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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=COC(=O)C(=C1)C#C
|
C#Cc1cc(Cl)coc1=O
| false
|
CCC1CC(C)CCC1C
|
O=c1cccco1
| 154.552
| 37.923
| 1.2745
| 2
| 0
| 13
| 30.21
|
COCC(C)=CS(N)(=O)=O
|
COCC(C)=CS(N)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 165.214
| 38.7402
| -0.1749
| 3
| 1
| 21
| 69.39
|
|
CCNC(=S)N(C)C(C)=C
|
C=C(C)N(C)C(=S)NCC
| false
|
CCCC(C)C(C)C(C)C
| 158.27
| 48.8517
| 1.3462
| 1
| 1
| 24
| 15.27
|
|
C1CC=CC2=NSN=C2N1
|
C1=Cc2nsnc2NCC1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2nsnc2NCC1
| 153.21
| 42.0497
| 1.3669
| 4
| 1
| 17
| 37.81
|
N=CN(C=N)C1=CC=CS1
|
N=CN(C=N)c1cccs1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 153.21
| 44.3654
| 1.76864
| 3
| 2
| 17
| 50.94
|
CC(C)C(C)=CS(O)(=O)=O
|
CC(=CS(=O)(=O)O)C(C)C
| false
|
CC(C)C(C)CC(C)(C)C
| 164.226
| 40.1436
| 1.434
| 2
| 1
| 22
| 54.37
|
|
CC1NCCC1S(O)(=O)=O
|
CC1NCCC1S(=O)(=O)O
| false
|
CC1CCCC1C(C)(C)C
|
C1CCNC1
| 165.214
| 37.4183
| -0.3754
| 3
| 2
| 21
| 66.4
|
CNC1CON(C)S1(=O)=O
|
CNC1CON(C)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CCON1
| 166.202
| 35.4825
| -1.2613
| 4
| 1
| 20
| 58.64
|
CCS(=O)(=O)C1OCCO1
|
CCS(=O)(=O)C1OCCO1
| true
|
CCC(C)(C)C1CCCC1
|
C1COCO1
| 166.198
| 35.1528
| -0.2485
| 4
| 0
| 20
| 52.6
|
CN1C=C(CCO)SC1=N
|
Cn1cc(CCO)sc1=N
| false
|
CCCC1CC(C)C(C)C1
|
N=c1[nH]ccs1
| 158.226
| 39.9345
| 0.10087
| 4
| 2
| 20
| 49.01
|
CCC(=NO)C1=CC=NS1
|
CCC(=NO)c1ccns1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 156.21
| 40.7285
| 1.7314
| 4
| 1
| 18
| 45.48
|
C=C(C=O)C1CCS1(=O)=O
|
C=C(C=O)C1CCS1(=O)=O
| true
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCC1
| 160.194
| 37.3958
| -0.0714
| 3
| 0
| 18
| 51.21
|
CN=C1NS(=O)(=O)C2OC12
|
CN=C1NS(=O)(=O)C2OC12
| true
|
CCC1CC(C)(C)C2CC12
|
N=C1NS(=O)(=O)C2OC12
| 162.17
| 34.0755
| -1.3274
| 4
| 1
| 16
| 71.06
|
NC(=S)N(C=C)C(=O)C#C
|
C#CC(=O)N(C=C)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 154.194
| 42.6614
| -0.1647
| 2
| 1
| 16
| 46.33
|
|
N1C2C=CC1C1=NSN=C21
|
C1=CC2NC1c1nsnc12
| false
|
C1CC2C3CCC(C3)C2C1
|
C1=CC2NC1c1nsnc12
| 151.194
| 37.6667
| 0.7933
| 4
| 1
| 15
| 37.81
|
S=C1NC2C=COC=C2N1
|
S=C1NC2=COC=CC2N1
| false
|
CC1CC2CCCCC2C1
|
S=C1NC2=COC=CC2N1
| 154.194
| 40.9654
| 0.218
| 2
| 2
| 16
| 33.29
|
CS(=O)(=O)C1=COC(=C)C1
|
C=C1CC(S(C)(=O)=O)=CO1
| false
|
CC1CCC(C(C)(C)C)C1
|
C=C1CC=CO1
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
OC1=CN2CC=CC2=C1Cl
|
Oc1cn2c(c1Cl)C=CC2
| false
|
CC1CC2CCCC2C1C
|
C1=Cc2cccn2C1
| 155.584
| 40.1408
| 1.8739
| 2
| 1
| 16
| 25.16
|
CC=CNC(=S)NC=NO
|
