smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NN1SC(=O)C(CC=C)=C1
|
C=CCc1cn(N)sc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1cc[nH]s1
| 156.21
| 42.6304
| 0.3521
| 4
| 1
| 18
| 48.02
|
CC(C)=CC1=CC(N)=CS1
|
CC(C)=Cc1cc(N)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 153.25
| 48.0564
| 2.7535
| 2
| 1
| 21
| 26.02
|
CC1(C)CNC2=NSC=C12
|
CC1(C)CNc2nscc21
| false
|
CC1(C)CCC2CCCC21
|
c1snc2c1CCN2
| 154.238
| 43.6297
| 1.8462
| 3
| 1
| 20
| 24.92
|
OC1=CN2CCNC2=C1Cl
|
Oc1cn2c(c1Cl)NCC2
| false
|
CC1CC2CCCC2C1C
|
c1cc2n(c1)CCN2
| 158.588
| 39.5965
| 1.2726
| 3
| 2
| 17
| 37.19
|
CC(C)(C)CNS(N)(=O)=O
|
CC(C)(C)CNS(N)(=O)=O
| true
|
CC(C)(C)CCC(C)(C)C
| 166.246
| 40.5649
| -0.1744
| 2
| 2
| 24
| 72.19
|
|
ClC1=CC(=O)NC=CC1=N
|
N=c1cc[nH]c(=O)cc1Cl
| false
|
CC1CCCC(C)C(C)C1
|
N=c1cc[nH]c(=O)cc1
| 156.572
| 37.9274
| 0.50777
| 2
| 2
| 15
| 56.71
|
NC=CS(=O)(=O)C(=C)C=O
|
C=C(C=O)S(=O)(=O)C=CN
| false
|
CCCC(C)(C)C(C)CC
| 161.182
| 37.4512
| -0.4563
| 4
| 1
| 17
| 77.23
|
|
CN1CC(CS1(=O)=O)C#C
|
C#CC1CN(C)S(=O)(=O)C1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CCCN1
| 159.21
| 38.7398
| -0.489
| 2
| 0
| 19
| 37.38
|
COC(C)CN(N)C(N)=S
|
COC(C)CN(N)C(N)=S
| true
|
CCC(C)CC(C)C(C)C
| 163.246
| 44.1498
| -0.5594
| 3
| 2
| 23
| 64.51
|
|
C=C1NS(=O)(=O)CC11CC1
|
C=C1NS(=O)(=O)CC12CC2
| false
|
CC1CC(C)(C)CC12CC2
|
C=C1NS(=O)(=O)CC12CC2
| 159.21
| 37.7295
| 0.2133
| 2
| 1
| 19
| 46.17
|
O=C1C2CS(=O)(=O)CC1O2
|
O=C1C2CS(=O)(=O)CC1O2
| true
|
CC1C2CC1CC(C)(C)C2
|
O=C1C2CS(=O)(=O)CC1O2
| 162.166
| 32.3218
| -1.2487
| 4
| 0
| 16
| 60.44
|
CCC(C=C)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(C=C)CC
| false
|
CCC(CC)C(C)(C)CC
| 158.222
| 42.0288
| 0.9565
| 2
| 0
| 20
| 34.14
|
|
O=S1(=O)CN=C(NO1)C#C
|
C#CC1=NCS(=O)(=O)ON1
| false
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)CN=CNO1
| 160.154
| 34.2755
| -1.1598
| 5
| 1
| 14
| 67.76
|
NC1=C2C(Cl)=COC2=CO1
|
Nc1occ2occ(Cl)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2cocc2o1
| 157.556
| 37.9024
| 2.2614
| 3
| 1
| 14
| 52.3
|
CCOC1=CNC(=S)NC1
|
CCOC1=CNC(=S)NC1
| true
|
CCCC1CCC(C)CC1
|
S=C1NC=CCN1
| 158.226
| 43.4454
| 0.342
| 2
| 2
| 20
| 33.29
|
CC1=NSN=C1C(C)(C)O
|
Cc1nsnc1C(C)(C)O
| false
|
CC1CCCC1C(C)(C)C
|
c1cnsn1
| 158.226
| 39.8908
| 1.07392
| 4
| 1
| 20
| 46.01
|
NCC1C2CNS(=O)(=O)C12
|
NCC1C2CNS(=O)(=O)C12
