SMILES
stringlengths 19
90
| Deep SMILES
stringlengths 17
95
| SELFIES
stringlengths 75
279
| SAFE
stringlengths 19
104
| Group SELFIES
stringlengths 73
282
| DBPP
float64 0
1
| RA
float64 0
0.99
| SYBA
float64 -89.22
201
| QED
float64 0.14
0.95
| SA
float64 1.5
6.28
| NP
float64 -3.66
2.11
| logP
float64 -4.52
3.94
| Weight
float64 250
350
| Rings
float64 0
7
| gsk3b_current
float64 0
0
| jnk3_current
float64 0
0.41
| drd2_current
float64 0
1
| Celecoxib
float64 0
0.4
| Troglitazone
float64 0.02
0.28
| Thiothixene
float64 0.01
0.4
| Aripiprazole
float64 0.1
0.69
| Albuterol
float64 0.08
0.7
| Mestranol
float64 0.02
0.47
| Median 1
float64 0
0.24
| Median 2
float64 0
0.23
| c7h8n2o2
float64 0
0.65
| c9h10n2o2pf2cl
float64 0
0.83
| Osimertinib
float64 0
0.8
| Fexofenadine
float64 0
0.68
| Ranolazine
float64 0
0.17
| Perindopril
float64 0
0.48
| Amlodipine
float64 0
0.55
| Sitagliptin
float64 0
0.47
| Zaleplon
float64 0
0.58
| valsartan_smarts
float64 0
0
| Deco Hop
float64 0.5
0.87
| Scaffold Hop
float64 0.07
0.51
| Penalized logP
float64 -33.39
2.7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CS(=O)(=O)[C@H]1C[C@H](NC(=O)[C@@H]2CCNC2=O)C1
|
CS=O)=O)[C@H]C[C@H]NC=O)[C@@H]CCNC5=O))))))))C4
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][Ring1][=N]
|
CS(=O)(=O)[C@H]1C[C@H]4C1.[C@@H]15CCNC1=O.C35=O.N34
|
[C][S][=Branch][=O][pop][=Branch][=O][pop][CH1][C][CH1][Branch][N][C][=Branch][=O][pop][CH1][C][C][N][C][=Branch][=O][pop][Ring1][Branch][pop][C][Ring1][S]
| 0.06048
| 0.916407
| 12.38916
| 0.624369
| 3.379268
| -0.431086
| -1.1857
| 260.315
| 2
| 0
| 0
| 0.000528
| 0.06422
| 0.082645
| 0.092437
| 0.238095
| 0.130081
| 0.120869
| 0.138462
| 0.081375
| 0.000003
| 0.030197
| 0.578684
| 0.401043
| 0.000112
| 0.007326
| 0.097454
| 0
| 0.001266
| 0
| 0.506274
| 0.342813
| -2.761854
|
CNC(=O)CN(C)[C@@H]1CCN(C(=O)c2cocn2)C1
|
CNC=O)CNC)[C@@H]CCNC=O)ccocn5))))))C5
|
[C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][Ring1][N]
|
[C@@H]16CCN4C1.c17cocn1.C3(=O)C5.N56C.C47=O.CN3
|
[C][N][C][=Branch][=O][pop][C][N][Branch][C][pop][CH1][C][C][N][Branch][C][=Branch][=O][pop][C][=C][O][C][=N][Ring1][Branch][pop][C][Ring1][#C]
| 0.018574
| 0.485082
| 51.080802
| 0.799539
| 3.235487
| -1.860685
| -0.4331
| 266.301
| 2
| 0
| 0.01
| 0.003992
| 0.068966
| 0.094488
| 0.121951
| 0.318584
| 0.203922
| 0.181159
| 0.10727
| 0.079035
| 0
| 0.0011
| 0.413302
| 0.388469
| 0.000561
| 0.141597
| 0.122626
| 0
| 0.021397
| 0
| 0.763444
| 0.353648
| -2.064649
|
O=C(N[C@H]1CCN(C(=O)CCc2cncnc2)C[C@@H]1O)c1ncc[nH]1
|
O=CN[C@H]CCNC=O)CCccncnc6)))))))))C[C@@H]6O))))))))cncc[nH]5
|
[O][=C][Branch2][Ring1][O][N][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][O][C][=N][C][=C][NH1][Ring1][Branch1]
|
[C@H]15CCN4C[C@@H]1O.c17cncnc1.C4(=O)CC7.c16ncc[nH]1.O=C36.N35
|
[O][=C][Branch][N][CH1][C][C][N][Branch][C][=Branch][=O][pop][C][C][C][=C][N][=C][N][=C][Ring1][=Branch][pop][C][CH1][Branch][O][pop][Ring2][Ring1][Ring1][pop][C][=N][C][=C][N][Ring1][Branch]
| 0.003186
| 0.855025
| 74.460569
| 0.673151
| 3.468288
| -1.009494
| -0.4759
| 344.375
| 3
| 0
| 0.07
| 0.012943
| 0.083333
| 0.112676
| 0.113475
| 0.272727
| 0.211221
| 0.205593
| 0.085352
| 0.092233
| 0
| 0
| 0.697351
| 0.587956
| 0.000603
| 0.367315
| 0.346844
| 0
| 0.075991
| 0
| 0.77605
| 0.372697
| -2.373787
|
C[C@@H](C(=O)NC(N)=O)N(C)CCN1C(=O)c2ccccc2C1=O
|
C[C@@H]C=O)NCN)=O))))NC)CCNC=O)cccccc6C9=O
|
[C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
|
N17C(=O)c2ccccc2C1=O.C[C@H]5C3=O.C4(N)=O.N56C.C6C7.N34
|
[C][CH1][Branch][C][=Branch][=O][pop][N][C][Branch][N][pop][=O][pop][N][Branch][C][pop][C][C][N][C][=Branch][=O][pop][C][=C][C][=C][C][=C][Branch][C][=Branch][=O][pop][Ring1][=N][pop][Ring1][=Branch]
| 0.683121
| 0.89001
| 60.7929
| 0.729926
| 2.664879
| -1.285983
| -0.2022
| 318.333
| 2
| 0
| 0.01
| 0.002169
| 0.127119
| 0.138462
| 0.225
| 0.394203
| 0.306513
| 0.15083
| 0.051702
| 0.115702
| 0
| 0.000038
| 0.739161
| 0.518421
| 0.000943
| 0.131163
| 0.172275
| 0
| 0.139618
| 0
| 0.760626
| 0.349391
| -1.219091
|
O=C(NCCC[C@H]1C=NNC1=O)c1ccc(C2=CCCC2)cc1
|
O=CNCCC[C@H]C=NNC5=O))))))))))ccccC=CCCC5)))))cc6
|
[O][=C][Branch1][=N][N][C][C][C][C@H1][C][=N][N][C][Ring1][Branch1][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][C][C][Ring1][Branch1][C][=C][Ring1][O]
|
c15ccc(C2=CCCC2)cc1.[C@H]16C=NNC1=O.C4CC6.O=C35.N34
|
[O][=C][Branch][N][C][C][C][CH1][C][=N][N][C][=Branch][=O][pop][Ring1][Branch][pop][C][=C][C][=C][Branch][C][=C][C][C][C][Ring1][Branch][pop][C][=C][Ring1][=C]
| 0.00205
| 0.587915
| 18.447177
| 0.792443
| 3.247556
| -0.283467
| 2.4957
| 311.385
| 3
| 0
| 0.03
| 0.003773
| 0.169492
| 0.176923
| 0.160305
| 0.349727
| 0.272401
| 0.188618
| 0.058478
| 0.121268
| 0
| 0
| 0.178041
| 0.317952
| 0.041604
| 0.118638
| 0.389872
| 0.061303
| 0.156613
| 0
| 0.76417
| 0.354746
| -0.037191
|
CC[C@H](C)C(=O)NC[C@H]1C[C@@H](NC(=O)[C@H]2CCC(=O)N2)C1
|
CC[C@H]C)C=O)NC[C@H]C[C@@H]NC=O)[C@H]CCC=O)N5)))))))C4
|
[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=N]
|
CC[C@H](C)C3=O.[C@H]17CCC(=O)N1.[C@H]18C[C@@H]6C1.C47=O.N35.C58.N46
|
[C][C][CH1][Branch][C][pop][C][=Branch][=O][pop][N][C][CH1][C][CH1][Branch][N][C][=Branch][=O][pop][CH1][C][C][C][=Branch][=O][pop][N][Ring1][=Branch][pop][C][Ring1][S]
| 0.003256
| 0.920702
| 48.643577
| 0.659385
| 3.255887
| -0.298059
| 0.3221
| 295.383
| 2
| 0
| 0
| 0.00128
| 0.032258
| 0.1
| 0.083969
| 0.215054
| 0.129032
| 0.142494
| 0.146072
| 0.07646
| 0
| 0
| 0.498146
| 0.453357
| 0.002179
| 0.008799
| 0.125655
| 0.000003
| 0.003377
| 0
| 0.755723
| 0.341982
| -1.562603
|
CC(=O)N1CC(N2C[C@@H](NC(=O)C[C@@H]3NC(=O)NC3=O)CC2=O)C1
|
CC=O)NCCNC[C@@H]NC=O)C[C@@H]NC=O)NC5=O)))))))))CC5=O))))))C4
|
[C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=N][N][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][C][Ring1][S][=O][C][Ring2][Ring1][Branch1]
|
N18C[C@@H]6CC1=O.[C@@H]17NC(=O)NC1=O.N14CC8C1.C5(=O)C7.CC4=O.N56
|
[C][C][=Branch][=O][pop][N][C][C][Branch][N][C][CH1][Branch][N][C][=Branch][=O][pop][C][CH1][N][C][=Branch][=O][pop][N][C][=Branch][=O][pop][Ring1][=Branch][pop][C][C][=Branch][=O][pop][Ring2][Ring1][Ring1][pop][C][Ring2][Ring1][O]
| 0.011523
| 0.364397
| 26.797665
| 0.49
| 3.483901
| -1.104792
| -2.4677
| 337.336
| 3
| 0
| 0.03
| 0.001472
| 0.054264
| 0.110294
| 0.094891
| 0.20202
| 0.104575
| 0.122538
| 0.0923
| 0.097546
| 0
| 0.000005
| 0.601291
| 0.491041
| 0.000008
| 0.007153
| 0.330719
| 0
| 0.033626
| 0
| 0.759163
| 0.34718
| -3.781185
|
CNC(=O)NC(=O)COC(=O)CN(C)S(C)(=O)=O
|
CNC=O)NC=O)COC=O)CNC)SC)=O)=O
|
[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O]
|
C4(=O)C5.C1(=O)C6.S7(C)(=O)=O.C23=O.N67C.CN2.N34.O15
|
[C][N][C][=Branch][=O][pop][N][C][=Branch][=O][pop][C][O][C][=Branch][=O][pop][C][N][Branch][C][pop][S][Branch][C][pop][=Branch][=O][pop][=O]
| 0.216645
| 0.977298
| 78.740077
| 0.555381
| 2.297886
| -2.147321
| -2.1234
| 281.29
| 0
| 0
| 0
| 0.000906
| 0.054054
| 0.064516
| 0.10084
| 0.208696
| 0.146341
| 0.074074
| 0.04845
| 0.03786
| 0.000009
| 0.026649
| 0.632233
| 0.330619
| 0.000017
| 0.007552
| 0.000042
| 0
| 0.000101
| 0
| 0.757404
| 0.344522
| -2.118244
|
CC(C)OC(=O)CCN1CCN2C(=O)C(=O)NC[C@H]2C1
|
CCC)OC=O)CCNCCNC=O)C=O)NC[C@H]6C%10
|
[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Ring1][Branch2][C][Ring1][N]
|
N15CCN2C(=O)C(=O)NC[C@H]2C1.C3(=O)CC5.CC4C.O34
|
[C][C][Branch][C][pop][O][C][=Branch][=O][pop][C][C][N][C][C][N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][CH1][Branch][C][Ring1][#C][pop][Ring1][O]
| 0.005673
| 0.655223
| 44.546081
| 0.527111
| 3.137031
| -0.835152
| -1.0293
| 283.328
| 2
| 0
| 0.02
| 0.002779
| 0.05
| 0.119048
| 0.157025
| 0.298851
| 0.131868
| 0.17452
| 0.12
| 0.102034
| 0
| 0.000004
| 0.36884
| 0.405343
| 0.000195
| 0.007477
| 0.121592
| 0
| 0.017316
| 0
| 0.758751
| 0.346557
| -2.362194
|
CCOC(=O)[C@@H]1CSCCN1C(=O)CC1OCCO1
|
CCOC=O)[C@@H]CSCCN6C=O)CCOCCO5
|
[C][C][O][C][=Branch1][C][=O][C@@H1][C][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][O][Ring1][Branch1]
|
[C@@H]15CSCCN13.C16OCCO1.C3(=O)C6.C25=O.CC4.O24
|
[C][C][O][C][=Branch][=O][pop][CH1][C][S][C][C][N][Branch][C][=Branch][=O][pop][C][C][O][C][C][O][Ring1][Branch][pop][Ring1][=Branch]
| 0.001683
| 0.938713
| 45.000084
| 0.691622
| 3.293162
| -1.021502
| 0.2565
| 289.353
| 2
| 0
| 0
| 0.001803
| 0.033058
| 0.085271
| 0.094488
| 0.220386
| 0.117216
| 0.192552
| 0.077922
| 0.074533
| 0
| 0.0002
| 0.130936
| 0.164268
| 0.001535
| 0.008697
| 0.132289
| 0.000003
| 0.00824
| 0
| 0.752092
| 0.336494
| -1.653059
|
CCc1nnc([C@H](C)N[C@H]2C[C@@H](NC(=O)c3cc(C)ccc3C)C2)o1
|
CCcnnc[C@H]C)N[C@H]C[C@@H]NC=O)cccC)ccc6C)))))))))C4))))))o5
|
[C][C][C][=N][N][=C][Branch2][Ring1][S][C@H1][Branch1][C][C][N][C@H1][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][O][Ring2][Ring1][#Branch1]
|
c18cc(C)ccc1C.c19nnc%10o1.[C@H]16C[C@@H]7C1.[C@@H]5%10C.C48=O.CC9.N56.N47
|
[C][C][C][=N][N][=C][Branch][CH1][Branch][C][pop][N][CH1][C][CH1][Branch][N][C][=Branch][=O][pop][C][=C][C][Branch][C][pop][=C][C][=C][Branch][C][pop][Ring1][#Branch][pop][C][Ring2][Ring1][C][pop][O][Ring2][Ring1][=N]
| 0.001207
| 0.741181
| 94.27882
| 0.843653
| 2.994796
| -1.517741
| 2.86044
| 342.443
| 3
| 0
| 0
| 0.02065
| 0.138211
| 0.165414
| 0.132353
| 0.344086
| 0.355556
| 0.194825
| 0.100504
| 0.111796
| 0
| 0
| 0.279431
| 0.441843
| 0.069495
| 0.359211
| 0.39841
| 0.001681
| 0.001989
