCC(N[C@@H](CO)COCc2ccccc2)CC1
|
CCC)CCCN[C@@H]CO))COCcccccc6)))))))))))CC6
|
[C][C][Branch1][C][C][C][C][C][Branch2][Ring1][C][N][C@@H1][Branch1][Ring1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2]
|
CC1(C)CCC6CC1.c17ccccc1.[C@@H]5(C3)CO.N56.O34.C47
| 0.395062
| 0.152099
| 0.07377
| 0.506386
| 0.017271
| 0.012178
| 0
| 0
| 0
| 0
| 0.140453
| 0.097889
| 0.284153
| 0.005495
| 0.13722
| 0.0411
| 0.342983
| 0
| 0.16
| 0.15873
| 0
| 0.000069
| -7.4
| -5.2
| -7.6
| -7.4
| -8.5
| 0.81079
|
CN(C(=O)c1cncn1C)C1CN(C[C@H]2CCNC(=O)CC2)C1
|
CNC=O)ccncn5C)))))))CCNC[C@H]CCNC=O)CC7))))))))C4
|
[C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][N][Branch1][=C][C][C@H1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][Ring1][=N]
|
[C@H]17CCNC(=O)CC1.c16cncn1C.C15CN4C1.CN35.C36=O.C47
| 0.14966
| 0.318689
| 0.071429
| 0.519306
| 0.016629
| 0.310346
| 0.07
| 0
| 0
| 0.03
| 0.113617
| 0.10329
| 0.201923
| 0.235164
| 0.139633
| 0.001454
| 0.362507
| 0
| 0.146154
| 0.111111
| 0
| 0.004024
| -7.6
| -6.1
| -8
| -7.9
| -6.6
| 0.853965
|
Cc1nnc(CN[C@H]2C[C@H](CNC(=O)c3cn(CC(N)=O)nn3)C2)o1
|
CcnncCN[C@H]C[C@H]CNC=O)ccnCCN)=O)))nn5))))))))C4))))))o5
|
[C][C][=N][N][=C][Branch2][Ring1][P][C][N][C@H1][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][=N][Ring1][=Branch2][C][Ring1][P][O][Ring2][Ring1][Branch2]
|
Cc1nnc%10o1.c18cn9nn1.[C@H]17C[C@H]%11C1.C9C(N)=O.C48=O.C5%10.N57.C6%11.N46
| 0.2
| 0.36162
| 0.084615
| 0.528527
| 0.003185
| 0.472717
| 0.04
| 0
| 0
| 0
| 0.064516
| 0.075483
| 0.13243
| 0.68455
| 0.370266
| 0.000116
| 0.376441
| 0
| 0.083916
| 0.098592
| 0
| 0.012732
| -7.1
| -7.3
| -8.1
| -7.2
| -8.2
| 0.534655
|
Cc1ccc(C(=O)NC[C@@H]2CN(Cc3nnc(C)o3)CCCO2)nn1
|
CccccC=O)NC[C@@H]CNCcnncC)o5))))))CCCO7))))))))))nn6
|
[C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][N][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][C][O][Ring1][=C][N][=N][Ring2][Ring1][Branch2]
|
[C@@H]18CN6CCCO1.Cc1ccc7nn1.c19nnc(C)o1.C47=O.N45.C58.C69
| 0.211221
| 0.35887
| 0.1
| 0.534541
| 0.008953
| 0.548011
| 0
| 0
| 0
| 0.01
| 0.073708
| 0.103248
| 0.192166
| 0.718995
| 0.342327
| 0.003355
| 0.385528
| 0.000001
| 0.145985
| 0.136691
| 0
| 0.026592
| -8.4
| -7.4
| -6.5
| -8.2
| -8.3
| 0.833934
|
CO[C@H](CNCCSCCCO)C1CCOCC1
|
CO[C@H]CNCCSCCCO)))))))))CCCOCC6
|
[C][O][C@H1][Branch1][#Branch2][C][N][C][C][S][C][C][C][O][C][C][C][O][C][C][Ring1][=Branch1]
|
C17CCOCC1.[C@H]27C3.C6CCO.C4C5.CO2.N34.S56
| 0.188235
| 0.004709
| 0.008197
| 0.506551
| 0.003755
| 0.033576
| 0
| 0
| 0
| 0
| 0.1
| 0.043611
| 0.181643
| 0.029471
| 0.006826
| 0.004095
| 0.343233
| 0.000033
| 0.053846
| 0.069767
| 0
| 0.000094
| -5.6
| -4.4
| -5.6
| -5.6
| -5.6
| 0.586417
|
CCC[C@@H](O)CCNC(=S)NCCc1ccc2c(c1)OCCO2
|
CCC[C@@H]O)CCNC=S)NCCcccccc6)OCCO6
|
[C][C][C][C@@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=S][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
|
c15ccc2c(c1)OCCO2.CCC[C@@H](O)CC3.N3C(=S)N4.C4C5
| 0.311111
| 0.125935
| 0.07874
| 0.546663
| 0.005964
| 0.160898
| 0
| 0
| 0
| 0
| 0.049417
| 0.109555
| 0.272251
| 0.10814
| 0.124113
| 0.021392
| 0.403846
| 0.007616
| 0.10219
| 0.125926
| 0
| 0.001925
| -6.8
| -5.2
| -5
| -6.6
| -7.3
| 0.630502
|
CN(C)CCN1CCN(C(=O)C2=NN(C)C(=O)CC2)CC1
|
CNC)CCNCCNC=O)C=NNC)C=O)CC6)))))))CC6
|
[C][N][Branch1][C][C][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][C][Ring1][S]
|
C3(=O)C1=NN(C)C(=O)CC1.N15CCN3CC1.CN4C.C4C5
| 0.112281
| 0.10957
| 0.057377
| 0.50942
| 0.011676
| 0.104871
| 0.01
| 0
| 0
| 0
| 0.09245
| 0.105454
| 0.14262
| 0.083026
| 0.006644
| 0.000255
| 0.347568
| 0
| 0.243478
| 0.099237
| 0
| 0.002192
| -6.8
| -6
| -7
| -7.4
| -6
| 0.688093
|
Cc1nc(N[C@@H](CCO)c2ccc(N)cc2)ccc1F
|
CcncN[C@@H]CCO)))ccccN)cc6))))))))ccc6F
|
[C][C][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][F]
|
Cc1nc4ccc1F.c15ccc(N)cc1.[C@@H]35CCO.N34
| 0.289157
| 0.136042
| 0.209524
| 0.54856
| 0.002921
| 0.309635
| 0.08
| 0
| 0.000213
| 0.02
| 0.029691
| 0.094187
| 0.215738
| 0.174852
| 0.241523
| 0.052798
| 0.406714
| 0.077118
| 0.146341
| 0.145161
| 0
| 0.146887
| -7.5
| -7
| -7.5
| -7.3
| -8.5
| 0.733573
|
CCC[C@@H]1C[C@@H](C(=O)NCCc2cccc(F)c2F)CCO1
|
CCC[C@@H]C[C@@H]C=O)NCCcccccF)c6F)))))))))))CCO6
|
[C][C][C][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][O][Ring2][Ring1][Ring1]
|
c17cccc(F)c1F.[C@@H]16C[C@@H]5CCO1.CCC6.C35=O.C4C7.N34
| 0.287879
| 0.146383
| 0.099174
| 0.525141
| 0.007932
| 0.006675
| 0.01
| 0
| 0
| 0
| 0.096386
| 0.103887
| 0.244898
| 0.003233
| 0.140832
| 0.040229
| 0.371324
| 0.000001
| 0.122137
| 0.121212
| 0
| 0.034442
| -7.9
| -6.8
| -8
| -7.4
| -9.1
| 0.87582
|