| true
|
CCC1C2CCC(C)(C)C12
|
O=S1(=O)NCC2CC21
| 162.214
| 36.7449
| -1.5073
| 3
| 2
| 20
| 72.19
|
CCC(O)C1=C(Cl)C=CO1
|
CCC(O)c1occc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1ccoc1
| 160.6
| 38.9688
| 2.3764
| 2
| 1
| 19
| 33.37
|
CN1NC2CC2(N)S1(=O)=O
|
CN1NC2CC2(N)S1(=O)=O
| true
|
CC1CC2CC2(C)C1(C)C
|
O=S1(=O)NNC2CC21
| 163.202
| 35.1419
| -1.8065
| 4
| 2
| 19
| 75.43
|
CC1(CO1)C1=C(Cl)C=CS1
|
CC1(c2sccc2Cl)CO1
| false
|
CC1CCCC1C1(C)CC1
|
c1csc(C2CO2)c1
| 174.652
| 42.633
| 2.6469
| 2
| 0
| 17
| 12.53
|
NN=C1ON2C=CSC2=C1
|
NN=c1cc2sccn2o1
| false
|
CCC1CC2CCCC2C1
|
N=c1cc2sccn2o1
| 155.182
| 37.2904
| 0.3682
| 5
| 1
| 15
| 55.93
|
CC1(C)CS(=O)(=O)C1C#C
|
C#CC1C(C)(C)CS1(=O)=O
| false
|
CCC1C(C)(C)CC1(C)C
|
O=S1(=O)CCC1
| 158.222
| 40.1888
| 0.4428
| 2
| 0
| 20
| 34.14
|
CC1N(C=C)C=NS1(=O)=O
|
C=CN1C=NS(=O)(=O)C1C
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CNC=N1
| 160.198
| 38.9098
| 0.1496
| 3
| 0
| 18
| 49.74
|
OCC1=CC(=C)OS1(=O)=O
|
C=C1C=C(CO)S(=O)(=O)O1
| false
|
CCC1CC(C)CC1(C)C
|
C=C1C=CS(=O)(=O)O1
| 162.166
| 34.3136
| -0.2637
| 4
| 1
| 16
| 63.6
|
CS(=O)(=O)C(C=C)=CCO
|
C=CC(=CCO)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 162.21
| 40.2096
| 0.0932
| 3
| 1
| 20
| 54.37
|
|
CC1=NCCCS(=O)(=O)N1
|
CC1=NCCCS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)CCCN=CN1
| 162.214
| 39.5155
| -0.2721
| 3
| 1
| 20
| 58.53
|
CCC1=C(Cl)C(NC)=CO1
|
CCc1occ(NC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1ccoc1
| 159.616
| 42.6427
| 2.5371
| 2
| 1
| 20
| 25.17
|
CNC1=CSC(COC)=N1
|
CNc1csc(COC)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 158.226
| 42.3737
| 1.3312
| 4
| 1
| 20
| 34.15
|
C=C1OCC2CN2S1(=O)=O
|
C=C1OCC2CN2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
C=C1OCC2CN2S1(=O)=O
| 161.182
| 34.5058
| -0.4982
| 3
| 0
| 17
| 46.38
|
NC1CC(=C)NS(=O)(=O)C1
|
C=C1CC(N)CS(=O)(=O)N1
| false
|
CC1CC(C)CC(C)(C)C1
|
C=C1CCCS(=O)(=O)N1
| 162.214
| 38.6549
| -0.8495
| 3
| 2
| 20
| 72.19
|
CCC1=NSN(C=O)C1=N
|
CCc1nsn(C=O)c1=N
| false
|
CCC1CCC(CC)C1C
|
N=c1cns[nH]1
| 157.198
| 37.4852
| 0.02477
| 5
| 1
| 17
| 58.74
|
C1CC2OC1C1=C2C=NS1
|
c1nsc2c1C1CCC2O1
| false
|
C1CC2C3CCC(C3)C2C1
|
c1nsc2c1C1CCC2O1
| 153.206
| 37.915
| 2.0493
| 3
| 0
| 17
| 22.12
|
C=CCC1=CCS(=O)(=O)O1
|
C=CCC1=CCS(=O)(=O)O1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CC=CO1