| 0
| 0.784398
| 0.385313
| 0.520347
|
CC(C)CN1CCC[C@@H]1C(=O)N(C)[C@H](C)CNC(=O)C1(C)CC1
|
CCC)CNCCC[C@@H]5C=O)NC)[C@H]C)CNC=O)CC)CC3
|
[C][C][Branch1][C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2]
|
N14CCC[C@@H]17.CC(C)C4.[C@@H]5(C)C6.C18(C)CC1.C27=O.N25C.C38=O.N36
|
[C][C][Branch][C][pop][C][N][C][C][C][CH1][Branch][C][=Branch][=O][pop][N][Branch][C][pop][CH1][Branch][C][pop][C][N][C][=Branch][=O][pop][C][Branch][C][pop][C][C][Ring1][Ring2][pop][Ring1][Branch]
| 0.000832
| 0.485824
| 54.21673
| 0.77805
| 3.429711
| -0.652757
| 1.87
| 323.481
| 2
| 0
| 0
| 0.003583
| 0.03125
| 0.105263
| 0.114504
| 0.271003
| 0.138889
| 0.17244
| 0.146361
| 0.060475
| 0
| 0
| 0.034515
| 0.05023
| 0.012774
| 0.008853
| 0.11353
| 0.000008
| 0
| 0
| 0.757496
| 0.34466
| -0.691961
|
Cc1cccc2c1CCCN2S(=O)(=O)C[C@@H]1CCCOC1
|
Ccccccc6CCCN6S=O)=O)C[C@@H]CCCOC6
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][C][O][C][Ring1][=Branch1]
|
Cc1cccc2c1CCCN23.[C@@H]14CCCOC1.S3(=O)(=O)C4
|
[C][C][=C][C][=C][C][=C][Branch][C][C][C][N][Branch][S][=Branch][=O][pop][=Branch][=O][pop][C][CH1][C][C][C][O][C][Ring1][=Branch][pop][Ring1][=Branch][pop][Ring1][=Branch]
| 0.003779
| 0.875
| 61.468384
| 0.861663
| 3.080991
| -0.964427
| 2.50402
| 309.431
| 3
| 0
| 0.01
| 0.004897
| 0.13913
| 0.149606
| 0.178862
| 0.416667
| 0.294574
| 0.277193
| 0.084497
| 0.118901
| 0
| 0
| 0.014714
| 0.025924
| 0.026553
| 0.127256
| 0.350643
| 0.000337
| 0.02605
| 0
| 0.765345
| 0.356522
| 0.168443
|
CC(C)=CCN1CCCO[C@H](CNC(=O)C2CC3(CC3)C2)C1
|
CCC)=CCNCCCO[C@H]CNC=O)CCCCC3))C4)))))))C7
|
[C][C][Branch1][C][C][=C][C][N][C][C][C][O][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][P]
|
N15CCCO[C@H]9C1.C17CC2(CC2)C1.CC=8C.C=8C5.C47=O.C69.N46
|
[C][C][Branch][C][pop][=C][C][N][C][C][C][O][CH1][Branch][C][N][C][=Branch][=O][pop][C][C][C][Branch][C][C][Ring1][Ring1][pop][C][Ring1][=Branch][pop][C][Ring2][Ring1][Ring2]
| 0.002969
| 0.164289
| 47.897899
| 0.792857
| 3.662182
| -0.193996
| 2.3499
| 306.45
| 3
| 0
| 0
| 0.005265
| 0.023256
| 0.080882
| 0.097744
| 0.297521
| 0.123711
| 0.19376
| 0.096803
| 0.055899
| 0
| 0
| 0.007192
| 0.010324
| 0.01712
| 0.007278
| 0.264135
| 0.000003
| 0.000011
| 0
| 0.755376
| 0.341456
| -4.132525
|
CCCC[C@H](COC)NC(=O)N1CCC(C)=C(C)C1
|
CCCC[C@H]COC)))NC=O)NCCCC)=CC)C6
|
[C][C][C][C][C@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][Branch2]
|
N13CCC(C)=C(C)C1.CCCC[C@@H]5C4.C23=O.O4C.N25
|
[C][C][C][C][CH1][Branch][C][O][C][pop][N][C][=Branch][=O][pop][N][C][C][C][Branch][C][pop][=C][Branch][C][pop][C][Ring1][O]
| 0.001932
| 0.915612
| 59.929611
| 0.752516
| 3.095965
| -0.384103
| 2.9433
| 268.401
| 1
| 0
| 0.02
| 0.000962
| 0.051282
| 0.121951
| 0.104839
| 0.22409
| 0.153257
| 0.231559
| 0.101816
| 0.07882
| 0
| 0
| 0.005466
| 0.009642
| 0.033255
| 0.007829
| 0.006892
| 0.000001
| 0.000196
| 0
| 0.752469
| 0.337064
| 0.45674
|
Cn1ncc(C(=O)NC[C@@]2(C)CCC(=O)N2)c1-n1cnnc1
|
CnnccC=O)NC[C@@]C)CCC=O)N5))))))))c5-ncnnc5
|
[C][N][N][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=C][Ring1][S][N][C][=N][N][=C][Ring1][Branch1]
|
Cn1ncc5c17.[C@]16(C)CCC(=O)N1.n17cnnc1.C35=O.N34.C46
|
[C][N][N][=C][C][Branch][C][=Branch][=O][pop][N][C][C][Branch][C][pop][C][C][C][=Branch][=O][pop][N][Ring1][#Branch][pop][=C][Branch][N][C][=N][N][=C][Ring1][Branch][pop][Ring2][Ring1][Ring1]
| 0.005057
| 0.855617
| 35.953351
| 0.78409
| 3.740665
| -1.362224
| -0.6007
| 303.326
| 3
| 0
| 0.02
| 0.005225
| 0.090164
| 0.147287
| 0.122137
| 0.21875
| 0.200717
| 0.152292
| 0.07534
| 0.108144
| 0
| 0.000261
| 0.669615
| 0.461952
| 0.000418
| 0.300273
| 0.334664
| 0
| 0.027775
| 0
| 0.796195
| 0.403139
| -2.787575
|
COCC(=O)N(C)CC(=O)N[C@@H]1C[C@@H](C)N(C(=O)c2cnn[nH]2)C1
|
COCC=O)NC)CC=O)N[C@@H]C[C@@H]C)NC=O)ccnn[nH]5))))))C5
|
[C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][Ring1][=N]
|
[C@@H]18C[C@@H](C)N5C1.c19cnn[nH]1.C6C3=O.C7C4=O.N37C.C59=O.CO6.N48
|
[C][O][C][C][=Branch][=O][pop][N][Branch][C][pop][C][C][=Branch][=O][pop][N][CH1][C][CH1][Branch][C][pop][N][Branch][C][=Branch][=O][pop][C][=C][N][=N][N][Ring1][Branch][pop][C][Ring1][S]
| 0.013629
| 0.559433
| 66.895119
| 0.660043
| 3.818133
| -1.634323
| -1.3713
| 338.368
| 2
| 0
| 0.05
| 0.001218
| 0.053846
| 0.101449
| 0.10219
| 0.235897
| 0.146667
| 0.161798
| 0.098097
| 0.076397
| 0
| 0
| 0.665013
| 0.460222
| 0.000094
| 0.160904
| 0.135128
| 0
| 0.010406
| 0
| 0.769837
| 0.363309
| -3.417772
|
C#CCCNCCNC(=O)CS(=O)(=O)C1CCCC1
|
C#CCCNCCNC=O)CS=O)=O)CCCCC5
|
[C][#C][C][C][N][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1]
|
C2(=O)CS(=O)(=O)C1CCCC1.C#CCC3.C4C5.N34.N25
|
[C][#C][C][C][N][C][C][N][C][=Branch][=O][pop][C][S][=Branch][=O][pop][=Branch][=O][pop][C][C][C][C][C][Ring1][Branch]
| 0.00152
| 0.918392
| 56.271316
| 0.489093
| 2.79374
| -1.104734
| 0.0729
| 286.397
| 1
| 0
| 0
| 0.00088
| 0.042017
| 0.05303
| 0.086614
| 0.222222
| 0.151515
| 0.125448
| 0.078947
| 0.052729
| 0
| 0.000001
| 0.290606
| 0.291644
| 0.001174
| 0.008032
| 0.004995
| 0.000001
| 0.009014
| 0
| 0.508563
| 0.346273
| -1.181892
|
Cc1ccnc(CNC(=O)Cn2cc(C(N)=O)c3ccccc32)c1
|
CcccncCNC=O)CnccCN)=O))cccccc69)))))))))))))c6
|
[C][C][=C][C][=N][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][Ring2][Ring1][#Branch1]
|
n17cc6c2ccccc21.Cc1ccnc8c1.C4(=O)C7.C6(N)=O.C58.N45
|
[C][C][=C][C][=N][C][Branch][C][N][C][=Branch][=O][pop][C][N][C][=C][Branch][C][Branch][N][pop][=O][pop][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch][pop][=C][Ring2][Ring1][=N]
| 0.017936
| 0.922167
| 125.212129
| 0.749765
| 2.172764
| -1.816486
| 1.76002
| 322.368
| 3
| 0
| 0.05
| 0.000233
| 0.219298
| 0.132353
| 0.204724
| 0.32
| 0.219931
| 0.12987
| 0.018233
| 0.125701
| 0
| 0.000002
| 0.659798
| 0.550613
| 0.019505
| 0.107844
| 0.467426
| 0.099292
| 0.428999
| 0
| 0.786673
| 0.38875
| 0.739359
|
O=C1NC[C@@H](Cn2cc(C(=O)N[C@H]3CCCCNC3=O)nn2)O1
|
O=CNC[C@@H]CnccC=O)N[C@H]CCCCNC7=O))))))))))nn5))))))O5
|
[O][=C][N][C][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][N][=N][Ring1][S][O][Ring2][Ring1][=Branch1]
|
[C@H]15CCCCNC1=O.O=C1NC[C@@H]8O1.n17cc6nn1.C46=O.C78.N45
|
[O][=C][N][C][CH1][Branch][C][N][C][=C][Branch][C][=Branch][=O][pop][N][CH1][C][C][C][C][N][C][=Branch][=O][pop][Ring1][#Branch][pop][N][=N][Ring2][Ring1][Ring1][pop][O][Ring2][Ring1][N]
| 0.010401
| 0.609434
| 58.859803
| 0.637809
| 3.61432
| -1.003178
| -1.215
| 322.325
| 3
| 0
| 0
| 0.00301
| 0.062016
| 0.109489
| 0.086331
| 0.223919
| 0.117647
| 0.140996
| 0.078735
| 0.091883
| 0
| 0.000062
| 0.65655
| 0.467785
| 0.000128
| 0.147619
| 0.288675
| 0
| 0.024852
| 0
| 0.777096
| 0.374278
| -6.560524
|
CC(C)CCN[C@H](C)C[C@@H](C)NC(=O)c1conc1C(C)C
|
CCC)CCN[C@H]C)C[C@@H]C)NC=O)cconc5CC)C
|
[C][C][Branch1][C][C][C][C][N][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][Branch1][C][C][C]
|
[C@@H]4(C)C[C@H]5C.c16conc17.CC(C)CC3.C26=O.C7(C)C.N34.N25
|
[C][C][Branch][C][pop][C][C][N][CH1][Branch][C][pop][C][CH1][Branch][C][pop][N][C][=Branch][=O][pop][C][=C][O][N][=C][Branch][C][Branch][C][pop][C][pop][Ring1][Branch]
| 0.00512
| 0.922011
| 32.12718
| 0.73401
| 3.557071
| -0.64758
| 3.3306
| 309.454
| 1
| 0
| 0
| 0.007125
| 0.048387
| 0.08209
| 0.066667
| 0.236559
| 0.298039
| 0.177778
| 0.066392
| 0.048488
| 0
| 0
| 0.088673
| 0.201138
| 0.083875
| 0.127803
| 0.005698
| 0.000003
| 0.000002
| 0
| 0.770708
| 0.364625
| 0.17356
|
CC[C@H](C)Oc1ccccc1/C=C/C(=O)N[C@@H]1CCNC1
|
CC[C@H]C)Occcccc6/C=C/C=O)N[C@@H]CCNC5
|
[C][C][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C@@H1][C][C][N][C][Ring1][Branch1]
|
c14ccccc1C=6.[C@@H]15CCNC1.CC[C@@H]3C.C=6C2=O.O34.N25
|
[C][C][CH1][Branch][C][pop][O][C][=C][C][=C][C][=C][Branch][/C][=C][/C][=Branch][=O][pop][N][CH1][C][C][N][C][Ring1][Branch][pop][Ring1][=Branch]
| 0.001382
| 0.76537
| 62.244105
| 0.790108
| 3.06767
| -0.654569
| 2.3552
| 288.391
| 2
| 0
| 0.01
| 0.019721
| 0.082645
| 0.131783
| 0.16
| 0.40118
| 0.373984
| 0.236728
| 0.1125
| 0.109764
| 0
| 0
| 0.026835
| 0.043053
| 0.02388
| 0.13722
| 0.160904
| 0.001204
| 0.021081
| 0
| 0.764151
| 0.354718
| 0.080668
|
C[C@H](C(=O)O)[C@@H](NC(=O)OC[C@H]1CCCO1)c1ccccc1
|
C[C@H]C=O)O))[C@@H]NC=O)OC[C@H]CCCO5)))))))))cccccc6
|
[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
C[C@H](C(=O)O)[C@@H]57.c17ccccc1.[C@H]16CCCO1.C23=O.N35.O24.C46
|
[C][CH1][Branch][C][=Branch][=O][pop][O][pop][CH1][Branch][N][C][=Branch][=O][pop][O][C][CH1][C][C][C][O][Ring1][Branch][pop][C][=C][C][=C][C][=C][Ring1][=Branch]
| 0.003786
| 0.826662
| 65.688005
| 0.842429
| 3.150941
| -0.133915
| 2.3536
| 307.346
| 2
| 0
| 0.01
| 0.000626
| 0.090164
| 0.129771
| 0.148438
| 0.37931
| 0.287879
| 0.198718
| 0.102854
| 0.098473
| 0
| 0
| 0.423785
| 0.574643
| 0.04317
| 0.163778
| 0.159523
| 0.053863
| 0.050078
| 0
| 0.764967
| 0.35595
| -0.02035
|
CS(=O)(=O)Cc1noc(NC(=O)c2ncc[nH]2)n1
|
CS=O)=O)CcnocNC=O)cncc[nH]5)))))))n5
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][=N][Ring1][=N]
|
c16noc4n1.CS(=O)(=O)C6.c15ncc[nH]1.C35=O.N34
|
[C][S][=Branch][=O][pop][=Branch][=O][pop][C][C][=N][O][C][Branch][N][C][=Branch][=O][pop][C][=N][C][=C][N][Ring1][Branch][pop][=N][Ring1][S]
| 0.0528
| 0.947233
| 55.454094
| 0.772147
| 2.977193
| -2.038995
| -0.4104
| 271.258
| 2
| 0
| 0.02
| 0.000954
| 0.110092
| 0.088
| 0.097561
| 0.188889
| 0.174603
| 0.04811
| 0.022496
| 0.081749
| 0.045049
| 0.269146
| 0.68445
| 0.354947
| 0.000489
| 0.266076