CC=CNC(=S)NC=NO
| true
|
CCCCC(C)CCCC
| 159.214
| 43.9619
| 0.4016
| 3
| 3
| 19
| 56.65
|
|
CC1=CN2C=CSC2=C1C
|
Cc1cn2ccsc2c1C
| false
|
CC1CC2CCCC2C1C
|
c1cc2sccn2c1
| 151.234
| 44.748
| 2.61764
| 2
| 0
| 19
| 4.41
|
CC(=C)CNC(=S)NC=N
|
C=C(C)CNC(=S)NC=N
| false
|
CCCC(C)CCC(C)C
| 157.242
| 47.3341
| 0.63367
| 2
| 3
| 21
| 47.91
|
|
CC1CS(=O)(=O)C(=C)CO1
|
C=C1COC(C)CS1(=O)=O
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1COCCS1(=O)=O
| 162.21
| 38.3408
| 0.3336
| 3
| 0
| 20
| 43.37
|
CCN=C1N=CSN1CC
|
CCN=c1ncsn1CC
| false
|
CCCC1CCCC1CC
|
N=c1ncs[nH]1
| 157.242
| 41.882
| 0.8851
| 4
| 0
| 21
| 30.18
|
OCS(=O)(=O)C(=C)C1CO1
|
C=C(C1CO1)S(=O)(=O)CO
| false
|
CCC(C)(C)C(C)C1CC1
|
C1CO1
| 164.182
| 34.8856
| -0.7365
| 4
| 1
| 18
| 66.9
|
NC1=CSC2=C1C=NC2=N
|
N=C1N=Cc2c(N)csc21
| false
|
CC1CCC2C(C)CCC12
|
N=C1N=Cc2ccsc21
| 151.194
| 43.1541
| 1.08817
| 3
| 2
| 15
| 62.23
|
NC(=N)C1=C(C=O)C=NS1
|
N=C(N)c1sncc1C=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 155.182
| 38.5176
| 0.23967
| 4
| 2
| 15
| 79.83
|
CC1C2C=CN(N)C(=S)N12
|
CC1C2C=CN(N)C(=S)N12
| true
|
CC1CCC2C(C)C2C1C
|
S=C1NC=CC2CN12
| 155.226
| 42.8534
| 0.047
| 2
| 1
| 19
| 32.27
|
NC(=S)N(CC=C)C1CC1
|
C=CCN(C(N)=S)C1CC1
| false
|
CCCC(C(C)C)C1CC1
|
C1CC1
| 156.254
| 46.7104
| 0.8804
| 1
| 1
| 22
| 29.26
|
ClC1=COC(C=O)=C1C=C
|
C=Cc1c(Cl)coc1C=O
| false
|
CCC1CCC(C)C1CC
|
c1ccoc1
| 156.568
| 39.1965
| 2.3885
| 2
| 0
| 15
| 30.21
|
CNC1=C(Cl)C(C)=CN1N
|
CNc1c(Cl)c(C)cn1N
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 159.62
| 43.8761
| 1.20542
| 3
| 2
| 20
| 42.98
|
O=S1(=O)CC2C=CCNN12
|
O=S1(=O)CC2C=CCNN21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2C=CCNN21
| 160.198
| 36.5565
| -0.9252
| 3
| 1
| 18
| 49.41
|
CC1=NC=C(S1)C(=O)C#C
|
C#CC(=O)c1cnc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 151.19
| 40.0145
| 1.26742
| 3
| 0
| 15
| 29.96
|
CC(=C)C1=C(C=O)N=NS1
|
C=C(C)c1snnc1C=O
| false
|
CCC1CCCC1C(C)C
|
c1csnn1
| 154.194
| 40.0045
| 1.3837
| 4
| 0
| 16
| 42.85
|
COC1=C(Cl)C(CN)=CS1
|
COc1scc(CN)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 177.656
| 43.7724
| 1.8688
| 3
| 1
| 18
| 35.25
|
CNC(=S)NNCCCO
|
CNC(=S)NNCCCO
| true
|
CCCCCCC(C)CC
| 163.246
| 44.4989
| -1.0327
| 3
| 4
| 23
| 56.32
|
|
NS(=O)(=O)C(O)CCC#C
|
C#CCCC(O)S(N)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 163.198
| 37.181
| -0.9933
| 3
| 2
| 19
| 80.39
|
|
COC=CS(=O)(=O)CC#N
|
COC=CS(=O)(=O)CC#N
| true
|
CCCCC(C)(C)CCC
| 161.182
| 35.5488
| 0.04238
| 4
| 0
| 17
| 67.16
|
|
CC(C)C(O)C1=NSC=C1
|
CC(C)C(O)c1ccsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 157.238
| 41.9118
| 1.8325