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
CNC(=O)S(=O)(=O)N(C)C
|
CNC(=O)S(=O)(=O)N(C)C
| true
|
CCC(C)C(C)(C)C(C)C
| 166.202
| 37.0625
| -0.7828
| 3
| 1
| 20
| 66.48
|
|
CN1C=CC(=NO)S1(=O)=O
|
CN1C=CC(=NO)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
N=C1C=CNS1(=O)=O
| 162.17
| 35.0443
| -0.437
| 4
| 1
| 16
| 69.97
|
CNCCC1=C(N)N=CS1
|
CNCCc1scnc1N
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 157.242
| 44.1571
| 0.4872
| 4
| 2
| 21
| 50.94
|
CCCN1N=C(N)SC1=O
|
CCCn1nc(N)sc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ncs1
| 159.214
| 41.0774
| 0.297
| 5
| 1
| 19
| 60.91
|
ON=C1N=CC=C(Cl)C=N1
|
ON=c1nccc(Cl)cn1
| false
|
CCC1CCCC(C)CC1
|
N=c1nccccn1
| 157.56
| 34.3915
| 0.4199
| 4
| 1
| 14
| 58.37
|
CC1(C)OCC2=C1N=NS2
|
CC1(C)OCc2snnc21
| false
|
CC1(C)CCC2CCCC21
|
C1OCc2snnc21
| 156.21
| 37.724
| 1.3034
| 4
| 0
| 18
| 35.01
|
CC1=CC(=NO1)S(C)(=O)=O
|
Cc1cc(S(C)(=O)=O)no1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1cnoc1
| 161.182
| 34.3498
| 0.38652
| 4
| 0
| 17
| 60.17
|
CN1SC(=O)C2=C1NC=C2
|
Cn1sc(=O)c2cc[nH]c21
| false
|
CC1CC(C)C2CCCC12
|
O=c1s[nH]c2[nH]ccc12
| 154.194
| 41.4167
| 0.9281
| 3
| 1
| 16
| 37.79
|
CCCC1=C(C)C=C(O)S1
|
CCCc1sc(O)cc1C
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 156.25
| 44.7158
| 2.71462
| 2
| 1
| 22
| 20.23
|
CS(=O)(=O)NC1=CNN=C1
|
CS(=O)(=O)Nc1cn[nH]c1
| false
|
CC(C)(C)CC1CCCC1
|
c1cn[nH]c1
| 161.186
| 37.0542
| -0.2188
| 3
| 2
| 17
| 74.85
|
CC1C(N1C)S(=O)(=O)NN
|
CC1C(S(=O)(=O)NN)N1C
| false
|
CCC(C)(C)C1C(C)C1C
|
C1CN1
| 165.218
| 37.2559
| -1.5605
| 4
| 2
| 21
| 75.2
|
CC1=CN(C=CO1)C(N)=S
|
CC1=CN(C(N)=S)C=CO1
| false
|
CC1CCCC(C(C)C)C1
|
C1=COC=CN1
| 156.21
| 42.6064
| 0.8947
| 2
| 1
| 18
| 38.49
|
CC1OCC2=CSC(N)=C12
|
CC1OCc2csc(N)c21
| false
|
CC1CCC2CCC(C)C12
|
c1scc2c1COC2
| 155.222
| 41.9354
| 1.9215
| 3
| 1
| 19
| 35.25
|
COC(C)C1=CC(C)=NS1
|
COC(C)c1cc(C)ns1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 157.238
| 42.275
| 2.15892
| 3
| 0
| 21
| 22.12
|
C=CC1=NSN=C1C1CC1
|
C=Cc1nsnc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
c1nsnc1C1CC1
| 152.222
| 41.975
| 2.0585
| 3
| 0
| 18
| 25.78
|
CCN(NCC=C)C(N)=S
|
C=CCNN(CC)C(N)=S
| false
|
CCCCC(CC)C(C)C
| 159.258
| 47.3651
| 0.2425
| 2
| 2
| 23
| 41.29
|
|
OC12CC1S(=O)(=O)C1NC21
|
O=S1(=O)C2NC2C2(O)CC21
| false
|
CC1(C)C2CC2C2(C)CC12