| 0.118836
| 0
| 0.000002
| 0
| 0.5358
| 0.38743
| -1.738938
|
Cc1ccnc(NC[C@@H](O)CNC(=O)C2CC3(C2)NC(=O)NC3=O)n1
|
CcccncNC[C@@H]O)CNC=O)CCCC4)NC=O)NC5=O))))))))))))))n6
|
[C][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][=N][Ring2][Ring1][Branch2]
|
C18CC2(C1)NC(=O)NC2=O.Cc1ccnc7n1.C5[C@@H](O)C6.C48=O.N57.N46
|
[C][C][=C][C][=N][C][Branch][N][C][CH1][Branch][O][pop][C][N][C][=Branch][=O][pop][C][C][C][Branch][C][Ring1][Ring2][pop][N][C][=Branch][=O][pop][N][C][=Branch][=O][pop][Ring1][#Branch][pop][=N][Ring2][Ring1][=C]
| 0.043795
| 0.263685
| 51.561449
| 0.4001
| 3.801962
| -1.118655
| -1.33778
| 348.363
| 3
| 0
| 0.02
| 0.001757
| 0.09375
| 0.165414
| 0.1
| 0.242424
| 0.217687
| 0.141593
| 0.076139
| 0.099936
| 0
| 0
| 0.715606
| 0.510739
| 0.000101
| 0.122626
| 0.375
| 0
| 0.046678
| 0
| 0.775599
| 0.372016
| -3.375001
|
COc1cccc(COC[C@@H](O)CN(C)c2ccccc2)c1
|
COcccccCOC[C@@H]O)CNC)cccccc6))))))))))))c6
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2]
|
c15cccc8c1.c17ccccc1.C4[C@@H](O)C6.N67C.CO5.C38.O34
|
[C][O][C][=C][C][=C][C][Branch][C][O][C][CH1][Branch][O][pop][C][N][Branch][C][pop][C][=C][C][=C][C][=C][Ring1][=Branch][pop][=C][Ring2][Ring1][#Branch]
| 0.001981
| 0.953127
| 121.523135
| 0.813837
| 2.3978
| -1.028713
| 2.7091
| 301.386
| 2
| 0
| 0
| 0.000623
| 0.155172
| 0.146154
| 0.203252
| 0.468468
| 0.284644
| 0.284444
| 0.039143
| 0.099864
| 0
| 0
| 0.008054
| 0.012784
| 0.028421
| 0.251976
| 0.163108
| 0.000033
| 0.045675
| 0
| 0.762714
| 0.352546
| 1.131068
|
O=C(COCC(F)F)NC[C@H]1CN(C(=O)c2ccncc2)CCO1
|
O=CCOCCF)F)))))NC[C@H]CNC=O)cccncc6)))))))CCO6
|
[O][=C][Branch1][=Branch2][C][O][C][C][Branch1][C][F][F][N][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][O][Ring1][=C]
|
[C@H]19CN4CCO1.c18ccncc1.O=C3C5.C6C(F)F.C48=O.O56.N37.C79
|
[O][=C][Branch][C][O][C][C][Branch][F][pop][F][pop][N][C][CH1][C][N][Branch][C][=Branch][=O][pop][C][=C][C][=N][C][=C][Ring1][=Branch][pop][C][C][O][Ring1][P]
| 0.041989
| 0.719549
| 97.675052
| 0.771227
| 2.967382
| -1.909108
| 0.3205
| 343.33
| 2
| 0
| 0
| 0.001777
| 0.103175
| 0.115942
| 0.116788
| 0.346883
| 0.204082
| 0.21119
| 0.059861
| 0.091035
| 0
| 0.000008
| 0.44672
| 0.47316
| 0.00231
| 0.137325
| 0.142856
| 0.000035
| 0.09827
| 0
| 0.769089
| 0.362179
| -1.21759
|
COc1ccc(CC(=O)N[C@@H]2CCC[C@H](C)CC2)cc1O
|
COccccCC=O)N[C@@H]CCC[C@H]C)CC7))))))))))cc6O
|
[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][O]
|
c14ccc6cc1O.[C@@H]15CCC[C@H](C)CC1.C6C3=O.CO4.N35
|
[C][O][C][=C][C][=C][Branch][C][C][=Branch][=O][pop][N][CH1][C][C][C][CH1][Branch][C][pop][C][C][Ring1][O][pop][C][=C][Branch][O][pop][Ring2][Ring1][Branch]
| 0.001459
| 0.939059
| 92.473297
| 0.838339
| 2.65289
| -0.38132
| 3.0283
| 291.391
| 2
| 0
| 0
| 0.00423
| 0.092437
| 0.16
| 0.133858
| 0.404762
| 0.357724
| 0.311355
| 0.140523
| 0.106479
| 0
| 0
| 0.049871
| 0.120325
| 0.063855
| 0.152202
| 0.139045
| 0.000233
| 0.007054
| 0
| 0.766744
| 0.358635
| -2.448671
|
Cc1ncsc1CN[C@@H]1C[C@H](C)N(C(=O)Cc2cnn(C)c2C)C1
|
Ccncsc5CN[C@@H]C[C@H]C)NC=O)CccnnC)c5C))))))))C5
|
[C][C][N][=C][S][C][=Ring1][Branch1][C][N][C@@H1][C][C@H1][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][S]
|
[C@@H]15C[C@H](C)N3C1.c17cnn(C)c1C.Cc1ncsc16.C3(=O)C7.C46.N45
|
[C][C][N][=C][S][C][Branch][C][N][CH1][C][CH1][Branch][C][pop][N][Branch][C][=Branch][=O][pop][C][C][C][=N][N][Branch][C][pop][C][Branch][C][pop][=Ring1][=Branch][pop][C][Ring2][Ring1][Ring1][pop][=Ring1][Branch]
| 0.000598
| 0.836041
| 63.469851
| 0.896025
| 3.615511
| -1.751825
| 1.81514
| 347.488
| 3
| 0
| 0.1
| 0.046864
| 0.086614
| 0.141791
| 0.134328
| 0.258398
| 0.272401
| 0.22902
| 0.096976
| 0.100844
| 0
| 0
| 0.118715
| 0.149874
| 0.015635
| 0.349215
| 0.353553
| 0.011791
| 0.004641
| 0
| 0.78292
| 0.383079
| -0.953118
|
C[C@H]1CN(C(=O)C2CC2)C[C@@H]1NC(=O)c1cc2ccccc2o1
|
C[C@H]CNC=O)CCC3))))C[C@@H]5NC=O)cccccccc6o9
|
[C][C@H1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2]
|
c16cc2ccccc2o1.C[C@H]1CN3C[C@@H]15.C37=O.C17CC1.C46=O.N45
|
[C][CH1][C][N][Branch][C][=Branch][=O][pop][C][C][C][Ring1][Ring1][pop][C][CH1][Branch][N][C][=Branch][=O][pop][C][=C][C][=C][C][=C][C][=C][Branch][O][Ring1][N][pop][Ring1][=Branch][pop][Ring1][=N]
| 0.015082
| 0.513819
| 78.753328
| 0.946503
| 3.020757
| -1.008313
| 2.4195
| 312.369
| 4
| 0
| 0.01
| 0.000139
| 0.123967
| 0.118519
| 0.181102
| 0.355556
| 0.243728
| 0.182521
| 0.105234
| 0.119237
| 0
| 0
| 0.101791
| 0.169233
| 0.034192
| 0.390567
| 0.153258
| 0.035642
| 0.202485
| 0
| 0.763833
| 0.354237
| 0.18178
|
CCC(O)(CC)CCNC(=O)C(=O)NCCNS(C)(=O)=O
|
CCCO)CC))CCNC=O)C=O)NCCNSC)=O)=O
|
[C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O]
|
CCC(O)(CC)CC3.C1(=O)C2=O.S6(C)(=O)=O.C4C5.N13.N24.N56
|
[C][C][C][Branch][O][pop][Branch][C][C][pop][C][C][N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][C][N][S][Branch][C][pop][=Branch][=O][pop][=O]
| 0.864355
| 0.947617
| 64.043075
| 0.310298
| 2.693496
| -0.909513
| -1.2908
| 323.415
| 0
| 0
| 0.01
| 0.00149
| 0.058824
| 0.06015
| 0.076923
| 0.218579
| 0.181818
| 0.120603
| 0.05
| 0.03847
| 0
| 0
| 0.611538
| 0.424879
| 0.000101
| 0.007233
| 0.000043
| 0
| 0.000408
| 0
| 0.762428
| 0.352113
| -2.012388
|
COC(=O)[C@H]1CN(Cc2cc3ccc(C)cc3nc2Cl)CCCO1
|
COC=O)[C@H]CNCccccccC)cc6nc%10Cl))))))))))))CCCO7
|
[C][O][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Cl][C][C][C][O][Ring2][Ring1][Ring2]
|
c17cc2ccc(C)cc2nc1Cl.[C@H]16CN5CCCO1.C46=O.CO4.C57
|
[C][O][C][=Branch][=O][pop][CH1][C][N][Branch][C][C][=C][C][=C][C][=C][Branch][C][pop][C][=C][Branch][N][=C][Branch][Cl][pop][Ring1][=C][pop][Ring1][#Branch][pop][C][C][C][O][Ring2][Ring1][#Branch]
| 0.001246
| 0.558389
| 112.303953
| 0.630216
| 2.875936
| -1.441026
| 2.96052
| 348.83
| 3
| 0
| 0
| 0.001764
| 0.158333
| 0.157895
| 0.176923
| 0.418079
| 0.269504
| 0.234935
| 0.076985
| 0.123779
| 0
| 0
| 0.025276
| 0.052144
| 0.050511
| 0.334664
| 0.445362
| 0.000273
| 0.13321
| 0
| 0.785041
| 0.386284
| -2.763523
|
Cc1ncccc1CNC[C@H](O)CNC(=O)c1ncc2n1CCCC2
|
Ccncccc6CNC[C@H]O)CNC=O)cnccn5CCCC6
|
[C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1]
|
c17ncc2n1CCCC2.Cc1ncccc18.C5[C@H](O)C6.C37=O.C48.N45.N36
|
[C][C][=N][C][=C][C][=C][Branch][C][N][C][CH1][Branch][O][pop][C][N][C][=Branch][=O][pop][C][=N][C][=C][N][Branch][C][C][C][C][Ring1][=Branch][pop][Ring1][Branch][pop][Ring1][=Branch]
| 0.002365
| 0.92307
| 56.826571
| 0.691674
| 3.307558
| -0.843108
| 0.80332
| 343.431
| 3
| 0
| 0.03
| 0.037117
| 0.108527
| 0.128571
| 0.145985
| 0.284987
| 0.308772
| 0.221184
| 0.063158
| 0.098286
| 0
| 0
| 0.67746
| 0.547955
| 0.005315
| 0.367315
| 0.370681
| 0.000095
| 0.004907
| 0
| 0.791316
| 0.395766
| -1.289092
|
C[C@H]1CCn2cc(C(=O)NCCNCC[C@@H]3CCCO3)nc2C1
|
C[C@H]CCnccC=O)NCCNCC[C@@H]CCCO5))))))))))))nc5C9
|
[C][C@H1][C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][C][C@@H1][C][C][C][O][Ring1][Branch1][N][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]
|
C[C@H]1CCn2cc8nc2C1.[C@@H]19CCCO1.C48=O.C5C6.C7C9.N45.N67
|
[C][CH1][C][C][N][C][=C][Branch][C][=Branch][=O][pop][N][C][C][N][C][C][CH1][C][C][C][O][Ring1][Branch][pop][N][=C][Branch][C][Ring2][Ring1][N][pop][Ring2][Ring1][Branch]
| 0.009739
| 0.505418
| 45.573701
| 0.744394
| 3.479971
| -0.849587
| 1.3539
| 320.437
| 3
| 0
| 0.01
| 0.009159
| 0.053435
| 0.077465
| 0.093525
| 0.246154
| 0.190476
| 0.199501
| 0.109676
| 0.078595
| 0
| 0
| 0.186634
| 0.23971
| 0.009409
| 0.146997
| 0.301511
| 0.001357
| 0.000151
| 0
| 0.772989
| 0.368072
| -1.112081
|
Cc1ccoc1C(=O)N[C@@H]1CCCN(C(=O)CC(C)C)CC1
|
Ccccoc5C=O)N[C@@H]CCCNC=O)CCC)C))))CC7
|
[C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][Ring1][=N]
|
[C@@H]14CCCN3CC1.Cc1ccoc15.C3(=O)CC(C)C.C25=O.N24
|
[C][C][C][=C][O][C][Branch][C][=Branch][=O][pop][N][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][C][C][Branch][C][pop][C][pop][C][C][Ring1][S][pop][=Ring1][Branch]
| 0.001892
| 0.824383
| 116.440894
| 0.930075
| 2.685281
| -1.305794
| 2.74502
| 306.406
| 2
| 0
| 0.01
| 0.001107
| 0.081967
| 0.122137
| 0.140625
| 0.258065
| 0.21978
| 0.211745
| 0.138675
| 0.092833
| 0
| 0
| 0.079415
| 0.165998
| 0.050611
| 0.168988
| 0.137891
| 0.0012
| 0.00227
| 0
| 0.764246
| 0.35486
| -2.685033
|
C[C@H](CNC(=O)Cc1ccn(C)n1)NC(=O)c1c[nH]cc1C1CC1
|
C[C@H]CNC=O)CcccnC)n5)))))))))NC=O)cc[nH]cc5CCC3
|
[C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Ring1]
|
c17ccn(C)n1.c16c[nH]cc18.C[C@@H]4C5.C2(=O)C7.C36=O.C18CC1.N25.N34
|
[C][CH1][Branch][C][N][C][=Branch][=O][pop][C][C][C][=C][N][Branch][C][pop][N][=Ring1][=Branch][pop][N][C][=Branch][=O][pop][C][=C][N][C][=C][Branch][C][C][C][Ring1][Ring1][pop][Ring1][Branch]
| 0.024904
| 0.57236
| 73.255648
| 0.710222
| 3.322728
| -1.43012
| 1.1028
| 329.404
| 3
| 0
| 0.01
| 0.038572
| 0.112903
| 0.133333
| 0.134328
| 0.283465
| 0.238596
| 0.207547
| 0.096976
| 0.104471
| 0
| 0
| 0.638985
| 0.518973
| 0.00797
| 0.39958
| 0.413197
| 0.002289
| 0.026239
| 0
| 0.777482
| 0.374861
| -1.098497
|
CC[C@@H](C)NC(=O)[C@@H](C)OC(=O)c1ccc(C(C)C)cc1
|
CC[C@@H]C)NC=O)[C@@H]C)OC=O)ccccCC)C))cc6
|
[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2]
|
c16ccc7cc1.C3(=O)[C@H]4C.CC[C@H]5C.C26=O.C7(C)C.N35.O24
|
[C][C][CH1][Branch][C][pop][N][C][=Branch][=O][pop][CH1][Branch][C][pop][O][C][=Branch][=O][pop][C][=C][C][=C][Branch][C][Branch][C][pop][C][pop][C][=C][Ring1][N]
| 0.01154
| 0.977281
| 109.530234
| 0.818381