COC(=O)CCN(Cc1ccc(OC(C)C)cc1)C[C@H]1CCCO1
|
COC=O)CCNCccccOCC)C)))cc6)))))))C[C@H]CCCO5
|
[C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C@H1][C][C][C][O][Ring1][Branch1]
|
c19ccc4cc1.C2(=O)CC5.[C@H]18CCCO1.N567.C3(C)C.CO2.C69.O34.C78
| 0.286738
| 0.159731
| 0.094488
| 0.517662
| 0.002642
| 0.032716
| 0.01
| 0
| 0
| 0.01
| 0.121252
| 0.099113
| 0.290557
| 0.014818
| 0.141889
| 0.048769
| 0.360023
| 0.000001
| 0.150376
| 0.212598
| 0
| 0.000031
| -6.9
| -5.7
| -7
| -7.1
| -7.2
| 0.649336
|
C[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3CCN2C(=O)CNC2=O)CCNC1=O
|
C[C@]C=O)NC[C@@H]C[C@H]5CN5CCNC=O)CNC5=O))))))))))))))))CCNC5=O
|
[C][C@][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][C][N][C][Ring2][Ring1][#Branch1][=O]
|
N14C[C@@H]2C[C@H]1CN25.C[C@]16CCNC1=O.N17C(=O)CNC1=O.C46=O.C5C7
| 0.099688
| 0.10968
| 0.052239
| 0.507228
| 0.003113
| 0.544692
| 0.09
| 0
| 0
| 0.01
| 0.097524
| 0.098003
| 0.177584
| 0.625652
| 0.006782
| 0.000054
| 0.344255
| 0
| 0.107143
| 0.122302
| 0
| 0.010234
| -8.5
| -7.3
| -8.3
| -7.9
| -7.2
| 0.467692
|
O=C1N[C@H](CO)C(=O)N1C[C@H]1CN2CCC[C@@H]2CO1
|
O=CN[C@H]CO))C=O)N5C[C@H]CNCCC[C@@H]5CO9
|
[O][=C][N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Ring1][Branch2][C][C@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2]
|
[C@H]15CN2CCC[C@@H]2CO1.O=C1N[C@H]4C(=O)N13.C4O.C35
| 0.133333
| 0.255031
| 0.041667
| 0.511049
| 0.004365
| 0.467937
| 0.02
| 0
| 0.000274
| 0.01
| 0.106667
| 0.094187
| 0.148148
| 0.43729
| 0.007017
| 0.000121
| 0.35003
| 0
| 0.103175
| 0.111111
| 0
| 0.010825
| -6.8
| -5.5
| -7.2
| -6.8
| -6.9
| 0.626481
|
CCCOC1CCN([C@@H](C)Cc2ccc(C(=O)OC)cc2)CC1
|
CCCOCCCN[C@@H]C)CccccC=O)OC)))cc6))))))))CC6
|
[C][C][C][O][C][C][C][N][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1]
|
C15CCN6CC1.c18ccc7cc1.[C@H]6(C)C8.CCC4.C37=O.O45.O3C
| 0.314607
| 0.174166
| 0.105691
| 0.517207
| 0.092933
| 0.007852
| 0
| 0
| 0
| 0
| 0.125608
| 0.119173
| 0.31846
| 0.003404
| 0.161609
| 0.046277
| 0.359335
| 0
| 0.181102
| 0.179688
| 0
| 0.00005
| -7.7
| -5.8
| -5.6
| -6.8
| -7.5
| 0.72297
|
CCn1ncc(C(=O)N[C@H]2[C@@H]3CN(C[C@@H]4CCOC4)C[C@@H]32)n1
|
CCnnccC=O)N[C@H][C@@H]CNC[C@@H]CCOC5))))))C[C@@H]56))))))))n5
|
[C][C][N][N][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C@@H1][Ring1][O][Ring1][N][=N][Ring2][Ring1][Ring2]
|
[C@@H]17[C@H]2CN6C[C@@H]12.n19ncc8n1.[C@@H]1%10CCOC1.C58=O.CC9.N57.C6%10
| 0.13468
| 0.101641
| 0.054688
| 0.521572
| 0.013258
| 0.313116
| 0.01
| 0
| 0
| 0.03
| 0.094118
| 0.07873
| 0.182421
| 0.258554
| 0.144294
| 0.001154
| 0.365932
| 0
| 0.095588
| 0.071429
| 0
| 0.016667
| -7.4
| -6.6
| -7.9
| -6.8
| -7.3
| 0.828538
|
Cc1ccc(NC(=O)C(=O)NCCCc2ccccc2)cc1F
|
CccccNC=O)C=O)NCCCcccccc6)))))))))))))cc6F
|
[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][F]
|
Cc1ccc6cc1F.c17ccccc1.C3(=O)C4=O.C5CC7.N36.N45
| 0.26087
| 0.170052
| 0.192982
| 0.519253
| 0.000033
| 0.105795
| 0
| 0
| 0.000001
| 0.02
| 0.018828
| 0.114347
| 0.174757
| 0.056209
| 0.296648
| 0.054461
| 0.362426
| 0.005925
| 0.2
| 0.143939
| 0
| 0.321129
| -8.7
| -7
| -8.9
| -8.1
| -8.8
| 0.658433
|
CN(C)C(=O)CN1CC2(CCCN(C(=O)[C@@H]3CCCC[C@H]3O)C2)C1
|
CNC)C=O)CNCCCCCNC=O)[C@@H]CCCC[C@H]6O))))))))C6)))))C4
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][Ring1][#C][C][Ring2][Ring1][C]
|
N16CC2(CCCN5C2)C1.[C@@H]17CCCC[C@H]1O.C4(=O)C6.CN4C.C57=O
| 0.146667
| 0.274204
| 0.030075
| 0.509479
| 0.006281
| 0.191828
| 0.02
| 0
| 0
| 0.01
| 0.130419
| 0.059861
| 0.204424
| 0.119766
| 0.008441
| 0.002578
| 0.347657
| 0
| 0.118519
| 0.078014
| 0
| 0.000001
| -7.9
| -6.1
| -6.5
| -7.1
| -7
| 0.816862
|
Cc1cc2cc(NC(=O)c3ccnc(C4CC4)n3)ccc2n(C)c1=O
|
CcccccNC=O)cccncCCC3)))n6))))))))ccc6nC)c%10=O
|
[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O]
|
Cc1cc2cc6ccc2n(C)c1=O.c17ccnc8n1.C57=O.C18CC1.N56
| 0.215488
| 0.145989
| 0.184874
| 0.555082
| 0.00094
| 0.44212
| 0.03
| 0
| 0
| 0.01
| 0.087228
| 0.145286
| 0.118457
| 0.277759
| 0.117239
| 0.060229
| 0.416569
| 0.041904
| 0.183206
| 0.172932
| 0
| 0.420368
| -9.3
| -7.2
| -9.6
| -8.4
| -8.4
| 0.798851
|
Cc1cccnc1CNC(=O)c1ccccc1OC[C@H]1CCCO1
|
Cccccnc6CNC=O)cccccc6OC[C@H]CCCO5
|
[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][C][C][C][O][Ring1][Branch1]
|
Cc1cccnc18.c16ccccc14.[C@H]17CCCO1.C26=O.C58.N25.O34.C37
| 0.263889
| 0.430678
| 0.146341
| 0.534052
| 0.000708
| 0.140717
| 0.01
| 0
| 0
| 0.01
| 0.075311
| 0.128757
| 0.23676
| 0.070604
| 0.332018
| 0.056514
| 0.38479
| 0.002167
| 0.192308
| 0.164179
| 0
| 0.085949
| -7.8
| -7.3
| -6.9
| -7.8
| -8.9
| 0.88657
|
C[C@H](OC1CCCCC1)C(=O)NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12