|
O=S1(=O)C2CC2C2NC21
| 161.182
| 32.9863
| -1.7839
| 4
| 2
| 17
| 76.31
|
CNCC1=C(C)NC(=O)S1
|
CNCc1sc(=O)[nH]c1C
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 158.226
| 42.4404
| 0.46422
| 3
| 2
| 20
| 44.89
|
CN1C=C(CS1(=O)=O)C#N
|
CN1C=C(C#N)CS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CC=CN1
| 158.182
| 35.2458
| -0.33092
| 3
| 0
| 16
| 61.17
|
ON=CC1=C(C=NS1)C#C
|
C#Cc1cnsc1C=NO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 152.178
| 39.4295
| 0.9325
| 4
| 1
| 14
| 45.48
|
C=C(NS(=O)(=O)C#C)C=O
|
C#CS(=O)(=O)NC(=C)C=O
| false
|
CCC(C)CC(C)(C)CC
| 159.166
| 36.0925
| -0.7909
| 3
| 1
| 15
| 63.24
|
|
CON(C)S(=O)(=O)C1CC1
|
CON(C)S(=O)(=O)C1CC1
| true
|
CCC(C)C(C)(C)C1CC1
|
C1CC1
| 165.214
| 36.7138
| -0.0282
| 3
| 0
| 21
| 46.61
|
NN=CC(O)C1=CSC=N1
|
NN=CC(O)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 157.198
| 39.7532
| 0.121
| 5
| 2
| 17
| 71.5
|
CN=C1SC(C)=C2CCN12
|
CN=c1sc(C)c2n1CC2
| false
|
CCC1CC(C)C2CCC12
|
N=c1scc2n1CC2
| 154.238
| 42.237
| 0.94462
| 3
| 0
| 20
| 17.29
|
C=COC1=NC(C=O)=CS1
|
C=COc1nc(C=O)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 155.178
| 38.3265
| 1.4779
| 4
| 0
| 15
| 39.19
|
ClC1=COC(NCC#C)=C1
|
C#CCNc1cc(Cl)co1
| false
|
CCCCC1CCC(C)C1
|
c1ccoc1
| 155.584
| 41.0407
| 1.9781
| 2
| 1
| 16
| 25.17
|
C=CN1CCN(C=O)C1=S
|
C=CN1CCN(C=O)C1=S
| true
|
CCC1CCC(CC)C1C
|
S=C1NCCN1
| 156.21
| 42.271
| 0.1888
| 2
| 0
| 18
| 23.55
|
C=CC1=C2C=CSC2=CO1
|
C=Cc1occ2sccc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cocc2s1
| 150.202
| 44.182
| 3.1373
| 2
| 0
| 16
| 13.14
|
OC1COC2CC1S2(=O)=O
|
O=S1(=O)C2CC1C(O)CO2
| false
|
CC1CCC2CC1C2(C)C
|
O=S1(=O)C2CCOC1C2
| 164.182
| 33.0716
| -1.1093
| 4
| 1
| 18
| 63.6
|
CS(=O)(=O)C#CCNN=C
|
C=NNCC#CS(C)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 160.198
| 40.1715
| -0.8029
| 4
| 1
| 18
| 58.53
|
|
CC=CC(=C)C1=NC=CS1
|
C=C(C=CC)c1nccs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 151.234
| 45.962
| 2.7324
| 2
| 0
| 19
| 12.89
|
CC(=CC#C)C1=NSN=N1
|
C#CC=C(C)c1nnsn1
| false
|
CCCC(C)C1CCCC1
|
c1nnsn1
| 151.194
| 40.188
| 0.9696
| 4
| 0
| 15
| 38.67
|
CC1=C2C(OC2=NS1)C=O
|
Cc1snc2c1C(C=O)O2
| false
|
CCC1CC2CCC(C)C12
|
c1snc2c1CO2
| 155.178
| 36.284
| 1.08392
| 4
| 0
| 15
| 39.19
|
COC(=C)C1CS(=O)(=O)N1
|
C=C(OC)C1CS(=O)(=O)N1
| false
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCN1