| 2.524656
| -1.023099
| 3.27
| 291.391
| 1
| 0
| 0.01
| 0.000387
| 0.114035
| 0.145161
| 0.128
| 0.353982
| 0.371308
| 0.175527
| 0.068897
| 0.08821
| 0
| 0
| 0.030663
| 0.070299
| 0.065252
| 0.13967
| 0.007931
| 0.000024
| 0.007423
| 0
| 0.75687
| 0.343715
| 1.36993
|
Cc1nccn1CCCCOC(=O)C[C@H](C)c1cnn(C)c1
|
Ccnccn5CCCCOC=O)C[C@H]C)ccnnC)c5
|
[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1]
|
Cc1nccn14.C2(=O)C[C@@H]5C.c15cnn(C)c1.C4CCC3.O23
|
[C][C][=N][C][=C][N][Branch][C][C][C][C][O][C][=Branch][=O][pop][C][CH1][Branch][C][pop][C][C][=N][N][Branch][C][pop][C][=Ring1][=Branch][pop][Ring1][Branch]
| 0.138051
| 0.782341
| 98.740728
| 0.554934
| 3.032888
| -1.564096
| 2.44222
| 304.394
| 2
| 0
| 0.03
| 0.027144
| 0.090164
| 0.104478
| 0.122137
| 0.268817
| 0.217391
| 0.22807
| 0.05814
| 0.081105
| 0
| 0
| 0.089485
| 0.143229
| 0.033015
| 0.342997
| 0.150816
| 0.012054
| 0.016061
| 0
| 0.786272
| 0.388144
| 0.183067
|
CC(=O)N[C@@H](CC(=O)N[C@H]1CCN(c2ccc(C)nn2)C1)C(N)=O
|
CC=O)N[C@@H]CC=O)N[C@H]CCNccccC)nn6))))))C5))))))))CN)=O
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][Ring1][N][C][Branch1][C][N][=O]
|
[C@H]5(CC4=O)C(N)=O.c16ccc(C)nn1.[C@H]17CCN6C1.CC3=O.N35.N47
|
[C][C][=Branch][=O][pop][N][CH1][Branch][C][C][=Branch][=O][pop][N][CH1][C][C][N][Branch][C][=C][C][=C][Branch][C][pop][N][=N][Ring1][#Branch][pop][C][Ring1][#C][pop][C][Branch][N][pop][=O]
| 0.007183
| 0.624313
| 87.061505
| 0.602694
| 3.156549
| -1.765958
| -1.13998
| 334.38
| 2
| 0
| 0.01
| 0.001304
| 0.104839
| 0.109489
| 0.118519
| 0.298667
| 0.19244
| 0.169697
| 0.098097
| 0.092932
| 0
| 0
| 0.689255
| 0.509023
| 0.000155
| 0.156526
| 0.1396
| 0
| 0.021308
| 0
| 0.775408
| 0.371728
| -2.462775
|
CCCOc1cccc(C(=O)N2CCCCCC2)c1
|
CCCOcccccC=O)NCCCCCC7))))))))c6
|
[C][C][C][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C]
|
c15cccc6c1.N13CCCCCC1.CCC4.C36=O.O45
|
[C][C][C][O][C][=C][C][=C][C][Branch][C][=Branch][=O][pop][N][C][C][C][C][C][C][Ring1][#Branch][pop][=C][Ring2][Ring1][C]
| 0.014687
| 0.95384
| 135.618794
| 0.82998
| 1.640307
| -1.41689
| 3.4916
| 261.365
| 2
| 0
| 0
| 0.000169
| 0.105263
| 0.137097
| 0.176471
| 0.469841
| 0.312757
| 0.268199
| 0.062017
| 0.117334
| 0
| 0
| 0.00066
| 0.001362
| 0.038221
| 0.145284
| 0.14618
| 0
| 0.0358
| 0
| 0.758324
| 0.345912
| -0.910836
|
Cc1cnc(Cl)c(N2CCNC(=O)C23CNC3)n1
|
CccncCl)cNCCNC=O)C6CNC4)))))))))n6
|
[C][C][=C][N][=C][Branch1][C][Cl][C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][N][C][Ring1][Ring2][=N][Ring1][P]
|
N14CCNC(=O)C12CNC2.Cc1cnc(Cl)c4n1
|
[C][C][=C][N][=C][Branch][Cl][pop][C][Branch][N][C][C][N][C][=Branch][=O][pop][C][Branch][C][N][C][Ring1][Ring2][pop][Ring1][#Branch][pop][=N][Ring2][Ring1][Ring2]
| 0.295186
| 0.646483
| -19.984826
| 0.732254
| 3.739695
| -0.810237
| -0.28338
| 267.72
| 3
| 0
| 0.05
| 0.004742
| 0.09009
| 0.105691
| 0.106557
| 0.22792
| 0.230453
| 0.139194
| 0.07752
| 0.096512
| 0.00003
| 0.075916
| 0.227555
| 0.226501
| 0.000604
| 0.09116
| 0.307941
| 0
| 0.00251
| 0
| 0.77106
| 0.365158
| -2.565178
|
C[C@H](CCC1CC1)NS(=O)(=O)C1CCC(C(=O)O)CC1
|
C[C@H]CCCCC3)))))NS=O)=O)CCCCC=O)O))CC6
|
[C][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2]
|
S3(=O)(=O)C1CCC4CC1.C[C@@H]2CC5.C15CC1.C4(=O)O.N23
|
[C][CH1][Branch][C][C][C][C][C][Ring1][Ring1][pop][N][S][=Branch][=O][pop][=Branch][=O][pop][C][C][C][C][Branch][C][=Branch][=O][pop][O][pop][C][C][Ring1][N]
| 0.171229
| 0.824251
| 39.261729
| 0.754406
| 2.945601
| -0.455146
| 2.1279
| 303.424
| 2
| 0
| 0
| 0.002848
| 0.05042
| 0.068702
| 0.094488
| 0.20765
| 0.117216
| 0.128923
| 0.124768
| 0.06162
| 0
| 0
| 0.364772
| 0.425013
| 0.026188
| 0.009158
| 0.093821
| 0.022983
| 0.001342
| 0
| 0.752701
| 0.337415
| 0.068646
|
Cc1cncc(CNC(=O)C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
|
CccnccCNC=O)C=O)NC[C@@H]C)[C@H]C=O)O))C5)))))))))c6
|
[C][C][=C][N][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1]
|
Cc1cncc7c1.N14C[C@@H]6[C@H](C)C1.C3(=O)C4=O.C6(=O)O.C57.N35
|
[C][C][=C][N][=C][C][Branch][C][N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][CH1][Branch][C][pop][CH1][Branch][C][=Branch][=O][pop][O][pop][C][Ring1][N][pop][=C][Ring2][Ring1][O]
| 0.003385
| 0.824805
| 39.103114
| 0.776362
| 3.224213
| -0.90357
| 0.18532
| 305.334
| 2
| 0
| 0.03
| 0.000291
| 0.110169
| 0.123077
| 0.10687
| 0.273224
| 0.257576
| 0.173913
| 0.091822
| 0.088041
| 0
| 0.000016
| 0.696489
| 0.538908
| 0.001888
| 0.160738
| 0.133774
| 0
| 0.111223
| 0
| 0.769608
| 0.362963
| -1.619965
|
CCOC(=O)c1cnc(-c2ccc(F)c(O)c2)nc1C(F)(F)F
|
CCOC=O)ccnc-ccccF)cO)c6))))))nc6CF)F)F
|
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][O][=C][Ring1][Branch2][N][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F]
|
c15cnc7nc16.c17ccc(F)c(O)c1.C6(F)(F)F.C35=O.CC4.O34
|
[C][C][O][C][=Branch][=O][pop][C][=C][N][=C][Branch][C][=C][C][=C][Branch][F][pop][C][Branch][O][pop][=C][Ring1][O][pop][N][=C][Branch][C][Branch][F][pop][Branch][F][pop][F][pop][Ring1][P]
| 0.00276
| 0.963897
| 49.672285
| 0.691122
| 2.423186
| -1.220298
| 3.1838
| 330.237
| 2
| 0
| 0.03
| 0.000181
| 0.242991
| 0.138462
| 0.122137
| 0.295082
| 0.269663
| 0.100792
| 0.027678
| 0.105021
| 0.000034
| 0.077112
| 0.148315
| 0.284522
| 0.027406
| 0.300273
| 0.168059
| 0.00147
| 0.004727
| 0
| 0.797756
| 0.405498
| 1.431569
|
COC(=O)N1CCC(CNC(=O)N[C@@H]2COCC[C@H]2O)CC1
|
COC=O)NCCCCNC=O)N[C@@H]COCC[C@H]6O)))))))))))CC6
|
[C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][O][C][C][Ring2][Ring1][C]
|
N14CCC9CC1.[C@@H]18COCC[C@H]1O.C34=O.C56=O.CO3.C79.N57.N68
|
[C][O][C][=Branch][=O][pop][N][C][C][C][Branch][C][N][C][=Branch][=O][pop][N][CH1][C][O][C][C][CH1][Branch][O][pop][Ring1][=Branch][pop][C][C][Ring2][Ring1][Branch]
| 0.023856
| 0.889814
| 74.908317
| 0.675926
| 3.201191
| -0.892231
| -0.0862
| 315.37
| 2
| 0
| 0.02
| 0.002933
| 0.031008
| 0.072464
| 0.080882
| 0.21875
| 0.122449
| 0.179104
| 0.112509
| 0.061891
| 0
| 0
| 0.61453
| 0.493288
| 0.001143
| 0.008154
| 0.113082
| 0
| 0.001057
| 0
| 0.756612
| 0.343325
| -1.781647
|
CC[C@@]1(C)CCN(C(=O)c2cc3ccccc3n2CC#N)C1
|
CC[C@@]C)CCNC=O)cccccccc6n9CC#N)))))))))))))C5
|
[C][C][C@@][Branch1][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][#N][C][Ring2][Ring1][Ring2]
|
c15cc2ccccc2n16.[C@]17(C)CCN4C1.C45=O.C6C#N.CC7
|
[C][C][C][Branch][C][pop][C][C][N][Branch][C][=Branch][=O][pop][C][=C][C][=C][C][=C][C][=C][Branch][N][Branch][C][C][#N][pop][Ring1][N][pop][Ring1][=Branch][pop][C][Ring2][Ring1][#Branch]
| 0.000852
| 0.792483
| 69.511489
| 0.870729
| 3.116447
| -1.104782
| 3.42708
| 295.386
| 3
| 0
| 0
| 0.00053
| 0.117647
| 0.147287
| 0.214876
| 0.350282
| 0.269663
| 0.235294
| 0.084721
| 0.128338
| 0
| 0
| 0.014151
| 0.035849
| 0.067448
| 0.314918
| 0.42186
| 0.000006
| 0.181873
| 0
| 0.758543
| 0.346243
| 0.769456
|
Cc1nsc(N[C@@H]2C[C@H](C)N(C(=O)C3CCC(F)(F)CC3)C2)n1
|
CcnscN[C@@H]C[C@H]C)NC=O)CCCCF)F)CC6)))))))C5))))))n5
|
[C][C][=N][S][C][Branch2][Ring1][P][N][C@@H1][C][C@H1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][Ring1][S][=N][Ring2][Ring1][=Branch1]
|
C17CCC(F)(F)CC1.[C@@H]16C[C@H](C)N4C1.Cc1nsc5n1.C47=O.N56
|
[C][C][=N][S][C][Branch][N][CH1][C][CH1][Branch][C][pop][N][Branch][C][=Branch][=O][pop][C][C][C][C][Branch][F][pop][Branch][F][pop][C][C][Ring1][O][pop][C][Ring2][Ring1][Ring1][pop][=N][Ring2][Ring1][N]
| 0.00295
| 0.508425
| 37.61119
| 0.915442
| 3.814178
| -1.127657
| 3.07332
| 344.431
| 3
| 0
| 0
| 0.020684
| 0.071429
| 0.086957
| 0.07971
| 0.215385
| 0.164948
| 0.162826
| 0.140974
| 0.063876
| 0
| 0
| 0.042407
| 0.089724
| 0.052971
| 0.144294
| 0.261116
| 0.001083
| 0.027646
| 0
| 0.771359
| 0.36561
| -0.314272
|
C[C@H]1CCC[C@@]1(C)C(=O)N(C)CCc1ccccc1O
|
C[C@H]CCC[C@@]5C)C=O)NC)CCcccccc6O
|
[C][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
|
C[C@H]1CCC[C@]14C.c15ccccc1O.C24=O.N23C.C3C5
|
[C][CH1][C][C][C][C][Branch][C][pop][Branch][C][=Branch][=O][pop][N][Branch][C][pop][C][C][C][=C][C][=C][C][=C][Branch][O][pop][Ring1][=Branch][pop][Ring1][Branch]
| 0.001616
| 0.757141
| 36.382381
| 0.916249
| 3.258611
| 0.54399
| 3.2194
| 275.392
| 2
| 0
| 0
| 0.006323
| 0.086207
| 0.184874
| 0.196581
| 0.372372
| 0.468468
| 0.28361
| 0.157299
| 0.108328
| 0
| 0
| 0.004467
| 0.010003
| 0.040696
| 0.135235
| 0.160012
| 0
| 0.008775
| 0
| 0.757655
| 0.344901
| 0.454105
|
CCOc1ncccc1C(=O)NC[C@H]1CCCC1(F)F
|
CCOcncccc6C=O)NC[C@H]CCCC5F)F
|
[C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F]
|
c14ncccc16.[C@H]17CCCC1(F)F.C26=O.CC3.O34.N25.C57
|
[C][C][O][C][=N][C][=C][C][=C][Branch][C][=Branch][=O][pop][N][C][CH1][C][C][C][C][Branch][F][pop][Branch][F][pop][Ring1][Branch][pop][Ring1][=Branch]
| 0.001144
| 0.316856
| 74.942489
| 0.904008
| 3.056515
| -0.93094
| 2.6455
| 284.306
| 2
| 0
| 0.01
| 0.00421
| 0.094828
| 0.136
| 0.110236
| 0.339181
| 0.269841
| 0.248649
| 0.100631
| 0.095252
| 0
| 0.000512
| 0.025554
| 0.042113
| 0.03258
| 0.13967
| 0.140832
| 0.003287
| 0.090429
| 0
| 0.777308
| 0.374599
| 0.296446
|
CC[C@H](CC(=O)Nc1ncn(C)n1)c1ccc(OC)cc1
|
CC[C@H]CC=O)NcncnC)n5))))))))ccccOC))cc6
|
[C][C][C@H1][Branch1][P][C][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
|
CC[C@@H]5CC2=O.c15ccc3cc1.c14ncn(C)n1.N24.O3C
|
[C][C][CH1][Branch][C][C][=Branch][=O][pop][N][C][N][=C][N][Branch][C][pop][N][=Ring1][=Branch][pop][C][=C][C][=C][Branch][O][C][pop][C][=C][Ring1][O]
| 0.000619
| 0.5131
| 94.906027
| 0.885522
| 2.805123