|
C[C@H]OCCCCCC6)))))))C=O)NC[C@@H][C@H]CC[C@@H]C5)[C@@H]76
|
[C][C@H1][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][Branch2][Ring1][#Branch1]
|
C17[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12.C16CCCCC1.C[C@H]5C4=O.O56.N47
| 0.112281
| 0.079339
| 0.015748
| 0.502443
| 0.001933
| 0.005005
| 0
| 0
| 0
| 0.01
| 0.118322
| 0.039551
| 0.176623
| 0.003303
| 0.008757
| 0.023924
| 0.337025
| 0.000001
| 0.043796
| 0.043478
| 0
| 0.000528
| 10,000
| 10,000
| 10,000
| 10,000
| 10,000
| 0.857821
|
CCCC[C@H](C)N(C)C(=O)Cc1csc(-c2nc[nH]n2)n1
|
CCCC[C@H]C)NC)C=O)Cccsc-cnc[nH]n5)))))n5
|
[C][C][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][Ring1][#Branch2]
|
CCCC[C@@H]4C.c15csc6n1.c16nc[nH]n1.C3(=O)C5.N34C
| 0.27907
| 0.139045
| 0.065574
| 0.532569
| 0.003836
| 0.332332
| 0.03
| 0
| 0.000001
| 0.01
| 0.060241
| 0.069778
| 0.16
| 0.237032
| 0.347404
| 0.040474
| 0.382549
| 0.081225
| 0.107692
| 0.098485
| 0
| 0.03811
| -7.2
| -6.1
| -7.2
| -6.9
| -6.5
| 0.852565
|
Cc1cc(C(=O)N[C@H]2C[C@@H](CNC(=O)C3CC3)C2)cc(C)n1
|
CcccC=O)N[C@H]C[C@@H]CNC=O)CCC3))))))C4))))))ccC)n6
|
[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][=C][C][Branch1][C][C][=N][Ring2][Ring1][Branch1]
|
Cc1cc9cc(C)n1.[C@H]17C[C@@H]%10C1.C49=O.C58=O.C18CC1.N47.C6%10.N56
| 0.222222
| 0.363636
| 0.091667
| 0.519782
| 0.001982
| 0.293382
| 0.02
| 0
| 0
| 0
| 0.125958
| 0.090483
| 0.172901
| 0.223797
| 0.156156
| 0.016878
| 0.363227
| 0.057881
| 0.115385
| 0.114504
| 0
| 0.03775
| -8
| -6.7
| -7.9
| -7.1
| -8.3
| 0.869878
|
Cc1cn2nnc(C(=O)NCC3(C)OCCO3)c2c(O)n1
|
CccnnncC=O)NCCC)OCCO5))))))))c5cO)n9
|
[C][C][=C][N][N][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1][=C][Ring1][#C][C][Branch1][C][O][=N][Ring2][Ring1][Ring2]
|
Cc1cn2nnc6c2c(O)n1.C17(C)OCCO1.C46=O.N45.C57
| 0.224719
| 0.311086
| 0.083333
| 0.53395
| 0.000963
| 0.449826
| 0.09
| 0
| 0.010274
| 0.02
| 0.077615
| 0.080561
| 0.13141
| 0.681595
| 0.304034
| 0.000621
| 0.384635
| 0
| 0.090909
| 0.132813
| 0
| 0.012361
| -7.7
| -7
| -5.6
| -7.6
| -7.3
| 0.793911
|
CC(C)CCN1CCC(NCc2nn(C)cc2Cl)CC1
|
CCC)CCNCCCNCcnnC)cc5Cl))))))))CC6
|
[C][C][Branch1][C][C][C][C][N][C][C][C][Branch1][=C][N][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][#C]
|
N13CCC5CC1.c16nn(C)cc1Cl.CC(C)CC3.N45.C46
| 0.214559
| 0.121084
| 0.058333
| 0.522491
| 0.268621
| 0.002374
| 0.01
| 0
| 0
| 0
| 0.139522
| 0.093259
| 0.195652
| 0.001724
| 0.149496
| 0.018021
| 0.36732
| 0
| 0.165289
| 0.083969
| 0
| 0.0004
| -6.7
| -5.9
| -6.8
| -6.5
| -7.1
| 0.876403
|
COC1CC(C(=O)NCC2(O)CN(C(=O)Cc3cscn3)C2)C1
|
COCCCC=O)NCCO)CNC=O)Cccscn5)))))))C4)))))))C4
|
[C][O][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][=N][C][Ring2][Ring1][Branch1]
|
C1%10(O)CN5C1.C16CC8C1.c19cscn1.C5(=O)C9.C48=O.CO6.N47.C7%10
| 0.215054
| 0.34641
| 0.063492
| 0.518735
| 0.000729
| 0.519005
| 0.03
| 0
| 0
| 0.08
| 0.095238
| 0.076447
| 0.198859
| 0.64369
| 0.154088
| 0.000905
| 0.361644
| 0
| 0.104478
| 0.11194
| 0
| 0.045291
| -7.1
| -5.9
| -7.2
| -6.6
| -7.3
| 0.748877
|
CCNC(=O)NC(=O)CN1CC(NC(=O)C2(CN(C)C)CC2)C1
|
CCNC=O)NC=O)CNCCNC=O)CCNC)C)))CC3)))))C4
|
[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=C]
|
N19CC%11C1.C6(=O)C9.C1%124CC1.C35=O.C7%12=O.N%10(C)C.CC8.N38.N56.N7%11.C%104
| 0.108844
| 0.123611
| 0.03125
| 0.510377
| 0.014773
| 0.468234
| 0
| 0
| 0
| 0
| 0.102675
| 0.06314
| 0.12178
| 0.630952
| 0.008413
| 0.000192
| 0.349014
| 0
| 0.123077
| 0.088889
| 0
| 0.000238
| -7.2
| -5.4
| -6.8
| -6.9
| -6.2
| 0.556706
|
Cc1cc(F)c(CN2CCC[C@@H](C(=O)O)C2)c(Cl)c1
|
CcccF)cCNCCC[C@@H]C=O)O))C6)))))))cCl)c6
|
[C][C][=C][C][Branch1][C][F][=C][Branch1][P][C][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][C]
|
Cc1cc(F)c5c(Cl)c1.N13CCC[C@@H]4C1.C4(=O)O.C35
| 0.283333
| 0.138429
| 0.118182
| 0.517018
| 0.00866
| 0.009396
| 0.04
| 0
| 0.002292
| 0.01
| 0.101816
| 0.092962
| 0.248588
| 0.004581
| 0.142257
| 0.042612
| 0.359049
| 0.000006
| 0.141667
| 0.112903
| 0
| 0.060675
| -7.7
| -6.4
| -8.1
| -8
| -7.7
| 0.927692
|
COC(=O)[C@H]1C[C@H](NC(=O)N2CCO[C@@H]3CCC[C@@H]32)C1
|
COC=O)[C@H]C[C@H]NC=O)NCCO[C@@H]CCC[C@@H]59)))))))))))C4
|
[C][O][C][=Branch1][C][=O][C@H1][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2][C][Ring1][S]
|
N16CCO[C@@H]2CCC[C@@H]21.[C@H]18C[C@H]7C1.C48=O.C56=O.CO4.N57
| 0.099291
| 0.300273
| 0.03252
| 0.504851
| 0.000644
| 0.221929
| 0
| 0
| 0
| 0
| 0.109388
| 0.057807
| 0.188482
| 0.1736
| 0.008841
| 0.004597
| 0.340664
| 0.001366
| 0.068182
| 0.059701
| 0
| 0.013107
| -7.2
| -6.6
| -7.6
| -6.6
| -7
| 0.764161
|
CCCC1(C(=O)N2CC[C@@H]3CN(C(=O)CC)[C@@H]3C2)CCC1
|