| 163.198
| 36.8595
| -0.5519
| 3
| 1
| 19
| 55.4
|
OC1=CSC2=C1NOC=C2
|
Oc1csc2c1NOC=C2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2sccc2NO1
| 155.178
| 39.7255
| 1.7815
| 4
| 2
| 15
| 41.49
|
CC(=O)CC1=C(O)C=NS1
|
CC(=O)Cc1sncc1O
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 157.194
| 38.1638
| 0.9802
| 4
| 1
| 17
| 50.19
|
CNC(=S)N(N)CCCO
|
CNC(=S)N(N)CCCO
| true
|
CCCCC(C)C(C)CC
| 163.246
| 44.2539
| -0.9512
| 3
| 3
| 23
| 61.52
|
|
CS(=O)(=O)C(=C)C(O)C=O
|
C=C(C(O)C=O)S(C)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 164.182
| 36.0546
| -0.8955
| 4
| 1
| 18
| 71.44
|
|
NS(=O)(=O)NC1CC(=O)C1
|
NS(=O)(=O)NC1CC(=O)C1
| true
|
CC1CC(CC(C)(C)C)C1
|
O=C1CCC1
| 164.186
| 34.2719
| -1.489
| 3
| 2
| 18
| 89.26
|
OCC1=CCNNC(=S)N1
|
OCC1=CCNNC(=S)N1
| true
|
CCC1CCCCC(C)C1
|
S=C1NC=CCNN1
| 159.214
| 42.0409
| -1.1551
| 3
| 4
| 19
| 56.32
|
CC1=CC2=C(N=NS2)C1=C
|
C=C1C(C)=Cc2snnc21
| false
|
CC1CC2CCCC2C1C
|
C=C1C=Cc2snnc21
| 150.206
| 42.594
| 1.9682
| 3
| 0
| 16
| 25.78
|
NC(=S)N1C=CN=C1C=O
|
NC(=S)n1ccnc1C=O
| false
|
CCC1CCCC1C(C)C
|
c1c[nH]cn1
| 155.182
| 39.7979
| -0.2127
| 4
| 1
| 15
| 60.91
|
CNC(=S)N(N)CCC=C
|
C=CCCN(N)C(=S)NC
| false
|
CCCCC(C)C(C)CC
| 159.258
| 47.3651
| 0.2425
| 2
| 2
| 23
| 41.29
|
|
CS(=O)(=O)N(CCN)N=C
|
C=NN(CCN)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 165.218
| 40.1532
| -1.1777
| 4
| 1
| 21
| 75.76
|
|
CCNNC1=NSC(O)=C1
|
CCNNc1cc(O)sn1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 159.214
| 41.0782
| 0.7851
| 5
| 3
| 19
| 57.18
|
CNC(=S)N(C)C(=C)C#C
|
C#CC(=C)N(C)C(=S)NC
| false
|
CCC(C)C(C)C(C)CC
| 154.238
| 47.3937
| 0.5694
| 1
| 1
| 20
| 15.27
|
|
CC(=C)CC1=CSC(=O)S1
|
C=C(C)Cc1csc(=O)s1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1sccs1
| 172.274
| 46.984
| 2.2884
| 3
| 0
| 18
| 17.07
|
CC(CN)=CC1=CSN=C1
|
CC(=Cc1cnsc1)CN
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 154.238
| 44.8194
| 1.5051
| 3
| 1
| 20
| 38.91
|
CC1=CN2N=CC(Cl)=C2C1
|
CC1=Cn2ncc(Cl)c2C1
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cn2nccc2C1
| 154.6
| 40.888
| 1.9534
| 2
| 0
| 17
| 17.82
|
ON1CC2=C(C=CS2)N=C1
|
ON1C=Nc2ccsc2C1
| false
|
CC1CCC2CCCC2C1
|
C1=Nc2ccsc2CN1
| 154.194
| 39.8005
| 1.6127
| 4
| 1
| 16
| 35.83
|
COCC1=NC=NS1(=O)=O
|
COCC1=NC=NS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=NC=N1
| 162.17