| -1.059452
| 2.3461
| 288.351
| 2
| 0
| 0.04
| 0.000121
| 0.150442
| 0.169355
| 0.16129
| 0.42042
| 0.298039
| 0.217054
| 0.053559
| 0.112112
| 0
| 0.000005
| 0.182277
| 0.245324
| 0.033352
| 0.333333
| 0.152754
| 0.109814
| 0.126569
| 0
| 0.78357
| 0.384061
| 0.38931
|
COC[C@H](CC(C)C)N[C@H]1CCN(c2ccc(F)cc2F)C1
|
COC[C@H]CCC)C)))N[C@H]CCNccccF)cc6F)))))))C5
|
[C][O][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C@H1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][=N]
|
c15ccc(F)cc1F.C3[C@@H]4CC(C)C.[C@H]16CCN5C1.CO3.N46
|
[C][O][C][CH1][Branch][C][C][Branch][C][pop][C][pop][N][CH1][C][C][N][Branch][C][=C][C][=C][Branch][F][pop][C][=C][Branch][F][pop][Ring1][#Branch][pop][C][Ring1][S]
| 0.017849
| 0.928009
| 71.168155
| 0.836644
| 3.081326
| -1.395178
| 3.1942
| 312.404
| 2
| 0
| 0.01
| 0.011312
| 0.109244
| 0.130769
| 0.149606
| 0.477064
| 0.310078
| 0.236076
| 0.124383
| 0.102186
| 0
| 0
| 0.000306
| 0.000424
| 0.021267
| 0.136627
| 0.133225
| 0
| 0.002373
| 0
| 0.770553
| 0.364392
| 0.64923
|
C=C(Cl)CN[C@H](C)[C@@H]1CCCCN1C(=O)c1cccs1
|
C=CCl)CN[C@H]C)[C@@H]CCCCN6C=O)ccccs5
|
[C][=C][Branch1][C][Cl][C][N][C@H1][Branch1][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1]
|
[C@@H]16CCCCN12.c15cccs1.C=C(Cl)C3.[C@H]46C.C25=O.N34
|
[C][=C][Branch][Cl][pop][C][N][CH1][Branch][C][pop][CH1][C][C][C][C][N][Branch][C][=Branch][=O][pop][C][=C][C][=C][S][Ring1][Branch][pop][Ring1][=Branch]
| 0.003367
| 0.672529
| 45.877554
| 0.902593
| 3.4649
| -1.042141
| 3.4734
| 312.866
| 2
| 0
| 0.01
| 0.0067
| 0.067227
| 0.092308
| 0.128
| 0.255556
| 0.269841
| 0.244385
| 0.103896
| 0.080545
| 0
| 0.000002
| 0.001044
| 0.002037
| 0.038309
| 0.154302
| 0.126182
| 0
| 0.060615
| 0
| 0.756904
| 0.343766
| 0.3837
|
CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C)[C@@H](O)c1cccc(F)c1
|
CCC)[C@H]N)C=O)NCC=O)N[C@@H]C)[C@@H]O)cccccF)c6
|
[C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
|
CC(C)[C@H](N)C2=O.c16cccc(F)c1.[C@H]5(C)[C@H]6O.C4C3=O.N24.N35
|
[C][C][Branch][C][pop][CH1][Branch][N][pop][C][=Branch][=O][pop][N][C][C][=Branch][=O][pop][N][CH1][Branch][C][pop][CH1][Branch][O][pop][C][=C][C][=C][C][Branch][F][pop][=C][Ring1][#Branch]
| 0.455545
| 0.946306
| 77.633264
| 0.584522
| 3.148967
| -0.730704
| 0.4633
| 325.384
| 1
| 0
| 0
| 0.00068
| 0.118644
| 0.113636
| 0.123077
| 0.367816
| 0.433333
| 0.166275
| 0.070435
| 0.07821
| 0
| 0
| 0.703232
| 0.51108
| 0.003036
| 0.131722
| 0.00754
| 0.000001
| 0.01318
| 0
| 0.774038
| 0.369658
| -1.335884
|
C[C@@H](NC(=O)N[C@@H]1CNCC12CCOCC2)C1CC1
|
C[C@@H]NC=O)N[C@@H]CNCC5CCOCC6)))))))))))))CCC3
|
[C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][N][C][C][Ring1][Branch1][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
|
[C@@H]16CNCC12CCOCC2.C[C@@H]57.C34=O.C17CC1.N35.N46
|
[C][CH1][Branch][N][C][=Branch][=O][pop][N][CH1][C][N][C][C][Branch][C][C][O][C][C][Ring1][=Branch][pop][Ring1][Branch][pop][C][C][C][Ring1][Ring1]
| 0.003383
| 0.317233
| 19.689705
| 0.710296
| 4.294228
| -0.191116
| 0.8527
| 267.373
| 3
| 0
| 0.02
| 0.004286
| 0.01626
| 0.068702
| 0.045113
| 0.220386
| 0.166667
| 0.156028
| 0.129076
| 0.046424
| 0
| 0
| 0.104542
| 0.130917
| 0.003541
| 0.007017
| 0.219089
| 0.000231
| 0.001946
| 0
| 0.756272
| 0.342811
| -2.438401
|
CCN1C(=O)C[C@H](CNc2cc(CO)cc(C)n2)[C@H]1c1cccnc1
|
CCNC=O)C[C@H]CNcccCO))ccC)n6))))))))[C@H]5ccccnc6
|
[C][C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][C][C][N][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][C][=N][Ring1][=Branch2][C@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1]
|
N15C(=O)C[C@H]6[C@H]18.c14cc7cc(C)n1.c18cccnc1.CC5.C36.N34.C7O
|
[C][C][N][C][=Branch][=O][pop][C][CH1][Branch][C][N][C][=C][C][Branch][C][O][pop][=C][C][Branch][C][pop][=N][Ring1][N][pop][CH1][Branch][C][=C][C][=C][N][=C][Ring1][=Branch][pop][Ring2][Ring1][Ring2]
| 0.002362
| 0.243233
| 39.697496
| 0.843523
| 3.527121
| -0.426565
| 2.29892
| 340.427
| 3
| 0
| 0.04
| 0.00167
| 0.145161
| 0.154412
| 0.155556
| 0.3125
| 0.385185
| 0.244541
| 0.074501
| 0.133128
| 0
| 0
| 0.333999
| 0.481561
| 0.037141
| 0.317451
| 0.395285
| 0.03694
| 0.017074
| 0
| 0.795929
| 0.402737
| -0.509787
|
Cc1nc2ccccc2c(C)c1CC(=O)N1CC[C@@H](C)[C@H]1CO
|
Ccncccccc6cC)c%10CC=O)NCC[C@@H]C)[C@H]5CO
|
[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C][O]
|
Cc1nc2ccccc2c(C)c15.N13CC[C@@H](C)[C@H]14.C5C3=O.C4O
|
[C][C][=N][C][=C][C][=C][C][=C][Branch][C][Branch][C][pop][=C][Branch][C][C][=Branch][=O][pop][N][C][C][CH1][Branch][C][pop][CH1][Branch][C][O][pop][Ring1][=Branch][pop][Ring1][=C][pop][Ring1][=Branch]
| 0.000549
| 0.906336
| 81.829892
| 0.947676
| 3.144693
| -0.534678
| 2.62344
| 312.413
| 3
| 0
| 0.06
| 0.000584
| 0.134454
| 0.190476
| 0.201613
| 0.344444
| 0.318182
| 0.242711
| 0.113617
| 0.13839
| 0
| 0
| 0.03555
| 0.066255
| 0.037043
| 0.353553
| 0.464238
| 0.000803
| 0.02242
| 0
| 0.765294
| 0.356444
| 0.175277
|
Cc1cncnc1NC1CCN(CCS(C)(=O)=O)CC1
|
Cccncnc6NCCCNCCSC)=O)=O))))CC6
|
[C][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][N]
|
Cc1cncnc13.C14CCN2CC1.C2CS(C)(=O)=O.N34
|
[C][C][=C][N][=C][N][=C][Branch][N][C][C][C][N][Branch][C][C][S][Branch][C][pop][=Branch][=O][pop][=O][pop][C][C][Ring1][#C][pop][Ring1][=Branch]
| 0.003117
| 0.900548
| 74.561415
| 0.862525
| 2.444471
| -1.634147
| 0.70592
| 298.412
| 2
| 0
| 0.03
| 0.062372
| 0.114035
| 0.109375
| 0.194915
| 0.324638
| 0.214559
| 0.185383
| 0.110921
| 0.099698
| 0
| 0.000001
| 0.325117
| 0.367185
| 0.003896
| 0.13463
| 0.115852
| 0.000503
| 0.015435
| 0
| 0.531907
| 0.381549
| -0.321526
|
O=C1NC[C@H](C(=O)NCCNCCF)c2ccccc21
|
O=CNC[C@H]C=O)NCCNCCF))))))))cccccc6%10
|
[O][=C][N][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1]
|
O=C1NC[C@H](C3=O)c2ccccc21.C4C5.C6CF.N34.N56
|
[O][=C][N][C][CH1][Branch][C][=Branch][=O][pop][N][C][C][N][C][C][F][pop][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch][Ring1][=Branch]
| 0.009199
| 0.89887
| -18.282113
| 0.651045
| 3.044693
| -0.334441
| 0.1889
| 279.315
| 2
| 0
| 0.04
| 0.014823
| 0.103448
| 0.134921
| 0.163934
| 0.307692
| 0.366667
| 0.186456
| 0.038337
| 0.107635
| 0
| 0.000451
| 0.23135
| 0.30081
| 0.00188
| 0.107094
| 0.176182
| 0.000007
| 0.087682
| 0
| 0.772813
| 0.367807
| -1.402093
|
Cc1nonc1CN[C@H]1CN(C(=O)CN2CCCC2=O)C[C@@H]1C
|
Ccnonc5CN[C@H]CNC=O)CNCCCC5=O))))))))C[C@@H]5C
|
[C][C][=N][O][N][=C][Ring1][Branch1][C][N][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][C][C@@H1][Ring1][=C][C]
|
[C@H]15CN3C[C@@H]1C.Cc1nonc17.N16CCCC1=O.C3(=O)C6.C47.N45
|
[C][C][=N][O][N][=C][Branch][C][N][CH1][C][N][Branch][C][=Branch][=O][pop][C][N][C][C][C][C][=Branch][=O][pop][Ring1][Branch][pop][C][CH1][Branch][C][pop][Ring1][P][pop][Ring1][Branch]
| 0.000436
| 0.728557
| 56.169238
| 0.816582
| 3.569926
| -1.477156
| -0.06308
| 321.381
| 3
| 0
| 0.01
| 0.001626
| 0.070866
| 0.118519
| 0.119403
| 0.20202
| 0.178694
| 0.172144
| 0.099245
| 0.102808
| 0
| 0
| 0.593797
| 0.489705
| 0.001219
| 0.143681
| 0.317451
| 0
| 0.013496
| 0
| 0.770744
| 0.36468
| -2.207909
|
CCc1cccc(-c2noc(CN3CC[C@H](CC)C3=O)n2)c1
|
CCccccc-cnocCNCC[C@H]CC))C5=O)))))))n5)))))c6
|
[C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][O][C][Branch1][=C][C][N][C][C][C@H1][Branch1][Ring1][C][C][C][Ring1][#Branch1][=O][=N][Ring1][=C][=C][Ring2][Ring1][Ring2]
|
c17cccc8c1.N14CC[C@H]6C1=O.c18noc5n1.CC7.C45.C6C
|
[C][C][C][=C][C][=C][C][Branch][C][=N][O][C][Branch][C][N][C][C][CH1][Branch][C][C][pop][C][=Branch][=O][pop][Ring1][#Branch][pop][=N][Ring1][P][pop][=C][Ring2][Ring1][#Branch]
| 0.001225
| 0.711298
| 56.36352
| 0.851082
| 2.825921
| -1.447251
| 3.0575
| 299.374
| 3
| 0
| 0.04
| 0.001039
| 0.145299
| 0.173228
| 0.174603
| 0.361582
| 0.30303
| 0.2107
| 0.086978
| 0.14638
| 0
| 0
| 0.054421
| 0.121644
| 0.063565
| 0.327777
| 0.408248
| 0.00107
| 0.168105
| 0
| 0.774123
| 0.369786
| 0.86034
|
C[C@@H]1CCCN(C(=O)CCCC(C)(C)C)[C@@H]1CN
|
C[C@@H]CCCNC=O)CCCCC)C)C))))))[C@@H]6CN
|
[C][C@@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][#C][C][N]
|
C2(=O)CCCC(C)(C)C.C[C@@H]1CCCN2[C@@H]13.C3N
|
[C][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][C][C][C][C][Branch][C][pop][Branch][C][pop][C][pop][CH1][Branch][C][N][pop][Ring2][Ring1][C]
| 0.009895
| 0.900805
| 34.439425
| 0.838259
| 3.239256
| -0.150158
| 2.7886
| 254.418
| 1
| 0
| 0
| 0.001593
| 0.04386
| 0.080645
| 0.090164
| 0.179272
| 0.197531
| 0.202483
| 0.14055
| 0.063938
| 0
| 0
| 0.010705
| 0.020787
| 0.02964
| 0.007477
| 0.00624
| 0.000004
| 0.000012
| 0
| 0.752791
| 0.337551
| 0.176974
|
CC[C@@H](NCc1ccnn1CC)c1ccc(C)cc1O
|
CC[C@@H]NCcccnn5CC)))))))))ccccC)cc6O
|
[C][C][C@@H1][Branch1][N][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O]
|
c16ccc(C)cc1O.c15ccnn14.CC[C@@H]26.N23.C35.C4C
|
[C][C][CH1][Branch][N][C][C][=C][C][=N][N][Branch][C][C][pop][Ring1][Branch][pop][C][=C][C][=C][Branch][C][pop][C][=C][Branch][O][pop][Ring1][#Branch]
| 0.001003
| 0.92402
| 79.884445
| 0.849705
| 2.90233
| -1.234955
| 3.15792
| 273.38
| 2
| 0
| 0
| 0.017053
| 0.175926
| 0.154472
| 0.155738
| 0.255556
| 0.486486
| 0.257947
| 0.055556
| 0.105936
| 0
| 0
| 0.016993
| 0.038693
| 0.051643
| 0.323029
| 0.145544
| 0.000046
| 0.043704
| 0
| 0.78852
| 0.391542
| 0.838681
|
COCCN(C)S(=O)(=O)NC(=O)/C=C(\C)COC
|
COCCNC)S=O)=O)NC=O)/C=C\C)COC
|
[C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][O][C]
|
N4(C)S(=O)(=O)N1.C1(=O)C=5.C=5(C)C3.C2C4.CO2.O3C