CCCCC=O)NCC[C@@H]CNC=O)CC)))[C@@H]4C8)))))))))CCC4
|
[C][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][Branch2][C][Ring1][N][C][C][C][Ring2][Ring1][C]
|
N14CC[C@@H]2CN5[C@@H]2C1.C167CCC1.C5(=O)CC.CCC7.C46=O
| 0.12766
| 0.326431
| 0.032
| 0.503005
| 0.003153
| 0.009449
| 0.02
| 0
| 0
| 0.01
| 0.11468
| 0.077382
| 0.22449
| 0.005431
| 0.009202
| 0.017709
| 0.337874
| 0.000006
| 0.1
| 0.082707
| 0
| 0.000218
| -6.9
| -6.1
| -7.2
| -6.6
| -7.7
| 0.798222
|
COC[C@@]1(CO)CCN(C(=O)c2sc(C)nc2-c2ccccc2)C1
|
COC[C@@]CO))CCNC=O)cscC)nc5-cccccc6))))))))))))C5
|
[C][O][C][C@@][Branch1][Ring1][C][O][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
|
[C@]167CCN3C1.c15sc(C)nc18.c18ccccc1.C35=O.CO4.C46.C7O
| 0.269504
| 0.445362
| 0.139344
| 0.523877
| 0.000169
| 0.172647
| 0.03
| 0
| 0
| 0.03
| 0.082117
| 0.12318
| 0.187135
| 0.09764
| 0.321208
| 0.04305
| 0.369414
| 0.011254
| 0.204724
| 0.184615
| 0
| 0.080319
| -7.8
| -6
| -7.7
| -7.7
| -8
| 0.903827
|
COCC(=O)N(C)C[C@H]1CCCN1C(=O)CNC(=O)OC
|
COCC=O)NC)C[C@H]CCCN5C=O)CNC=O)OC
|
[C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C]
|
[C@H]19CCCN14.C6C3=O.C4(=O)C8.N37C.C25=O.CO6.C79.N58.O2C
| 0.113475
| 0.006982
| 0.032258
| 0.505258
| 0.001124
| 0.479555
| 0
| 0
| 0
| 0.01
| 0.10949
| 0.064251
| 0.205128
| 0.528891
| 0.008799
| 0.000502
| 0.341279
| 0
| 0.109375
| 0.083333
| 0
| 0.004124
| -6.5
| -5.5
| -4.4
| -6.4
| -5.6
| 0.710179
|
C=C(Cl)CN[C@@H](CNC(=O)Cn1ccc(=O)n(C)c1=O)C(C)C
|
C=CCl)CN[C@@H]CNC=O)Cnccc=O)nC)c6=O)))))))))))CC)C
|
[C][=C][Branch1][C][Cl][C][N][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][Branch1][C][C][C]
|
n16ccc(=O)n(C)c1=O.[C@H]4(C5)C(C)C.C=C(Cl)C3.C2(=O)C6.N34.N25
| 0.254682
| 0.006865
| 0.073171
| 0.523307
| 0.001931
| 0.455109
| 0.02
| 0
| 0
| 0.01
| 0.071429
| 0.089719
| 0.146789
| 0.539262
| 0.141443
| 0.001247
| 0.368553
| 0
| 0.114504
| 0.105263
| 0
| 0.015952
| -7.3
| -6.7
| -7.1
| -7.4
| -6.7
| 0.697752
|
CC(=O)NCC(=O)NC[C@@H]1COCCN1C(=O)CC1CC1
|
CC=O)NCC=O)NC[C@@H]COCCN6C=O)CCCC3
|
[C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1]
|
[C@@H]17COCCN14.C5C3=O.C4(=O)C8.CC2=O.C18CC1.N25.N36.C67
| 0.112281
| 0.10957
| 0.032
| 0.511123
| 0.001149
| 0.496591
| 0.01
| 0
| 0
| 0
| 0.094132
| 0.066097
| 0.173768
| 0.512744
| 0.008757
| 0.000356
| 0.350142
| 0
| 0.083333
| 0.066667
| 0
| 0.008511
| -7.1
| -6.1
| -7.7
| -7
| -7
| 0.67621
|
CCC[C@@H]1CCCC[C@@H]1NCc1cncc(C(=O)OC)c1
|
CCC[C@@H]CCCC[C@@H]6NCccnccC=O)OC)))c6
|
[C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][C][=C][N][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
|
[C@@H]16CCCC[C@@H]14.c17cncc5c1.CCC6.C25=O.N34.C37.O2C
| 0.294574
| 0.152099
| 0.07377
| 0.520601
| 0.003481
| 0.047889
| 0.09
| 0
| 0
| 0
| 0.1125
| 0.094024
| 0.334252
| 0.017982
| 0.174229
| 0.06844
| 0.364464
| 0.000004
| 0.115385
| 0.114504
| 0
| 0.003195
| -6.3
| -6.8
| -7.7
| -6.9
| -8.1
| 0.816602
|
NC(=O)CN[C@H]1C[C@H](NC(=O)[C@H]2CC[C@@H](F)C2)C1
|
NC=O)CN[C@H]C[C@H]NC=O)[C@H]CC[C@@H]F)C5)))))))C4
|
[N][C][=Branch1][C][=O][C][N][C@H1][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1][C][Ring1][=N]
|
[C@H]17CC[C@@H](F)C1.[C@H]15C[C@H]6C1.NC(=O)C4.C37=O.N45.N36
| 0.15873
| 0.102031
| 0.034483
| 0.509389
| 0.001684
| 0.406949
| 0.07
| 0
| 0.000129
| 0
| 0.104257
| 0.042686
| 0.101726
| 0.452792
| 0.007944
| 0.00098
| 0.347522
| 0
| 0.055118
| 0.046512
| 0
| 0.009376
| -6.9
| -6.9
| -7.4
| -7.5
| -7.3
| 0.639976
|
CC[C@H](C)[C@@H](NC(=O)CCc1ccc(O)cc1)C(=O)OC
|
CC[C@H]C)[C@@H]NC=O)CCccccO)cc6))))))))))C=O)OC
|
[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C]
|
CC[C@H](C)[C@@H]4C2=O.c15ccc(O)cc1.C3(=O)CC5.N34.O2C
| 0.410256
| 0.008555
| 0.113043
| 0.509942
| 0.002518
| 0.365623
| 0.01
| 0
| 0
| 0
| 0.068041
| 0.092992
| 0.216495
| 0.295418
| 0.15831
| 0.025072
| 0.348357
| 0.067044
| 0.136
| 0.191667
| 0
| 0.024528
| -7
| -6.7
| -7.2
| -7.5
| -7.5
| 0.75424
|
COc1ccccc1C(=O)N[C@H]1CC[C@@H](C)N(CC(C)C)C1
|
COcccccc6C=O)N[C@H]CC[C@@H]C)NCCC)C)))C6
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][O]
|
[C@H]15CC[C@@H](C)N4C1.c13ccccc16.C4C(C)C.C26=O.CO3.N25
| 0.329412
| 0.160209
| 0.090909
| 0.51198
| 0.345683
| 0.011727
| 0
| 0
| 0
| 0
| 0.151744
| 0.115702
| 0.277496
| 0.006566
| 0.150849
| 0.035781
| 0.351437
| 0.000001
| 0.168
| 0.139535
| 0
| 0.000296
| -8
| -7
| -5.5
| -7.6
| -7.2
| 0.909158
|
CC(=O)NC(C)(C)C(=O)N[C@@H]1CC[C@H](CNc2nccc(C)n2)C1
|
CC=O)NCC)C)C=O)N[C@@H]CC[C@H]CNcncccC)n6))))))))C5
|
[C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=C][C][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][=C]
|
c17nccc(C)n1.C5(C)(C)C4=O.[C@@H]18CC[C@H]9C1.CC3=O.N35.N48.C69.N67