| 3
| 1
| 21
| 33.12
|
CC=C1CCC2=C1C=NS2
|
CC=C1CCc2sncc21
| false
|
CCC1CCC2CCCC12
|
C=C1CCc2sncc21
| 151.234
| 44.086
| 2.4926
| 2
| 0
| 19
| 12.89
|
O=C1SC=NN1C1CCC1
|
O=c1scnn1C1CCC1
| false
|
CC1CCCC1C1CCC1
|
O=c1scnn1C1CCC1
| 156.21
| 39.262
| 1.0298
| 4
| 0
| 18
| 34.89
|
OC1=C(C=CC#C)N=NS1
|
C#CC=Cc1nnsc1O
| false
|
CCCCC1CCCC1C
|
c1csnn1
| 152.178
| 39.4408
| 0.8901
| 4
| 1
| 14
| 46.01
|
CC1CC(C=O)N1C(N)=S
|
CC1CC(C=O)N1C(N)=S
| true
|
CCC1CC(C)C1C(C)C
|
C1CNC1
| 158.226
| 42.5554
| -0.1083
| 2
| 1
| 20
| 46.33
|
OC1C2CC2C2=C1C=NS2
|
OC1c2cnsc2C2CC12
| false
|
CC1C2CCCC2C2CC12
|
c1nsc2c1CC1CC21
| 153.206
| 37.9218
| 1.2936
| 3
| 1
| 17
| 33.12
|
O=S1(=O)N=CC(CC#C)=N1
|
C#CCC1=NS(=O)(=O)N=C1
| false
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)N=CC=N1
| 156.166
| 38.2968
| -0.2201
| 2
| 0
| 14
| 58.86
|
CCCCS(=O)(=O)NOC
|
CCCCS(=O)(=O)NOC
| true
|
CCCCC(C)(C)CCC
| 167.23
| 38.8395
| 0.2673
| 3
| 1
| 23
| 55.4
|
|
CCCN(C)C(=S)NCC
|
CCCN(C)C(=S)NCC
| true
|
CCCC(C)C(C)CCC
| 160.286
| 49.1957
| 1.2226
| 1
| 1
| 26
| 15.27
|
|
CCC1=C(N)SC(O)=C1C
|
CCc1c(N)sc(O)c1C
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 157.238
| 44.5112
| 1.90672
| 3
| 2
| 21
| 46.25
|
CC(N)C1=C(C)SC(C)=N1
|
Cc1nc(C(C)N)c(C)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cscn1
| 156.254
| 44.1904
| 1.77964
| 3
| 1
| 22
| 38.91
|
CONC(=S)NC(C)CN
|
CONC(=S)NC(C)CN
| true
|
CCCC(C)CC(C)CC
| 163.246
| 44.3948
| -0.6409
| 3
| 3
| 23
| 59.31
|
|
ClC1=CSC2=C1OCC2=C
|
C=C1COc2c(Cl)csc21
| false
|
CC1CCC2C(C)CCC12
|
C=C1COc2ccsc21
| 172.636
| 43.858
| 2.8071
| 2
| 0
| 15
| 9.23
|
CS(=O)(=O)CC=CC(N)=N
|
CS(=O)(=O)CC=CC(=N)N
| false
|
CC(C)CCCC(C)(C)C
| 162.214
| 40.7649
| -0.47683
| 3
| 2
| 20
| 84.01
|
|
CN1C=NC2=CC(=O)SN12
|
Cn1cnc2cc(=O)sn21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1cc2nc[nH]n2s1
| 155.182
| 38.31
| 0.0945
| 5
| 0
| 15
| 39.3
|
COS(=O)(=O)OCCC#C
|
C#CCCOS(=O)(=O)OC
| false
|
CCCCCC(C)(C)CC
| 164.182
| 35.3308
| -0.0825
| 4
| 0
| 18
| 52.6
|
|
O=C1CC2CNS(=O)(=O)C12
|
O=C1CC2CNS(=O)(=O)C12
| true
|
CC1CC2CCC(C)(C)C12
|
O=C1CC2CNS(=O)(=O)C12
| 161.182
| 33.8245
| -1.123
| 3
| 1
| 17
| 63.24
|
O=S1(=O)CCC2=C1C=CS2
|
O=S1(=O)CCc2sccc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCc2sccc21
| 174.246
| 40.0758
| 1.0779
| 3
| 0
| 16
| 34.14
|
ON=CC1=CC=CS1(=O)=O
|
O=S1(=O)C=CC=C1C=NO
| false
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=CC=C1
| 159.166
| 36.4213
| 0.2724
| 4
| 1
| 15
| 66.73
|
C1C=CCN1C1=CN=CS1
|
C1=CCN(c2cncs2)C1
| false
|
C1CCC(C2CCCC2)C1
|
C1=CCN(c2cncs2)C1
| 152.222
| 43.467
| 1.5193
| 3
| 0
| 18
| 16.13
|