|
[C][O][C][C][N][Branch][C][pop][S][=Branch][=O][pop][=Branch][=O][pop][N][C][=Branch][=O][pop][/C][=C][Branch][\C][pop][C][O][C]
| 0.01011
| 0.957005
| 39.438734
| 0.606933
| 2.971386
| -0.723802
| -0.4817
| 280.346
| 0
| 0
| 0.01
| 0.000863
| 0.053571
| 0.072581
| 0.109244
| 0.233918
| 0.144578
| 0.112319
| 0.047782
| 0.040641
| 0
| 0.000107
| 0.497786
| 0.36689
| 0.000504
| 0.00672
| 0.000046
| 0
| 0.00167
| 0
| 0.753887
| 0.339207
| -1.781681
|
CN(C)C(=O)c1ccc(NCc2cc(O)ccc2Br)cc1
|
CNC)C=O)ccccNCcccO)ccc6Br)))))))))cc6
|
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Br][C][=C][Ring1][S]
|
c17cc(O)ccc1Br.c16ccc5cc1.CN3C.C36=O.N45.C47
|
[C][N][Branch][C][pop][C][=Branch][=O][pop][C][=C][C][=C][Branch][N][C][C][=C][C][Branch][O][pop][=C][C][=C][Branch][Br][pop][Ring1][#Branch][pop][C][=C][Ring2][Ring1][Ring1]
| 0.017608
| 0.980115
| 110.089045
| 0.888823
| 1.982014
| -1.062967
| 3.4686
| 349.228
| 2
| 0
| 0
| 0.00114
| 0.194444
| 0.152
| 0.201681
| 0.362573
| 0.405063
| 0.124488
| 0.041487
| 0.101728
| 0
| 0.000227
| 0.020053
| 0.053905
| 0.070981
| 0.25713
| 0.139633
| 0.000018
| 0.259931
| 0
| 0.788655
| 0.391746
| 2.159417
|
CC(C)NCCCNC(=O)c1cc(C2CC2)nc2ccc(F)cc12
|
CCC)NCCCNC=O)cccCCC3)))nccccF)cc%106
|
[C][C][Branch1][C][C][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][=C][Ring1][#Branch1]
|
c17cc8nc2ccc(F)cc12.C5CC6.CC4C.C37=O.C18CC1.N45.N36
|
[C][C][Branch][C][pop][N][C][C][C][N][C][=Branch][=O][pop][C][=C][C][Branch][C][C][C][Ring1][Ring1][pop][=N][C][=C][C][=C][Branch][F][pop][C][=C][Ring1][P][Ring1][#Branch]
| 0.004838
| 0.883215
| 107.324499
| 0.765902
| 2.233404
| -1.502821
| 3.3692
| 329.419
| 3
| 0
| 0
| 0.01861
| 0.131148
| 0.141791
| 0.142857
| 0.377778
| 0.325926
| 0.200456
| 0.102815
| 0.110155
| 0
| 0
| 0.025842
| 0.068381
| 0.082796
| 0.362143
| 0.40161
| 0.000012
| 0.018243
| 0
| 0.79514
| 0.401545
| 1.788516
|
Cn1nnc(C(=O)NC[C@@H]2CN(C(=O)CCCC(N)=O)CCO2)n1
|
CnnncC=O)NC[C@@H]CNC=O)CCCCN)=O))))))CCO6)))))))))n5
|
[C][N][N][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][N][=O][C][C][O][Ring1][=C][=N][Ring2][Ring1][#Branch1]
|
C4(=O)CCCC(N)=O.[C@@H]17CN4CCO1.Cn1nnc6n1.C36=O.N35.C57
|
[C][N][N][=N][C][Branch][C][=Branch][=O][pop][N][C][CH1][C][N][Branch][C][=Branch][=O][pop][C][C][C][C][Branch][N][pop][=O][pop][C][C][O][Ring1][P][pop][=N][Ring2][Ring1][=N]
| 0.058954
| 0.752371
| 86.01853
| 0.574234
| 3.222895
| -1.742522
| -2.1771
| 339.356
| 2
| 0
| 0.01
| 0.001302
| 0.061538
| 0.06993
| 0.093525
| 0.222222
| 0.102564
| 0.144144
| 0.065738
| 0.081651
| 0
| 0
| 0.655446
| 0.486878
| 0.000017
| 0.146997
| 0.120725
| 0
| 0.006051
| 0
| 0.777968
| 0.375596
| -3.265445
|
Nc1nc(C2CC2)ncc1C(=O)N1CCN2CCOC[C@H]2C1
|
NcncCCC3)))ncc6C=O)NCCNCCOC[C@H]6C%10
|
[N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2]
|
N13CCN2CCOC[C@H]2C1.Nc1nc5ncc14.C15CC1.C34=O
|
[N][C][=N][C][Branch][C][C][C][Ring1][Ring1][pop][=N][C][=C][Branch][C][=Branch][=O][pop][N][C][C][N][C][C][O][C][CH1][Branch][C][Ring1][=N][pop][Ring1][=Branch][pop][Ring1][N]
| 0.002319
| 0.71375
| 25.292314
| 0.833521
| 3.114958
| -1.554933
| 0.0928
| 303.366
| 4
| 0
| 0.03
| 0.089823
| 0.063492
| 0.064286
| 0.104478
| 0.333333
| 0.182456
| 0.182692
| 0.082353
| 0.083989
| 0
| 0
| 0.526238
| 0.514287
| 0.001601
| 0.120583
| 0.096425
| 0.000001
| 0.050573
| 0
| 0.778053
| 0.375724
| -1.553393
|
CO[C@@]1(C)C[C@H]1NC(=O)N1CC[C@]2(C)[C@H](C1)C2(Cl)Cl
|
CO[C@@]C)C[C@H]3NC=O)NCC[C@]C)[C@H]C6)C3Cl)Cl
|
[C][O][C@@][Branch1][C][C][C][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][Branch1][Branch1][C][Cl][Cl]
|
N14CC[C@]2(C)[C@H](C1)C2(Cl)Cl.[C@]15(C)C[C@H]16.C34=O.CO5.N36
|
[C][O][C][Branch][C][pop][C][CH1][Branch][N][C][=Branch][=O][pop][N][C][C][C][Branch][C][pop][CH1][Branch][C][Ring1][#Branch][pop][C][Branch][Cl][pop][Branch][Cl][pop][Ring1][Branch][pop][Ring1][Ring2]
| 0.007503
| 0.663077
| -14.007613
| 0.795986
| 4.568261
| 0.249728
| 2.3891
| 307.221
| 3
| 0
| 0
| 0.001892
| 0.02521
| 0.087302
| 0.079365
| 0.239316
| 0.137931
| 0.184282
| 0.146829
| 0.057375
| 0
| 0.000051
| 0.006782
| 0.008751
| 0.014942
| 0.006858
| 0.291111
| 0.000194
| 0.022273
| 0
| 0.751246
| 0.335217
| -1.696001
|
CC(=O)NC(C)(C)C(=O)N1C[C@@H](CNC(=O)C2CC2)[C@@H](C)C1
|
CC=O)NCC)C)C=O)NC[C@@H]CNC=O)CCC3))))))[C@@H]C)C5
|
[C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][Ring1][=N]
|
N14C[C@@H]9[C@@H](C)C1.C6(C)(C)C4=O.CC3=O.C58=O.C18CC1.N36.C79.N57
|
[C][C][=Branch][=O][pop][N][C][Branch][C][pop][Branch][C][pop][C][=Branch][=O][pop][N][C][CH1][Branch][C][N][C][=Branch][=O][pop][C][C][C][Ring1][Ring1][pop][CH1][Branch][C][pop][C][Ring1][S]
| 0.001172
| 0.9402
| 46.970129
| 0.777054
| 3.372282
| -0.961347
| 0.5218
| 309.41
| 2
| 0
| 0
| 0.000948
| 0.040323
| 0.074627
| 0.083333
| 0.213333
| 0.143369
| 0.155186
| 0.135873
| 0.063255
| 0
| 0
| 0.341556
| 0.387861
| 0.002793
| 0.008757
| 0.10957
| 0.000014
| 0.000484
| 0
| 0.756264
| 0.3428
| -1.563016
|
CC(C)(C)NCC(=O)N[C@@H]1C[C@H]1c1ccccc1F
|
CCC)C)NCC=O)N[C@@H]C[C@H]3cccccc6F
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
|
c16ccccc1F.CC3(C)C.C4C2=O.[C@@H]15C[C@H]16.N34.N25
|
[C][C][Branch][C][pop][Branch][C][pop][N][C][C][=Branch][=O][pop][N][CH1][C][CH1][Branch][C][=C][C][=C][C][=C][Branch][F][pop][Ring1][=Branch][pop][Ring1][Ring1]
| 0.002907
| 0.732147
| 63.780745
| 0.874939
| 2.98033
| -1.364129
| 2.1859
| 264.344
| 2
| 0
| 0
| 0.003054
| 0.108108
| 0.121951
| 0.151261
| 0.382716
| 0.514286
| 0.202578
| 0.094595
| 0.092364
| 0
| 0.000003
| 0.007794
| 0.00942
| 0.014431
| 0.120958
| 0.166811
| 0.000268
| 0.069186
| 0
| 0.761659
| 0.350952
| 0.067418
|
CN(C)c1ccc(C(=O)NC[C@H](CO)Cc2ccco2)cc1F
|
CNC)ccccC=O)NC[C@H]CO))Ccccco5))))))))))cc6F
|
[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][F]
|
c15ccc6cc1F.C4[C@@H](C7)CO.c17ccco1.CN5C.C36=O.N34
|
[C][N][Branch][C][pop][C][=C][C][=C][Branch][C][=Branch][=O][pop][N][C][CH1][Branch][C][O][pop][C][C][=C][C][=C][O][Ring1][Branch][pop][C][=C][Branch][F][pop][Ring2][Ring1][=Branch]
| 0.02625
| 0.645093
| 119.01468
| 0.8195
| 2.845948
| -1.278175
| 2.0657
| 320.364
| 2
| 0
| 0.03
| 0.000867
| 0.144068
| 0.136364
| 0.18254
| 0.417391
| 0.299625
| 0.230333
| 0.044944
| 0.098681
| 0
| 0
| 0.149748
| 0.216151
| 0.027149
| 0.297842
| 0.145179
| 0.085786
| 0.134877
| 0
| 0.791695
| 0.396339
| 0.144838
|
CCNC(=O)[C@@H](NC(=O)C(=O)Nc1cc(C)n(CCC#N)n1)C(C)C
|
CCNC=O)[C@@H]NC=O)C=O)NcccC)nCCC#N))))n5)))))))))CC)C
|
[C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][N][Branch1][Branch1][C][C][C][#N][N][=Ring1][#Branch2][C][Branch1][C][C][C]
|
C2(=O)[C@@H]6C(C)C.c17cc(C)n8n1.C3(=O)C4=O.C8CC#N.CC5.N25.N36.N47
|
[C][C][N][C][=Branch][=O][pop][CH1][Branch][N][C][=Branch][=O][pop][C][=Branch][=O][pop][N][C][C][=C][Branch][C][pop][N][Branch][C][C][C][#N][pop][N][=Ring1][=N][pop][C][Branch][C][pop][C]
| 0.003457
| 0.901505
| 85.723593
| 0.61124
| 3.048766
| -2.021481
| 0.3206
| 348.407
| 1
| 0
| 0
| 0.000723
| 0.086614
| 0.085106
| 0.093525
| 0.234097
| 0.190476
| 0.129395
| 0.060523
| 0.066676
| 0
| 0
| 0.663887
| 0.428535
| 0.002123
| 0.155856
| 0.006701
| 0
| 0.005569
| 0
| 0.776152
| 0.372852
| -1.315159
|
CCC[C@@H](C)S(=O)(=O)N(C)c1ccc(OCC)cc1
|
CCC[C@@H]C)S=O)=O)NC)ccccOCC)))cc6
|
[C][C][C][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2]
|
CCC[C@@H](C)S4(=O)=O.c15ccc3cc1.N45C.O23.C2C
|
[C][C][C][CH1][Branch][C][pop][S][=Branch][=O][pop][=Branch][=O][pop][N][Branch][C][pop][C][=C][C][=C][Branch][O][C][C][pop][C][=C][Ring1][N]
| 0.066904
| 0.977663
| 70.25092
| 0.773303
| 2.711868
| -0.986773
| 3.0399
| 285.409
| 1
| 0
| 0
| 0.000126
| 0.150943
| 0.212389
| 0.192982
| 0.453074
| 0.373333
| 0.246212
| 0.066667
| 0.120608
| 0
| 0
| 0.012076
| 0.022154
| 0.041424
| 0.148025
| 0.007647
| 0.000026
| 0.01457
| 0
| 0.758951
| 0.34686
| 0.984902
|
OCc1cn([C@@H]2CCCN([C@H]3CCc4cc(Cl)ccc43)C2)nn1
|
OCccn[C@@H]CCCN[C@H]CCcccCl)ccc69)))))))))C6))))))nn5
|
[O][C][C][=C][N][Branch2][Ring1][O][C@@H1][C][C][C][N][Branch1][P][C@H1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][S][N][=N][Ring2][Ring1][Branch1]
|
[C@@H]16CCCN([C@H]2CCc3cc(Cl)ccc32)C1.c15cn6nn1.OC5
|
[O][C][C][=C][N][Branch][CH1][C][C][C][N][Branch][CH1][C][C][C][=C][C][Branch][Cl][pop][=C][C][=C][Ring1][=N][Ring1][#Branch][pop][C][Ring2][Ring1][Ring1][pop][N][=N][Ring2][Ring1][O]
| 0.001567
| 0.566966
| 35.827343
| 0.938674
| 3.34331
| -0.968545
| 2.7482
| 332.835
| 4
| 0
| 0.02
| 0.385591
| 0.104
| 0.116788
| 0.142857
| 0.421652
| 0.325926
| 0.281046
| 0.07785
| 0.109212
| 0
| 0
| 0.034421
| 0.072776
| 0.039389
| 0.32249
| 0.125446
| 0.002333
| 0.106505
| 0
| 0.783566
| 0.384056
| 0.023971
|
O=[N+]([O-])c1ccc(-c2noc(CSC3CC3)n2)s1
|
O=[N+][O-])cccc-cnocCSCCC3)))))n5)))))s5
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C][S][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2][S][Ring1][#C]
|
O=[N+]([O-])c1ccc7s1.c17noc5n1.C16CC1.C45.S46
|
[O][=NH0+1][Branch][OH0-1][pop][C][=C][C][=C][Branch][C][=N][O][C][Branch][C][S][C][C][C][Ring1][Ring1][pop][=N][Ring1][=N][pop][S][Ring2][Ring1][C]
| 0.002148
| 0.749522
| 56.539297
| 0.619101
| 2.898171
| -2.550328
| 3.1019
| 283.334
| 3
| 0
| 0.03
| 0.000657
| 0.089286
| 0.122951
| 0.105691
| 0.2
| 0.190476
| 0.108696
| 0.073521
| 0.086736
| 0.06081
| 0.535261
| 0.263002
| 0.425355
| 0.075243
| 0.246718
| 0.306622
| 0.000456
| 0.00002
| 0
| 0.770097
| 0.363703
| 0.804615
|