| 0.241135
| 0.135128
| 0.087302
| 0.517735
| 0.001344
| 0.519249
| 0.18
| 0
| 0
| 0.06
| 0.124122
| 0.085698
| 0.175926
| 0.684454
| 0.147619
| 0.012574
| 0.360132
| 0.000693
| 0.10219
| 0.117647
| 0
| 0.0005
| -9
| -6.9
| -6
| -7.9
| -9
| 0.731103
|
O=C(CC1CS(=O)(=O)C1)N[C@H]1C[C@@H](NCc2cccc(F)c2)C1
|
O=CCCCS=O)=O)C4)))))N[C@H]C[C@@H]NCcccccF)c6))))))))C4
|
[O][=C][Branch1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][N][C@H1][C][C@@H1][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N]
|
c18cccc(F)c1.C17CS(=O)(=O)C1.[C@H]15C[C@@H]6C1.O=C3C7.N35.N46.C48
| 0.30303
| 0.359211
| 0.098361
| 0.274664
| 0.001334
| 0.36766
| 0
| 0
| 0
| 0
| 0.075799
| 0.098272
| 0.166667
| 0.329807
| 0.135464
| 0.006766
| 0.370603
| 0.00679
| 0.138462
| 0.120301
| 0
| 0.084402
| -8.6
| -6.5
| -7.6
| -7.9
| -7.8
| 0.810019
|
C=C[C@H](COC)NC(=O)C(=O)N1CC(OCC(F)F)C1
|
C=C[C@H]COC)))NC=O)C=O)NCCOCCF)F))))C4
|
[C][=C][C@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][C][Ring1][=Branch2]
|
C=C[C@@H]7C4.C2(=O)C3=O.N13CC6C1.C5C(F)F.O4C.N27.O56
| 0.102564
| 0.006105
| 0.050847
| 0.505181
| 0.001546
| 0.188781
| 0.01
| 0
| 0.001083
| 0
| 0.064935
| 0.047529
| 0.127148
| 0.179838
| 0.007301
| 0.000682
| 0.341162
| 0
| 0.069767
| 0.069231
| 0
| 0.013222
| -5.9
| -5.1
| -6.4
| -5.9
| -6.3
| 0.520935
|
C[C@@H]1COCCN1CCNC(=O)N1CC(=O)N[C@@H](C)C1
|
C[C@@H]COCCN6CCNC=O)NCC=O)N[C@@H]C)C6
|
[C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Ring1][Branch2]
|
N13CC(=O)N[C@@H](C)C1.C[C@@H]1COCCN14.C4C5.C23=O.N25
| 0.130435
| 0.110464
| 0.040984
| 0.504861
| 0.002799
| 0.304762
| 0.04
| 0
| 0
| 0.03
| 0.110921
| 0.093048
| 0.16882
| 0.281517
| 0.0072
| 0.000294
| 0.34068
| 0
| 0.119048
| 0.100775
| 0
| 0.003069
| -7.2
| -6.4
| -7.5
| -7
| -6.8
| 0.714126
|
COCCN1C[C@@H](C(=O)NCCNS(=O)(=O)N(C)C)CC1=O
|
COCCNC[C@@H]C=O)NCCNS=O)=O)NC)C))))))))CC5=O
|
[C][O][C][C][N][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][P][=O]
|
N17C[C@@H]6CC1=O.N5S(=O)(=O)N(C)C.C3C7.C26=O.C4C5.CO3.N24
| 0.126316
| 0.006688
| 0.065574
| 0.506361
| 0.001109
| 0.442346
| 0.01
| 0
| 0
| 0
| 0.096855
| 0.083019
| 0.145278
| 0.62763
| 0.007104
| 0.000023
| 0.342946
| 0
| 0.152
| 0.098485
| 0
| 0.000924
| -6.3
| -5.3
| -6.6
| -6.7
| -6.6
| 0.473288
|
CC(C)[C@H](CCO)NC(=O)N[C@H]1CCO[C@H](C(C)C)C1
|
CCC)[C@H]CCO)))NC=O)N[C@H]CCO[C@H]CC)C))C6
|
[C][C][Branch1][C][C][C@H1][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C@H1][C][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2]
|
CC(C)[C@@H]4CCO.[C@H]15CCO[C@H]6C1.C23=O.C6(C)C.N24.N35
| 0.183908
| 0.004975
| 0.01626
| 0.508922
| 0.001748
| 0.240776
| 0.02
| 0
| 0
| 0
| 0.163793
| 0.053241
| 0.184028
| 0.184613
| 0.00823
| 0.018086
| 0.346815
| 0.001824
| 0.069231
| 0.09375
| 0
| 0.000007
| -6.8
| -5.8
| -6.9
| -6.1
| -6.3
| 0.698157
|
Cn1cc(C(=O)N[C@]2(C)CCN(C(=O)C[C@H]3CCNC3=O)C2)nn1
|
CnccC=O)N[C@]C)CCNC=O)C[C@H]CCNC5=O))))))))C5)))))))nn5
|
[C][N][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@H1][C][C][N][C][Ring1][Branch1][=O][C][Ring1][#C][N][=N][Ring2][Ring1][#Branch1]
|
[C@@]16(C)CCN5C1.Cn1cc7nn1.[C@H]18CCNC1=O.C5(=O)C8.C47=O.N46
| 0.130719
| 0.328165
| 0.061538
| 0.523384
| 0.001285
| 0.509941
| 0.06
| 0
| 0
| 0
| 0.110991
| 0.100844
| 0.157037
| 0.663887
| 0.146997
| 0.000239
| 0.368669
| 0
| 0.117647
| 0.125
| 0
| 0.018065
| -8.5
| -6.7
| -8.7
| -7.5
| -8.5
| 0.738685
|
CC1=C(C(=O)NCC(=O)O)[C@H](C)n2nnnc2N1C
|
CC=CC=O)NCC=O)O)))))[C@H]C)nnnnc5N9C
|
[C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][N][Ring1][P][C]
|
CC1=C(C3=O)[C@H](C)n2nnnc2N1C.C4C(=O)O.N34
| 0.155039
| 0.139045
| 0.079646
| 0.51432
| 0.002704
| 0.383368
| 0.01
| 0.000015
| 0.046771
| 0
| 0.081081
| 0.07259
| 0.077246
| 0.655997
| 0.13774
| 0.000239
| 0.354973
| 0
| 0.096774
| 0.096
| 0
| 0.001028
| -7.4
| -5.9
| -7.6
| -7.2
| -7.3
| 0.732741
|
COc1ccc(CN(C)C(=O)Nc2ccnc3cc(C)nn23)cc1
|
COccccCNC)C=O)NcccncccC)nn95)))))))))))))cc6
|
[C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
|
c18ccnc2cc(C)nn12.c16ccc9cc1.N47C.C45=O.CO6.C79.N58
| 0.252632
| 0.411527
| 0.208696
| 0.557034
| 0.000132
| 0.297601
| 0
| 0
| 0.000001
| 0.01
| 0.041647
| 0.116117
| 0.134209
| 0.200855
| 0.102426
| 0.051046
| 0.419518
| 0.053009
| 0.195313
| 0.203125
| 0
| 0.281741
| -8.4
| -7.3
| -8.4
| -8.3
| -8.5
| 0.80039
|
CCc1nnc(CN[C@@H]2C[C@@H](C)N(C(=O)c3cccc(F)c3)C2)n1C
|
CCcnncCN[C@@H]C[C@@H]C)NC=O)cccccF)c6)))))))C5)))))))n5C
|
[C][C][C][=N][N][=C][Branch2][Ring1][=C][C][N][C@@H1][C][C@@H1][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C][N][Ring2][Ring1][=Branch1][C]
|
c18nnc9n1C.[C@@H]16C[C@@H](C)N4C1.c17cccc(F)c1.C47=O.CC8.C59.N56
