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ZINC_1M-raw

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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
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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
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26.797665
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3.483901
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337.336
3
0
0.03
0.001472
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0
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0.491041
0.000008
0.007153
0.330719
0
0.033626
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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
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281.29
0
0
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0.632233
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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
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-1.0293
283.328
2
0
0.02
0.002779
0.05
0.119048
0.157025
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0.102034
0
0.000004
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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
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289.353
2
0
0
0.001803
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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
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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]
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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
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0.01
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CC(C)=CCN1CCCO[C@H](CNC(=O)C2CC3(CC3)C2)C1
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[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
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306.45
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0.007278
0.264135
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0.000011
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0.755376
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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
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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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