CCN1CCC[C@@H](CNC(=O)[C@@H](N)CCCC#N)C1
|
CCNCCC[C@@H]CNC=O)[C@@H]N)CCCC#N)))))))))C6
|
[C][C][N][C][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][C][#N][C][Ring1][P]
|
C2(=O)[C@@H](N)CCCC#N.N13CCC[C@@H]5C1.CC3.C45.N24
|
[C][C][N][C][C][C][CH1][Branch][C][N][C][=Branch][=O][pop][CH1][Branch][N][pop][C][C][C][C][#N][pop][C][Ring2][Ring1][Ring2]
| 0.001812
| 0.723123
| 40.407658
| 0.669458
| 3.095788
| -0.88459
| 0.85568
| 266.389
| 1
| 0
| 0.01
| 0.00685
| 0.033333
| 0.05303
| 0.086614
| 0.318584
| 0.134831
| 0.155797
| 0.093333
| 0.054393
| 0
| 0
| 0.43249
| 0.416522
| 0.004785
| 0.007791
| 0.005569
| 0.000373
| 0.001125
| 0
| 0.759471
| 0.347645
| -0.99852
|
Cc1c(C(=O)N[C@@H]2CCC[C@H]2C)cnn1C(C)(C)C
|
CccC=O)N[C@@H]CCC[C@H]5C))))))))cnn5CC)C)C
|
[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][C][=N][N][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C]
|
Cc1c5cnn16.[C@@H]14CCC[C@H]1C.C6(C)(C)C.C35=O.N34
|
[C][C][=C][Branch][C][=Branch][=O][pop][N][CH1][C][C][C][CH1][Branch][C][pop][Ring1][Branch][pop][C][=N][N][Branch][C][Branch][C][pop][Branch][C][pop][C][pop][Ring1][P]
| 0.003041
| 0.842387
| 65.843303
| 0.891531
| 3.091756
| -1.525706
| 2.86492
| 263.385
| 2
| 0
| 0
| 0.004447
| 0.079646
| 0.096
| 0.088
| 0.239316
| 0.227642
| 0.200913
| 0.150912
| 0.074741
| 0
| 0
| 0.012365
| 0.021477
| 0.033164
| 0.142926
| 0.1128
| 0.000052
| 0.005288
| 0
| 0.76479
| 0.355683
| 0.407144
|
CO[C@@H]1CCCC[C@H]1C(=O)NCCNc1ccc(C#N)cn1
|
CO[C@@H]CCCC[C@H]6C=O)NCCNccccC#N))cn6
|
[C][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2]
|
c16ccc(C#N)cn1.[C@@H]13CCCC[C@H]17.C27=O.C4C5.CO3.N24.N56
|
[C][O][CH1][C][C][C][C][CH1][Branch][C][=Branch][=O][pop][N][C][C][N][C][=C][C][=C][Branch][C][#N][pop][C][=N][Ring1][O][pop][Ring1][=Branch]
| 0.002367
| 0.464992
| 89.980473
| 0.780814
| 3.166887
| -1.184699
| 1.68658
| 302.378
| 2
| 0
| 0.01
| 0.000862
| 0.080645
| 0.11194
| 0.112782
| 0.319559
| 0.266667
| 0.218244
| 0.095238
| 0.088409
| 0
| 0
| 0.541367
| 0.512929
| 0.017896
| 0.154088
| 0.132146
| 0.061365
| 0.064832
| 0
| 0.780065
| 0.378765
| -0.504522
|
CCOCC(=O)NC[C@H]1CCCN([C@H](C)c2nc(C)no2)C1
|
CCOCC=O)NC[C@H]CCCN[C@H]C)cncC)no5))))))C6
|
[C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][#C][C@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][=C]
|
[C@H]19CCCN7C1.c18nc(C)no1.C5C3=O.[C@H]78C.CC4.O45.N36.C69
|
[C][C][O][C][C][=Branch][=O][pop][N][C][CH1][C][C][C][N][Branch][CH1][Branch][C][pop][C][=N][C][Branch][C][pop][=N][O][Ring1][=Branch][pop][C][Ring1][P]
| 0.001516
| 0.843712
| 90.714692
| 0.817517
| 3.222271
| -2.367926
| 1.30372
| 310.398
| 2
| 0
| 0
| 0.008812
| 0.055556
| 0.104478
| 0.105263
| 0.322222
| 0.168421
| 0.194719
| 0.123457
| 0.083541
| 0
| 0
| 0.431191
| 0.409015
| 0.010434
| 0.168218
| 0.137325
| 0.004705
| 0.00124
| 0
| 0.769944
| 0.363472
| -0.837895
|
CNC(=O)CN1C[C@@H](O)[C@H](NC(=O)c2[nH]c(C)nc2C)C1
|
CNC=O)CNC[C@@H]O)[C@H]NC=O)c[nH]cC)nc5C))))))))C5
|
[C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][Ring1][S]
|
N15C[C@@H]6[C@H](O)C1.c17[nH]c(C)nc1C.C3(=O)C5.C47=O.CN3.N46
|
[C][N][C][=Branch][=O][pop][C][N][C][CH1][Branch][O][pop][CH1][Branch][N][C][=Branch][=O][pop][C][N][C][Branch][C][pop][=N][C][Branch][C][pop][=Ring1][=Branch][pop][C][Ring2][Ring1][Ring1]
| 0.008801
| 0.789844
| 34.525855
| 0.542933
| 3.633292
| -1.314154
| -1.45256
| 295.343
| 2
| 0
| 0.01
| 0.006119
| 0.07563
| 0.125984
| 0.100775
| 0.266667
| 0.177778
| 0.154351
| 0.116169
| 0.08662
| 0
| 0.000002
| 0.6756
| 0.47487
| 0.000082
| 0.143969
| 0.135464
| 0
| 0.017983
| 0
| 0.773644
| 0.369063
| -3.252666
|
C[C@]1(C2CCN(CC(=O)N3CCNC3=O)CC2)NC(=O)NC1=O
|
C[C@]CCCNCC=O)NCCNC5=O))))))))CC6))))))NC=O)NC5=O
|
[C][C@][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][#C][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][Branch1][=O]
|
C[C@]16NC(=O)NC1=O.C16CCN5CC1.N14CCNC1=O.C5C4=O
|
[C][C][Branch][C][C][C][N][Branch][C][C][=Branch][=O][pop][N][C][C][N][C][=Branch][=O][pop][Ring1][Branch][pop][C][C][Ring2][Ring1][C][pop][N][C][=Branch][=O][pop][N][C][=Branch][=O][pop][Ring2][Ring1][O]
| 0.009302
| 0.509714
| 32.746866
| 0.567982
| 3.277994
| -1.247184
| -1.1517
| 323.353
| 3
| 0
| 0.02
| 0.003019
| 0.054688
| 0.119403
| 0.128788
| 0.290323
| 0.105611
| 0.162452
| 0.109812
| 0.098725
| 0
| 0
| 0.631858
| 0.519527
| 0.000156
| 0.006716
| 0.304997
| 0
| 0.021118
| 0
| 0.759553
| 0.347769
| -2.616647
|
CC(C)Oc1cc(CN(CC[C@@H]2CCOC2=O)C2CC2)ccn1
|
CCC)OcccCNCC[C@@H]CCOC5=O))))))))CCC3)))))ccn6
|
[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][Branch1][O][C][C][C@@H1][C][C][O][C][Ring1][Branch1][=O][C][C][C][Ring1][Ring1][=C][C][=N][Ring2][Ring1][Ring1]
|
c14cc9ccn1.[C@@H]18CCOC1=O.CC3C.N567.C6C8.C17CC1.O34.C59
|
[C][C][Branch][C][pop][O][C][=C][C][Branch][C][N][Branch][C][C][CH1][C][C][O][C][=Branch][=O][pop][Ring1][Branch][pop][C][C][C][Ring1][Ring1][pop][=C][C][=N][Ring2][Ring1][=Branch]
| 0.001236
| 0.524354
| 68.340498
| 0.689935
| 3.190121
| -0.794357
| 2.7864
| 318.417
| 3
| 0
| 0.03
| 0.009257
| 0.088
| 0.143939
| 0.136364
| 0.355556
| 0.243728
| 0.288557
| 0.131991
| 0.112709
| 0
| 0
| 0.026059
| 0.050902
| 0.040029
| 0.139045
| 0.343672
| 0.000119
| 0.002613
| 0
| 0.769836
| 0.363307
| 0.23439
|
COc1cc(NC(=O)[C@H](C)C(C)C)ccc1S(=O)(=O)N(C)C
|
COcccNC=O)[C@H]C)CC)C)))))ccc6S=O)=O)NC)C
|
[C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C]
|
c13cc5ccc1S4(=O)=O.C2(=O)[C@H](C)C(C)C.N4(C)C.CO3.N25
|
[C][O][C][=C][C][Branch][N][C][=Branch][=O][pop][CH1][Branch][C][pop][C][Branch][C][pop][C][pop][=C][C][=C][Branch][S][=Branch][=O][pop][=Branch][=O][pop][N][Branch][C][pop][C][pop][Ring1][P]
| 0.003076
| 0.967396
| 84.226067
| 0.86821
| 2.5933
| -1.300239
| 2.1761
| 328.434
| 1
| 0
| 0
| 0.000182
| 0.132743
| 0.117188
| 0.193277
| 0.412121
| 0.345679
| 0.149533
| 0.068041
| 0.097701
| 0
| 0
| 0.30025
| 0.321813
| 0.027564
| 0.123688
| 0.006982
| 0.047299
| 0.008272
| 0
| 0.771103
| 0.365222
| 0.524917
|
CCc1nc(N)sc1C(=O)OCCOCCC(C)C
|
CCcncN)sc5C=O)OCCOCCCC)C
|
[C][C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][O][C][C][C][Branch1][C][C][C]
|
c17nc(N)sc16.C5CC(C)C.C26=O.C3C4.CC7.O23.O45
|
[C][C][C][N][=C][Branch][N][pop][S][C][Branch][C][=Branch][=O][pop][O][C][C][O][C][C][C][Branch][C][pop][C][pop][=Ring1][=Branch]
| 0.011895
| 0.954811
| 82.093495
| 0.58683
| 2.503085
| -1.039812
| 2.5072
| 286.397
| 1
| 0
| 0
| 0.001114
| 0.060345
| 0.086614
| 0.07874
| 0.292398
| 0.283333
| 0.173592
| 0.072548
| 0.052179
| 0
| 0.000001
| 0.226836
| 0.290743
| 0.041158
| 0.137101
| 0.008076
| 0.042992
| 0.013804
| 0
| 0.7764
| 0.373227
| 0.863992
|
C[C@H]1CCN(CCNC(=O)[C@@H](N)c2cscn2)C1
|
C[C@H]CCNCCNC=O)[C@@H]N)ccscn5))))))))))C5
|
[C][C@H1][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][P]
|
C[C@H]1CCN4C1.C3(=O)[C@H]6N.c16cscn1.C4C5.N35
|
[C][CH1][C][C][N][Branch][C][C][N][C][=Branch][=O][pop][CH1][Branch][N][pop][C][=C][S][C][=N][Ring1][Branch][pop][C][Ring2][Ring1][Ring2]
| 0.003255
| 0.589342
| 36.895817
| 0.820198
| 3.423285
| -1.734607
| 0.6009
| 268.386
| 2
| 0
| 0
| 0.008804
| 0.070175
| 0.087302
| 0.123967
| 0.324324
| 0.246914
| 0.144044
| 0.118678
| 0.070165
| 0
| 0.000084
| 0.255007
| 0.288943
| 0.00306
| 0.132452
| 0.1128
| 0.000207
| 0.0144
| 0
| 0.767487
| 0.359757
| -1.569058
|
Cn1cnc(C(=O)N2CCCO[C@@H](CNC(=O)Cn3cnnn3)C2)c1
|
CncncC=O)NCCCO[C@@H]CNC=O)Cncnnn5)))))))))C7))))))))c5
|
[C][N][C][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][O][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch2]
|
N14CCCO[C@@H]9C1.Cn1cnc7c1.n18cnnn1.C5(=O)C8.C47=O.C69.N56
|
[C][N][C][=N][C][Branch][C][=Branch][=O][pop][N][C][C][C][O][CH1][Branch][C][N][C][=Branch][=O][pop][C][N][C][=N][N][=N][Ring1][Branch][pop][C][Ring2][Ring1][Ring2][pop][=C][Ring2][Ring1][=C]
| 0.001101
| 0.833997
| 105.605812
| 0.694646
| 3.24671
| -2.375684
| -1.5459
| 348.367
| 3
| 0
| 0.02
| 0.001952
| 0.067164
| 0.089655
| 0.121429
| 0.260652
| 0.138365
| 0.177197
| 0.062278
| 0.093878
| 0
| 0
| 0.697351
| 0.505511
| 0.000069
| 0.367315
| 0.322031
| 0
| 0.013198
| 0
| 0.786937
| 0.389149
| -6.350193
|
CCO[C@H]1CCCN(C(=O)CCCOCCc2ccccc2)C1
|
CCO[C@H]CCCNC=O)CCCOCCcccccc6)))))))))))))C6
|
[C][C][O][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2]
|
[C@H]17CCCN3C1.C3(=O)CCC5.c18ccccc1.C6C8.CC4.O47.O56
|
[C][C][O][CH1][C][C][C][N][Branch][C][=Branch][=O][pop][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch][pop][C][Ring2][Ring1][#Branch]
| 0.001739
| 0.862497
| 150.386795
| 0.656737
| 2.50986
| -1.003666
| 3.0534
| 319.445
| 2
| 0
| 0
| 0.000709
| 0.086614
| 0.116788
| 0.169231
| 0.421652
| 0.272401
| 0.26178
| 0.07785
| 0.112855
| 0
| 0
| 0.003828
| 0.007322
| 0.036328
| 0.142479
| 0.172684
| 0
| 0.000048
| 0
| 0.755994
| 0.342391
| 1.236669
|
C[C@@]1(CNC(=O)c2cc(-c3cccc(Cl)c3)on2)CCCO1
|
C[C@@]CNC=O)ccc-cccccCl)c6))))))on5))))))))CCCO5
|
[C][C@@][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][N][=Ring1][N][C][C][C][O][Ring2][Ring1][Branch1]
|
c18cccc(Cl)c1.C[C@@]17CCCO1.c16cc8on1.C46=O.C57.N45
|
[C][C][Branch][C][N][C][=Branch][=O][pop][C][C][=C][Branch][C][=C][C][=C][C][Branch][Cl][pop][=C][Ring1][#Branch][pop][O][N][=Ring1][#C][pop][C][C][C][O][Ring2][Ring1][O]
| 0.000861
| 0.142234
| 128.750347
| 0.938475
| 2.993844
| -1.273061
| 3.2939
| 320.776
| 3
| 0
| 0
| 0.000371
| 0.135593
| 0.155039
| 0.147287
| 0.405797
| 0.249084
| 0.160256
| 0.070205