| 0.315412
| 0.408248
| 0.128
| 0.533593
| 0.004243
| 0.160115
| 0.02
| 0
| 0
| 0
| 0.093761
| 0.127196
| 0.228743
| 0.118075
| 0.357771
| 0.02057
| 0.384097
| 0.020505
| 0.174242
| 0.138686
| 0
| 0.013017
| -8.7
| -7.2
| -6.5
| -8
| -8
| 0.899127
|
CCc1ccc(C(=O)N2C[C@H]3CCC[C@@H](C2)N3C(=O)CC(N)=O)s1
|
CCccccC=O)NC[C@H]CCC[C@@H]C8)N6C=O)CCN)=O)))))))))))))s5
|
[C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][S][Ring2][Ring1][=Branch1]
|
N14C[C@H]2CCC[C@@H](C1)N25.c17ccc6s1.C5(=O)CC(N)=O.C46=O.CC7
| 0.190476
| 0.377964
| 0.086614
| 0.515629
| 0.000963
| 0.531911
| 0.01
| 0
| 0
| 0
| 0.090909
| 0.098786
| 0.23908
| 0.473235
| 0.173036
| 0.012256
| 0.356951
| 0.017859
| 0.134328
| 0.108696
| 0
| 0.027131
| -7.9
| -7.1
| -8.8
| -7.7
| -7.4
| 0.833931
|
O=C(NC[C@H]1CCC=CO1)c1ccn(CCc2ccccc2)n1
|
O=CNC[C@H]CCC=CO6))))))))cccnCCcccccc6))))))))n5
|
[O][=C][Branch1][O][N][C][C@H1][C][C][C][=C][O][Ring1][=Branch1][C][C][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N]
|
[C@H]17CCC=CO1.c15ccn6n1.c18ccccc1.O=C35.C6C8.N34.C47
| 0.252632
| 0.388322
| 0.14876
| 0.519511
| 0.001534
| 0.082892
| 0.02
| 0
| 0
| 0
| 0.053253
| 0.108377
| 0.173494
| 0.049906
| 0.307389
| 0.031895
| 0.362817
| 0.007585
| 0.176923
| 0.124088
| 0
| 0.155925
| -8.3
| -6.8
| -8.6
| -8.2
| -8.9
| 0.891751
|
CC(=O)N(C)CC(=O)N1CC[C@H]1CN(C)C(=O)c1ncn(C)n1
|
CC=O)NC)CC=O)NCC[C@H]4CNC)C=O)cncnC)n5
|
[C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1]
|
c17ncn(C)n1.N13CC[C@H]18.C5C3=O.CC2=O.N25C.N46C.C47=O.C68
| 0.168421
| 0.123116
| 0.064
| 0.52149
| 0.001032
| 0.476364
| 0
| 0
| 0
| 0.02
| 0.095637
| 0.087516
| 0.153257
| 0.597722
| 0.150186
| 0.000192
| 0.365806
| 0
| 0.139535
| 0.096296
| 0
| 0.014917
| -7.5
| -5.9
| -4.9
| -7.6
| -6.6
| 0.690859
|
CCn1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(C)=O)n1
|
CCncccC=O)O[C@@H]C)C=O)Ncccccc6CC)=O)))))))))))))n5
|
[C][C][N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][=N][Ring2][Ring1][=Branch1]
|
c16ccccc18.n19ccc7n1.[C@H]5(C)C4=O.C37=O.C8(C)=O.CC9.O35.N46
| 0.311111
| 0.17342
| 0.151261
| 0.536666
| 0.000026
| 0.509412
| 0.02
| 0
| 0.000001
| 0.04
| 0.055556
| 0.115615
| 0.136827
| 0.549617
| 0.401269
| 0.03789
| 0.38874
| 0.074841
| 0.179688
| 0.125926
| 0
| 0.240913
| -7.5
| -6.7
| -7.7
| -7.7
| -7.4
| 0.648465
|
CN(CC(N)=O)C1CCN(C(=O)Cn2c(O)nnc2O)CC1
|
CNCCN)=O)))CCCNC=O)CncO)nnc5O))))))))CC6
|
[C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][O][C][C][Ring1][S]
|
C15CCN3CC1.n16c(O)nnc1O.C4C(N)=O.C3(=O)C6.CN45
| 0.172043
| 0.119115
| 0.065041
| 0.525203
| 0.010476
| 0.514998
| 0.04
| 0
| 0.000006
| 0
| 0.098765
| 0.080917
| 0.136184
| 0.688587
| 0.146826
| 0.00003
| 0.371417
| 0
| 0.132813
| 0.089552
| 0
| 0.008812
| -7.1
| -7.1
| -5.3
| -6.8
| -6.6
| 0.576867
|
C[C@@H]1CN(C(=O)c2cc(C#N)c[nH]2)CC[C@H]1NCC(N)=O
|
C[C@@H]CNC=O)cccC#N))c[nH]5))))))CC[C@H]6NCCN)=O
|
[C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][C][C@H1][Ring1][#C][N][C][C][Branch1][C][N][=O]
|
C[C@@H]1CN3CC[C@H]15.c16cc(C#N)c[nH]1.C4C(N)=O.C36=O.N45
| 0.263566
| 0.130065
| 0.084034
| 0.515235
| 0.002248
| 0.476181
| 0.03
| 0
| 0.000037
| 0.03
| 0.101266
| 0.089827
| 0.210164
| 0.665735
| 0.138429
| 0.000923
| 0.356355
| 0
| 0.108527
| 0.090909
| 0
| 0.070684
| -7.2
| -6.3
| -5
| -7.3
| -7.3
| 0.712282
|
CC(=O)Oc1ccc(CN2CC3(C[C@H]3C(=O)Nc3nnco3)C2)cc1
|
CC=O)OccccCNCCC[C@H]3C=O)Ncnnco5)))))))))C4)))))cc6
|
[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][Branch1][P][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][N][=C][O][Ring1][Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1]
|
c16ccc%10cc1.N17CC2(C[C@H]29)C1.c18nnco1.CC4=O.C59=O.O46.C7%10.N58
| 0.261168
| 0.141185
| 0.136
| 0.537715
| 0.000805
| 0.580199
| 0.03
| 0
| 0.000003
| 0
| 0.067651
| 0.111608
| 0.24821
| 0.74216
| 0.343672
| 0.014222
| 0.390325
| 0.011772
| 0.155556
| 0.207692
| 0
| 0.239565
| -9.1
| -7.5
| -8.8
| -8.4
| -8.7
| 0.648623
|
Cc1cc(F)ncc1C(=O)NC[C@H](O)Cc1cccc(Cl)c1
|
CcccF)ncc6C=O)NC[C@H]O)CcccccCl)c6
|
[C][C][=C][C][Branch1][C][F][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
|
Cc1cc(F)ncc14.c15cccc(Cl)c1.C3[C@H](O)C5.C24=O.N23
| 0.291188
| 0.155856
| 0.168142
| 0.543432
| 0.002451
| 0.149241
| 0.03
| 0
| 0.000657
| 0.01
| 0.034483
| 0.096176
| 0.194239
| 0.089585
| 0.270501
| 0.040776
| 0.398964
| 0.045872
| 0.149606
| 0.139535
| 0
| 0.250084
| -8.5
| -7
| -8.4
| -7.9
| -8.9
| 0.831488
|
CCCC[C@@H](COC)NC(=O)NCC1=CCN(C)CC1
|
CCCC[C@@H]COC)))NC=O)NCC=CCNC)CC6
|
[C][C][C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]
|
C6C1=CCN(C)CC1.CCCC[C@H]5C4.C23=O.O4C.N25.N36
| 0.114695