| 36.7228
| -0.597
| 4
| 0
| 16
| 68.09
|
CC(C)(N)C1=CC=C(N)S1
|
CC(C)(N)c1ccc(N)s1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1ccsc1
| 156.254
| 45.9448
| 1.5241
| 3
| 2
| 22
| 52.04
|
CC=C(NS(N)(=O)=O)C#C
|
C#CC(=CC)NS(N)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 160.198
| 38.8329
| -0.6835
| 2
| 2
| 18
| 72.19
|
|
CC1=CCC(=C)OS1(=O)=O
|
C=C1CC=C(C)S(=O)(=O)O1
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1CC=CS(=O)(=O)O1
| 160.194
| 37.5188
| 1.154
| 3
| 0
| 18
| 43.37
|
CCN1CCC2=C1SC=N2
|
CCN1CCc2ncsc21
| false
|
CCC1CCC2CCCC12
|
c1nc2c(s1)NCC2
| 154.238
| 43.705
| 1.5255
| 3
| 0
| 20
| 16.13
|
C=CC1CC(=C)NS1(=O)=O
|
C=CC1CC(=C)NS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
C=C1CCS(=O)(=O)N1
| 159.21
| 39.7975
| 0.3778
| 2
| 1
| 19
| 46.17
|
CCN(C)C(=S)NC=CC
|
CC=CNC(=S)N(C)CC
| false
|
CCCCC(C)C(C)CC
| 158.27
| 48.8517
| 1.3462
| 1
| 1
| 24
| 15.27
|
|
ON1CC=CCNS1(=O)=O
|
O=S1(=O)NCC=CCN1O
| false
|
CC1CCCCCC1(C)C
|
O=S1(=O)NCC=CCN1
| 164.186
| 34.555
| -0.9182
| 3
| 2
| 18
| 69.64
|
CN1N2CC2C(=O)NC1=S
|
CN1C(=S)NC(=O)C2CN21
| false
|
CC1CC(C)C2CC2C1C
|
O=C1NC(=S)NN2CC12
| 157.198
| 38.9977
| -1.0679
| 3
| 1
| 17
| 35.35
|
CC(C)(C)C(=C)NC(N)=S
|
C=C(NC(N)=S)C(C)(C)C
| false
|
CC(C)CC(C)C(C)(C)C
| 158.27
| 48.5161
| 1.3794
| 1
| 2
| 24
| 38.05
|
|
CS(=O)(=O)C1=CCC(=O)O1
|
CS(=O)(=O)C1=CCC(=O)O1
| true
|
CC1CCC(C(C)(C)C)C1
|
O=C1CC=CO1
| 162.166
| 33.6358
| -0.1807
| 4
| 0
| 16
| 60.44
|
C1ON=CCC2=NSC=C12
|
C1=NOCc2csnc2C1
| false
|
C1CCC2CCCC2CC1
|
C1=NOCc2csnc2C1
| 154.194
| 39.099
| 1.2016
| 4
| 0
| 16
| 34.48
|
OC1(COC1)C1=CC=CS1
|
OC1(c2cccs2)COC1
| false
|
CC1(C2CCCC2)CCC1
|
c1csc(C2COC2)c1
| 156.206
| 39.0348
| 0.9659
| 3
| 1
| 18
| 29.46
|
CC1C(O)C2CC2S1(=O)=O
|
CC1C(O)C2CC2S1(=O)=O
| true
|
CC1C2CC2C(C)(C)C1C
|
O=S1(=O)CCC2CC21
| 162.21
| 36.2836
| -0.4473
| 3
| 1
| 20
| 54.37
|
CC1=COC(ON=C)=C1Cl
|
C=NOc1occ(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 159.572
| 38.632
| 2.23582
| 3
| 0
| 16
| 34.73
|
C(C1CCN1)C1=CSN=N1
|
c1snnc1CC1CCN1
| false
|
C1CCC(CC2CCC2)C1
|
c1snnc1CC1CCN1
| 155.226
| 40.0207
| 0.4425
| 4
| 1
| 19
| 37.81
|
CC1=CC=C(C1)S(O)(=O)=O
|
CC1=CC=C(S(=O)(=O)O)C1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=CCC=C1
| 160.194
| 38.0056
| 1.1081
| 2
| 1
| 18
| 54.37
|
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