| 0.106915
| 0
| 0.000158
| 0.078112
| 0.183045
| 0.082575
| 0.283981
| 0.384111
| 0.000674
| 0.250024
| 0
| 0.775963
| 0.372566
| 0.823694
|
Cc1[nH]nc(C(=O)NC[C@@H](CN(C)C)c2ccc(Cl)cc2)c1O
|
Cc[nH]ncC=O)NC[C@@H]CNC)C)))ccccCl)cc6))))))))))c5O
|
[C][C][NH1][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][Branch1][O]
|
Cc1[nH]nc6c1O.c17ccc(Cl)cc1.C4[C@H]7C5.C36=O.N5(C)C.N34
|
[C][C][N][N][=C][Branch][C][=Branch][=O][pop][N][C][CH1][Branch][C][N][Branch][C][pop][C][pop][C][=C][C][=C][Branch][Cl][pop][C][=C][Ring1][#Branch][pop][C][Branch][O][pop][=Ring2][Ring1][O]
| 0.003558
| 0.937139
| 67.773461
| 0.754695
| 3.087649
| -1.318902
| 2.15232
| 336.823
| 2
| 0
| 0.02
| 0.059752
| 0.145299
| 0.192
| 0.174603
| 0.361582
| 0.321839
| 0.183066
| 0.057471
| 0.099829
| 0
| 0
| 0.394813
| 0.432664
| 0.028943
| 0.29905
| 0.163108
| 0.157246
| 0.1048
| 0
| 0.791274
| 0.395702
| -0.084748
|
NC(=O)C1(C(=O)N2CC[C@H]3[C@@H](CCN3C(=O)c3ncccn3)C2)CC1
|
NC=O)CC=O)NCC[C@H][C@@H]CCN5C=O)cncccn6))))))))))C6)))))))CC3
|
[N][C][=Branch1][C][=O][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Branch2][Ring1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P][C][C][Ring2][Ring1][=Branch1]
|
N14CC[C@H]2[C@@H](CCN25)C1.c16ncccn1.C178CC1.NC7=O.C48=O.C56=O
|
[N][C][=Branch][=O][pop][C][Branch][C][=Branch][=O][pop][N][C][C][CH1][CH1][Branch][C][C][N][Branch][C][=Branch][=O][pop][C][=N][C][=C][C][=N][Ring1][=Branch][pop][Ring1][Branch][pop][C][Ring2][Ring1][Ring2][pop][C][C][Ring2][Ring1][N]
| 0.001216
| 0.74317
| 46.603893
| 0.764823
| 3.546341
| -1.085275
| -0.1949
| 343.387
| 4
| 0
| 0.01
| 0.010054
| 0.068182
| 0.075862
| 0.107143
| 0.252525
| 0.15534
| 0.217327
| 0.087228
| 0.084533
| 0
| 0
| 0.699727
| 0.588716
| 0.000961
| 0.153895
| 0.114584
| 0
| 0.068424
| 0
| 0.762129
| 0.351661
| -2.271518
|
CC(C)c1nnnn1CC(=O)N[C@@H]1CN(C(=O)C#CC2CC2)C[C@@H]1O
|
CCC)cnnnn5CC=O)N[C@@H]CNC=O)C#CCCC3))))))C[C@@H]5O
|
[C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][N][O]
|
[C@@H]15CN4C[C@@H]1O.C4(=O)C#CC1CC1.c17nnnn16.C6C3=O.CC7C.N35
|
[C][C][Branch][C][pop][C][=N][N][=N][N][Branch][C][C][=Branch][=O][pop][N][CH1][C][N][Branch][C][=Branch][=O][pop][C][#C][C][C][C][Ring1][Ring1][pop][C][CH1][Branch][O][pop][Ring1][#C][pop][Ring1][Branch]
| 0.004243
| 0.713109
| 60.830817
| 0.669125
| 3.930232
| -1.437682
| -1.1022
| 346.391
| 3
| 0
| 0.01
| 0.002706
| 0.044776
| 0.068966
| 0.084507
| 0.196078
| 0.156863
| 0.149104
| 0.140469
| 0.066899
| 0
| 0
| 0.626665
| 0.471691
| 0.000146
| 0.163108
| 0.28545
| 0
| 0.021128
| 0
| 0.771769
| 0.366229
| -3.364646
|
C#CCCCCC(=O)NCC1(NC(=O)CCc2ccsc2)CCC1
|
C#CCCCCC=O)NCCNC=O)CCcccsc5)))))))))CCC4
|
[C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][=C]
|
C#CCCCCC3=O.C167CCC1.C4(=O)CC8.c18ccsc1.N35.C57.N46
|
[C][#C][C][C][C][C][C][=Branch][=O][pop][N][C][C][Branch][N][C][=Branch][=O][pop][C][C][C][C][=C][S][C][=Ring1][Branch][pop][C][C][C][Ring1][P]
| 0.002903
| 0.635987
| 110.840533
| 0.505286
| 2.770419
| -1.070813
| 3.0294
| 346.496
| 2
| 0
| 0.04
| 0.00401
| 0.05303
| 0.107914
| 0.092857
| 0.293963
| 0.173333
| 0.183372
| 0.049822
| 0.064657
| 0
| 0
| 0.045686
| 0.101232
| 0.056824
| 0.123116
| 0.124962
| 0.000125
| 0.001717
| 0
| 0.76558
| 0.356876
| 0.907336
|
O=C(CN1CCc2ccc(O)cc2CC1)N1CCNC1=O
|
O=CCNCCccccO)cc6CC%11))))))))))))NCCNC5=O
|
[O][=C][Branch2][Ring1][Ring2][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][N][N][C][C][N][C][Ring1][Branch1][=O]
|
N14CCc2ccc(O)cc2CC1.N13CCNC1=O.O=C3C4
|
[O][=C][Branch][C][N][C][C][C][=C][C][=C][Branch][O][pop][C][=C][Branch][C][C][Ring1][#C][pop][Ring1][#Branch][pop][N][C][C][N][C][=Branch][=O][pop][Ring1][Branch]
| 0.003421
| 0.914556
| 55.13642
| 0.823541
| 2.337411
| -0.980442
| 0.3446
| 289.335
| 3
| 0
| 0.02
| 0.4361
| 0.110169
| 0.149606
| 0.188525
| 0.40118
| 0.373984
| 0.194305
| 0.058325
| 0.128254
| 0
| 0.000029
| 0.280939
| 0.35681
| 0.0023
| 0.116821
| 0.350643
| 0.000028
| 0.127618
| 0
| 0.768
| 0.360533
| -3.941237
|
Cn1cc(NC(=O)NC2(c3ccccc3)CCCC2)cn1
|
CnccNC=O)NCcccccc6))))))CCCC5))))))))cn5
|
[C][N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][C][=N][Ring2][Ring1][Ring2]
|
Cn1cc7cn1.C168CCCC1.c18ccccc1.C45=O.N47.N56
|
[C][N][C][=C][Branch][N][C][=Branch][=O][pop][N][C][Branch][C][=C][C][=C][C][=C][Ring1][=Branch][pop][C][C][C][C][Ring1][=C][pop][C][=N][Ring2][Ring1][#Branch]
| 0.024662
| 0.896698
| 103.681249
| 0.909894
| 2.34569
| -1.950154
| 3.0111
| 284.363
| 3
| 0
| 0.05
| 0.001294
| 0.128205
| 0.105263
| 0.186992
| 0.367816
| 0.272727
| 0.181969
| 0.067363
| 0.112396
| 0
| 0.000002
| 0.054873
| 0.118941
| 0.056644
| 0.316228
| 0.362143
| 0.002122
| 0.159797
| 0
| 0.771655
| 0.366057
| 1.404139
|
CC1CCN(C(=O)[C@H](C)Nc2ccccc2O[C@@H](C)C#N)CC1
|
CCCCNC=O)[C@H]C)Ncccccc6O[C@@H]C)C#N)))))))))))))CC6
|
[C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][#N][C][C][Ring2][Ring1][=Branch1]
|
CC1CCN3CC1.c17ccccc15.C3(=O)[C@@H]6C.[C@H]4(C)C#N.N67.O45
|
[C][C][C][C][N][Branch][C][=Branch][=O][pop][CH1][Branch][C][pop][N][C][=C][C][=C][C][=C][Branch][O][CH1][Branch][C][pop][C][#N][pop][Ring1][=Branch][pop][C][C][Ring2][Ring1][N]
| 0.000533
| 0.219334
| 99.84544
| 0.906776
| 3.045254
| -1.532395
| 3.03638
| 315.417
| 2
| 0
| 0
| 0.002835
| 0.08871
| 0.119403
| 0.18254
| 0.358543
| 0.299625
| 0.224861
| 0.146121
| 0.11367
| 0
| 0
| 0.096909
| 0.210642
| 0.072125
| 0.157893
| 0.149564
| 0.000701
| 0.008463
| 0
| 0.761004
| 0.349962
| 0.582475
|
COCc1noc(CN2CC[C@H](C)[C@@H](NC(=O)c3cc[nH]c3C)C2)n1
|
COCcnocCNCC[C@H]C)[C@@H]NC=O)ccc[nH]c5C))))))))C6)))))))n5
|
[C][O][C][C][=N][O][C][Branch2][Ring1][N][C][N][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1]
|
N16CC[C@H](C)[C@@H]7C1.c19noc%10n1.c18cc[nH]c1C.C48=O.CO5.C59.C6%10.N47
|
[C][O][C][C][=N][O][C][Branch][C][N][C][C][CH1][Branch][C][pop][CH1][Branch][N][C][=Branch][=O][pop][C][C][=C][N][C][Branch][C][pop][=Ring1][Branch][pop][C][Ring2][Ring1][Ring1][pop][=N][Ring2][Ring1][N]
| 0.004376
| 0.67471
| 92.317572
| 0.821841
| 3.56501
| -1.768672
| 1.49292
| 347.419
| 3
| 0
| 0.04
| 0.015378
| 0.092308
| 0.145985
| 0.138686
| 0.3125
| 0.213333
| 0.227205
| 0.111111
| 0.109249
| 0
| 0
| 0.686712
| 0.531329
| 0.014705
| 0.368782
| 0.406638
| 0.002147
| 0.003448
| 0
| 0.777804
| 0.375348
| -1.117181
|
Cc1[nH]c2ccccc2c1CCNC(=O)NCc1cnc(C2CC2)o1
|
Cc[nH]cccccc6c9CCNC=O)NCccncCCC3)))o5
|
[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2]
|
Cc1[nH]c2ccccc2c18.c17cnc9o1.C8C5.C34=O.C19CC1.N35.N46.C67
|
[C][C][N][C][=C][C][=C][C][=C][Branch][C][Branch][C][C][N][C][=Branch][=O][pop][N][C][C][=C][N][=C][Branch][C][C][C][Ring1][Ring1][pop][O][Ring1][O][pop][=Ring1][N][pop][Ring1][=Branch]
| 0.017984
| 0.555378
| 120.915548
| 0.644129
| 2.576382
| -1.159177
| 3.38362
| 338.411
| 4
| 0
| 0.03
| 0.004982
| 0.134921
| 0.161765
| 0.171642
| 0.349206
| 0.242424
| 0.185693
| 0.06858
| 0.151935
| 0
| 0
| 0.255087
| 0.513567
| 0.117312
| 0.116334
| 0.169137
| 0.000253
| 0.073938
| 0
| 0.784394
| 0.385307
| 1.387088
|
COC[C@H](O)CNC[C@@H](O)CN(C)C(=O)c1ccn(C)n1
|
COC[C@H]O)CNC[C@@H]O)CNC)C=O)cccnC)n5
|
[C][O][C][C@H1][Branch1][C][O][C][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1]
|
c17ccn(C)n1.C3[C@H](O)C4.C5[C@@H](O)C6.N26C.C27=O.CO3.N45
|
[C][O][C][CH1][Branch][O][pop][C][N][C][CH1][Branch][O][pop][C][N][Branch][C][pop][C][=Branch][=O][pop][C][C][=C][N][Branch][C][pop][N][=Ring1][=Branch]
| 0.017166
| 0.912713
| 61.92913
| 0.510484
| 3.379135
| -1.671325
| -1.5501
| 300.359
| 1
| 0
| 0
| 0.0026
| 0.07563
| 0.091603
| 0.109375
| 0.215054
| 0.305221
| 0.17094
| 0.061728
| 0.06695
| 0
| 0
| 0.68405
| 0.484909
| 0.000067
| 0.134033
| 0.006744
| 0
| 0.003141
| 0
| 0.772153
| 0.366808
| -3.015751
|
CN1CC[C@@H](C(=O)N[C@@H]2CN(CCCO)C[C@@H]2O)S1(=O)=O
|
CNCC[C@@H]C=O)N[C@@H]CNCCCO))))C[C@@H]5O))))))))S5=O)=O
|
[C][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][Branch1][C][C][C][O][C][C@@H1][Ring1][=Branch2][O][S][Ring2][Ring1][C][=Branch1][C][=O][=O]
|
CN1CC[C@@H]6S1(=O)=O.[C@@H]15CN4C[C@@H]1O.C4CCO.C36=O.N35
|
[C][N][C][C][CH1][Branch][C][=Branch][=O][pop][N][CH1][C][N][Branch][C][C][C][O][pop][C][CH1][Branch][O][pop][Ring1][N][pop][S][=Branch][=O][pop][=Branch][=O][pop][Ring2][Ring1][Branch]
| 0.009872
| 0.883907
| -2.266511
| 0.519059
| 4.271585
| -0.411236
| -2.436
| 321.399
| 2
| 0
| 0.04
| 0.002602
| 0.032258
| 0.067164
| 0.11811
| 0.307692
| 0.177778
| 0.147059
| 0.113999
| 0.07646
| 0
| 0
| 0.639505
| 0.50634
| 0.000009
| 0.007882
| 0.098712
| 0
| 0.001848
| 0
| 0.756406
| 0.343013
| -4.704093
|
COc1ccc(CNCCCNC(=O)[C@]23CCCC[C@@H]2C3)cn1
|
COccccCNCCCNC=O)[C@]CCCC[C@@H]6C7))))))))))))))cn6
|
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][N][C][=Branch1][C][=O][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1]
|
c15ccc%10cn1.[C@]129CCCC[C@@H]1C2.C7CC8.C49=O.CO5.C6%10.N67.N48
|
[C][O][C][=C][C][=C][Branch][C][N][C][C][C][N][C][=Branch][=O][pop][C][C][C][C][C][CH1][Branch][C][Ring1][#Branch][pop][Ring1][=Branch][pop][C][=N][Ring2][Ring1][O]
| 0.004891
| 0.628208
| 58.682048
| 0.722071
| 3.263349
| -0.518486
| 2.2664
| 317.433
| 3
| 0
| 0.03
| 0.005641
| 0.078125
| 0.141791
| 0.109489
| 0.309333
| 0.272401
| 0.296693
| 0.092884
| 0.084749
| 0
| 0
| 0.1064
| 0.177214
| 0.029639
| 0.146997
| 0.377964
| 0.004238
| 0.000834
| 0
| 0.775885
| 0.372448
| -0.216005
|
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