| 0.00653
| 0.040984
| 0.510309
| 0.004772
| 0.051764
| 0
| 0
| 0
| 0.01
| 0.096561
| 0.078788
| 0.229508
| 0.041639
| 0.007682
| 0.012039
| 0.348911
| 0.000259
| 0.119048
| 0.092308
| 0
| 0.000045
| -6.1
| -5.9
| -6.5
| -6.3
| -6.5
| 0.667379
|
COc1cnc(C(=O)N[C@@H]2CN(C(=O)c3[nH]cnc3C)C[C@H]2O)nc1
|
COccncC=O)N[C@@H]CNC=O)c[nH]cnc5C)))))))C[C@H]5O))))))))nc6
|
[C][O][C][=C][N][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][C][C@H1][Ring1][=N][O][N][=C][Ring2][Ring1][#Branch1]
|
c16cnc8nc1.[C@@H]17CN5C[C@H]1O.c19[nH]cnc1C.C48=O.C59=O.CO6.N47
| 0.2
| 0.396838
| 0.101563
| 0.530789
| 0.00275
| 0.507464
| 0.02
| 0
| 0.000007
| 0.04
| 0.087228
| 0.094282
| 0.19256
| 0.728522
| 0.357771
| 0.000268
| 0.379859
| 0
| 0.099291
| 0.138686
| 0
| 0.080561
| -8.3
| -8
| -8.3
| -7.3
| -8.4
| 0.655227
|
CON(C(=O)[C@@H]1CCN(C)[C@@H]1C)[C@@H](C)CC(=O)O
|
CONC=O)[C@@H]CCNC)[C@@H]5C)))))))[C@@H]C)CC=O)O
|
[C][O][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][O]
|
CON(C2=O)[C@@H](C)CC(=O)O.[C@@H]12CCN(C)[C@@H]1C
| 0.144578
| 0.006268
| 0.035088
| 0.507335
| 0.002891
| 0.223327
| 0.02
| 0
| 0.000003
| 0
| 0.148522
| 0.069785
| 0.155556
| 0.215868
| 0.008522
| 0.002615
| 0.344418
| 0.00009
| 0.1
| 0.099174
| 0
| 0.005274
| -6.3
| -5.1
| -6.4
| -6.1
| -5.5
| 0.73043
|
COC1CCN(c2ccc(CN3C[C@@H](CO)[C@H](CO)C3)cc2)CC1
|
COCCCNccccCNC[C@@H]CO))[C@H]CO))C5))))))cc6))))))CC6
|
[C][O][C][C][C][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][N][C][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch1]
|
C14CCN6CC1.c16ccc9cc1.N15C[C@@H]7[C@H]8C1.CO4.C59.C7O.C8O
| 0.318841
| 0.338384
| 0.12
| 0.515261
| 0.001763
| 0.087168
| 0
| 0
| 0
| 0
| 0.093495
| 0.108423
| 0.291874
| 0.063282
| 0.136766
| 0.007188
| 0.356394
| 0.000034
| 0.166667
| 0.156716
| 0
| 0.000007
| -7.5
| -6
| -5.6
| -7.1
| -8.4
| 0.822076
|
O=C(Nc1cncc(OCc2ccccc2)c1)c1cnc2ccnn2c1
|
O=CNccnccOCcccccc6))))))))c6)))))))ccncccnn5c9
|
[O][=C][Branch2][Ring1][=Branch1][N][C][=C][N][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][C][=N][C][=C][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2]
|
c17cnc2ccnn2c1.c16cncc5c1.c18ccccc1.O=C37.N36.O45.C48
| 0.17284
| 0.14618
| 0.165354
| 0.567736
| 0.003054
| 0.478941
| 0.07
| 0
| 0.000007
| 0.04
| 0
| 0.103667
| 0.082832
| 0.317982
| 0.004081
| 0.069123
| 0.43569
| 0.018717
| 0.165468
| 0.124138
| 0
| 0.332207
| -9.3
| -7.5
| -6.9
| -8.6
| -9.3
| 0.601307
|
CCc1nsc(NC[C@H]2CCCN(C(=O)[C@@H](C)C(C)(C)C)C2)n1
|
CCcnscNC[C@H]CCCNC=O)[C@@H]C)CC)C)C))))C6))))))))n5
|
[C][C][C][=N][S][C][Branch2][Ring1][=N][N][C][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][=N][Ring2][Ring1][Branch1]
|
C3(=O)[C@@H](C)C(C)(C)C.[C@H]17CCCN3C1.c16nsc5n1.CC6.N45.C47
| 0.215054
| 0.11264
| 0.055118
| 0.521363
| 0.004863
| 0.092048
| 0
| 0
| 0
| 0
| 0.121951
| 0.074735
| 0.167442
| 0.034685
| 0.15859
| 0.079289
| 0.365616
| 0.000001
| 0.112782
| 0.095588
| 0
| 0.000008
| -8.3
| -6.4
| -7.7
| -7.3
| -7.1
| 0.893385
|
O=S(=O)(Nc1noc2nccnc12)c1ccc(F)cc1F
|
O=S=O)Ncnocnccnc96))))))))))ccccF)cc6F
|
[O][=S][=Branch1][C][=O][Branch1][#C][N][C][=N][O][C][=N][C][=C][N][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F]
|
O=S3(=O)c1ccc(F)cc1F.c14noc2nccnc12.N34
| 0.173913
| 0.338754
| 0.203704
| 0.572357
| 0.00326
| 0.394115
| 0.08
| 0.016573
| 0.184981
| 0.01
| 0
| 0.109431
| 0.045147
| 0.675271
| 0.056541
| 0.014958
| 0.442673
| 0.00117
| 0.152
| 0.115385
| 0
| 0.000003
| -8.3
| -7.7
| -8.9
| -8.2
| -8.6
| 0.790113
|
C[C@@H]1C[C@@H](CCN[C@H]2[C@H]3CCO[C@H]3C23CCC3)CCO1
|
C[C@@H]C[C@@H]CCN[C@H][C@H]CCO[C@H]5C7CCC4)))))))))))))CCO6
|
[C][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][C][C][N][C@H1][C@H1][C][C][O][C@H1][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][C][C][O][Ring2][Ring1][Ring1]
|
[C@H]15[C@H]2CCO[C@H]2C12CCC2.C[C@@H]1C[C@@H]6CCO1.C6C4.N45
| 0.15942
| 0.064284
| 0.007813
| 0.504267
| 0.003457
| 0.001221
| 0.01
| 0
| 0
| 0
| 0.121066
| 0.042164
| 0.211082
| 0.000957
| 0.006892
| 0.014782
| 0.339781
| 0
| 0.051471
| 0.066667
| 0
| 0.000029
| -7.7
| -6.4
| -8.2
| -7.8
| -7.6
| 0.85812
|
CN1CC[C@H](NC[C@H](O)CNC(=O)CCOc2ccccc2)C1=O
|
CNCC[C@H]NC[C@H]O)CNC=O)CCOcccccc6)))))))))))))))C5=O
|
[C][N][C][C][C@H1][Branch2][Ring1][Branch2][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O]
|
CN1CC[C@H]8C1=O.c15ccccc1.C6[C@H](O)C7.C3(=O)CC4.N68.N37.O45
| 0.322344
| 0.163839
| 0.103175
| 0.515101
| 0.000501
| 0.570633
| 0.03
| 0
| 0
| 0.01
| 0.083614
| 0.129421
| 0.22716
| 0.665499
| 0.137325
| 0.000922
| 0.356152
| 0
| 0.176923
| 0.166667
| 0
| 0.00454
| -6.9
| -6.3
| -7.3
| -7.1
| -7.8
| 0.579039
|
Cc1cc(C(=O)N(C)[C@H]2CCN(c3cnc(C#N)cn3)C2)cnn1
|
CcccC=O)NC)[C@H]CCNccncC#N))cn6))))))C5)))))))cnn6
|
[C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][Ring1][=N][=C][N][=N][Ring2][Ring1][#Branch1]
|
c15cnc(C#N)cn1.Cc1cc7cnn1.[C@H]16CCN5C1.C47=O.N46C
| 0.219931
| 0.339683
| 0.112
| 0.543352
| 0.002567
| 0.528803
| 0.16
| 0
| 0.000014
| 0.03
| 0.089188
| 0.094809
| 0.211982
| 0.722947
| 0.293151
| 0.004954
| 0.398843
| 0.000268
| 0.141791
| 0.107914
| 0
| 0.127882
| -8
| -7.2
| -8.9
| -7.6
| -7.3
| 0.823333
|
O=C(CNC(=O)c1ccccc1)N[C@@H](C(=O)O)[C@H]1CCCOC1
|
O=CCNC=O)cccccc6)))))))))N[C@@H]C=O)O))[C@H]CCCOC6
|
[O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C][O][C][Ring1][=Branch1]
|
c16ccccc1.[C@H]17CCCOC1.[C@@H]57C(=O)O.O=C2C4.C36=O.N34.N25
| 0.26087
| 0.144587
| 0.079365
| 0.514626
| 0.000429
| 0.581037
| 0
| 0
| 0.000001
| 0.02
| 0.08046
| 0.093495
| 0.180264
| 0.713337
| 0.157205
| 0.002939
| 0.355435
| 0.000001
| 0.145038
| 0.110294
| 0
| 0.07819
| -8
| -6.7
| -8.4
| -8.1
| -7.7
| 0.704113
|
COc1cccc(C(=O)N(C)C[C@@H](O)CNC(=O)Cn2ncnn2)n1
|
COcccccC=O)NC)C[C@@H]O)CNC=O)Cnncnn5)))))))))))))n6
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][=N][Ring2][Ring1][#Branch1]
|
c15cccc8n1.C6[C@@H](O)C7.n19ncnn1.C4(=O)C9.C38=O.N36C.CO5.N47
| 0.263889
| 0.154334
| 0.101563
| 0.542195
| 0.000384
| 0.50664
| 0.04
| 0
| 0.000002
| 0.04
| 0.042105
| 0.085882
| 0.203957
| 0.721496
| 0.357771
| 0.000052
| 0.397095
| 0
| 0.131387
| 0.114286
| 0
| 0.033096
| -7.8
| -6.2
| -8
| -7.2
| -8
| 0.577125
|
CC[C@@H](C)N(CC(=O)OC)S(=O)(=O)CC1(C(=O)O)CCCCC1
|
CC[C@@H]C)NCC=O)OC))))S=O)=O)CCC=O)O))CCCCC6
|
[C][C][C@@H1][Branch1][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][=Branch2]
|
C167CCCCC1.S5(=O)(=O)C7.CC[C@H]3C.C4C2=O.N345.C6(=O)O.O2C
| 0.123711
| 0.006633
| 0.047619
| 0.505139
| 0.000669
| 0.526442
| 0.02
| 0
| 0
| 0
| 0.111111
| 0.06079
| 0.208909
| 0.576459
| 0.009071
| 0.016584
| 0.341099
| 0.000252
| 0.114504
| 0.097015
| 0
| 0.000105
| -6.5
| -5.1
| -6.8
| -6
| -5.9
| 0.668382
|
Cc1cc(C[C@H](C)NS(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)on1
|
CcccC[C@H]C)NS=O)=O)cccc-cnn[nH]n5)))))cc6))))))))))on5
|
[C][C][C][=C][Branch2][Ring1][#C][C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][O][N][=Ring2][Ring1][#Branch1]
|
S5(=O)(=O)c1ccc7cc1.Cc1cc6on1.c17nn[nH]n1.C6[C@@H]4C.N45
| 0.252632
| 0.376473
| 0.263636
| 0.553857
| 0.000306
| 0.453664
| 0.05
| 0
| 0.000374
| 0.04
| 0.043011
| 0.127377
| 0.122538
| 0.723564
| 0.090911
| 0.006685
| 0.414718
| 0
| 0.195313
| 0.157895
| 0
| 0.070687
| -9.4
| -7.1
| -8.6
| -7.7
| -8.9
| 0.681938
|
O=C(NCc1ccncc1Cl)Nc1ccc(F)cc1
|
O=CNCcccncc6Cl)))))))))NccccF)cc6
|
[O][=C][Branch1][N][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
c16ccncc1Cl.c15ccc(F)cc1.O=C23.N24.C46.N35
| 0.183908
| 0.142062
| 0.179245
| 0.539053
| 0.001285
| 0.056092
| 0.02
| 0.000442
| 0.233838
| 0.05
| 0
| 0.084003
| 0.092784
| 0.028059
| 0.204124
| 0.060878
| 0.392347
| 0.000103
| 0.139344
| 0.111111
| 0
| 0.002651
| -7.9
| -6.9
| -7.9
| -7.8
| -7.9
| 0.906424
|
CCOc1ccc2cc(C(=O)N(C)Cc3nc(=O)o[nH]3)[nH]c2c1
|
CCOccccccC=O)NC)Ccnc=O)o[nH]5))))))))[nH]c5c9
|
[C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=Branch1][C][=O][O][NH1][Ring1][=Branch1][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2]
|
c16ccc2cc8[nH]c2c1.c19nc(=O)o[nH]1.C48=O.N47C.CC5.O56.C79
| 0.243728
| 0.450988
| 0.142857
| 0.544734
| 0.001227
| 0.506041
| 0.07
| 0
| 0.000488
| 0.01
| 0.034947
| 0.143915
| 0.166667
| 0.711101
| 0.109131
| 0.014097
| 0.400931
| 0.003127
| 0.162791
| 0.198413
| 0
| 0.138982
| -8.3
| -8
| -8.7
| -7.8
| -8.3
| 0.742293
|
Cn1cccc1C(=O)NC[C@H]1CCN(C(C)(C)C)C1
|
Cncccc5C=O)NC[C@H]CCNCC)C)C))C5
|
[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2]
|
Cn1cccc15.[C@H]16CCN4C1.C4(C)(C)C.C25=O.N23.C36
| 0.263374
| 0.128357
| 0.078947
| 0.51479
| 0.019935
| 0.005043
| 0.01
| 0
| 0
| 0
| 0.124238
| 0.104329
| 0.205128
| 0.004695
| 0.131843
| 0.008182
| 0.355683
| 0.000015
| 0.151261
| 0.112903
| 0
| 0.005504
| -6.6
| -7.1
| -7.3
| -6.9
| -7.3
| 0.903787
|
Cn1nnc(C(=O)N[C@@H]2CCN(C(=O)c3nc[nH]n3)C2)n1
|
CnnncC=O)N[C@@H]CCNC=O)cnc[nH]n5))))))C5)))))))n5
|
[C][N][N][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2]
|
Cn1nnc7n1.[C@@H]16CCN5C1.c18nc[nH]n1.C47=O.C58=O.N46
| 0.140351
| 0.309839
| 0.07377
| 0.528
| 0.004241
| 0.416908
| 0.08
| 0.000001
| 0.008002
| 0.01
| 0.084497
| 0.090483
| 0.088258
| 0.645497
| 0.345916
| 0.00002
| 0.375645
| 0
| 0.098485
| 0.073529
| 0
| 0.000218
| -8.2
| -7.8
| -8
| -7.2
| -7.6
| 0.665573
|
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