ONC=C(O)C1=CSC=C1
|
ONC=C(O)c1ccsc1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 157.194
| 39.847
| 1.5833
| 4
| 3
| 17
| 52.49
|
CC(=C)C(O)C1=CN=CS1
|
C=C(C)C(O)c1cncs1
| false
|
CC(C)C(C)C1CCCC1
|
c1cscn1
| 155.222
| 41.8878
| 1.7526
| 3
| 1
| 19
| 33.12
|
CCS(=O)(=O)C1CC(=O)N1
|
CCS(=O)(=O)C1CC(=O)N1
| true
|
CCC(C)(C)C1CC(C)C1
|
O=C1CCN1
| 163.198
| 36.0085
| -0.7329
| 3
| 1
| 19
| 63.24
|
NC(=S)NC1=NCCC1=O
|
NC(=S)NC1=NCCC1=O
| true
|
CC(C)CC1CCCC1C
|
O=C1C=NCC1
| 157.198
| 41.8471
| -0.8091
| 3
| 2
| 17
| 67.48
|
C1CN1C=NC1=CSC=N1
|
C(=Nc1cscn1)N1CC1
| false
|
C1CCC(CCC2CC2)C1
|
C(=Nc1cscn1)N1CC1
| 153.21
| 41.839
| 1.1185
| 3
| 0
| 17
| 28.26
|
O=S1(=O)NOC2C=CCC12
|
O=S1(=O)NOC2C=CCC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NOC2C=CCC21
| 161.182
| 34.4735
| -0.4519
| 3
| 1
| 17
| 55.4
|
CC1=C(Cl)C(C=C)=CN1N
|
C=Cc1cn(N)c(C)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 156.616
| 44.4204
| 1.80672
| 2
| 1
| 19
| 30.95
|
ClC1=CN=C(C=C)C(Cl)=C1
|
C=Cc1ncc(Cl)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccncc1
| 174.03
| 44.348
| 3.0314
| 1
| 0
| 15
| 12.89
|
CC1CC2=CC(=O)SN2O1
|
CC1Cc2cc(=O)sn2O1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1cc2n(s1)OCC2
| 157.194
| 38.325
| 0.283
| 4
| 0
| 17
| 31.23
|
CCNC1C=NOS1(=O)=O
|
CCNC1C=NOS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=NO1
| 164.186
| 35.9615
| -0.7322
| 5
| 1
| 18
| 67.76
|
CNC1=CC(=CS1)C(O)=O
|
CNc1cc(C(=O)O)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 157.194
| 40.825
| 1.488
| 3
| 2
| 17
| 49.33
|
C=NOC1CNS(=O)(=O)C1
|
C=NOC1CNS(=O)(=O)C1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CCCN1
| 164.186
| 36.2115
| -1.0798
| 4
| 1
| 18
| 67.76
|
S=C1NNCC2=CCON12
|
S=C1NNCC2=CCON12
| true
|
CC1CCCC2CCCC12
|
S=C1NNCC2=CCON12
| 157.198
| 39.6104
| -0.4898
| 3
| 2
| 17
| 36.53
|
CC1CC(=O)C2=NSC=C12
|
CC1CC(=O)c2nscc21
| false
|
CC1CC(C)C2CCCC12
|
O=C1CCc2csnc21
| 153.206
| 39.4765
| 1.833
| 3
| 0
| 17
| 29.96
|
N=C1N=CSN1CC1CO1
|
N=c1ncsn1CC1CO1
| false
|
CC1CCCC1CC1CC1
|
N=c1ncsn1CC1CO1
| 157.198
| 35.6987
| -0.17713
| 5
| 1
| 17
| 54.2
|
CC1=NSN=C1C=CC=C
|
C=CC=Cc1nsnc1C
| false
|
CCCCC1CCCC1C
|
c1cnsn1
| 152.222
| 43.877
| 2.04572
| 3
| 0
| 18
| 25.78
|
CC=CN(C)S(=O)(=O)C#N
|
CC=CN(C)S(=O)(=O)C#N
| true
|
CCCC(C)C(C)(C)CC
| 160.198
| 37.1098
| 0.26268
| 3
| 0
| 18
| 61.17
|
|
C#CC1=CC2=C(C1)C=CS2
|
C#CC1=Cc2sccc2C1
| false
|
CCC1CC2CCCC2C1
|
C1=Cc2sccc2C1
| 146.214
| 44.833
| 2.3208
| 1
| 0
| 16
| 0
|
CN1CCCOCS1(=O)=O
|
CN1CCCOCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)COCCCN1
| 165.214
| 36.9858
| -0.3742
| 3
| 0
| 21
| 46.61
|
ClC1=C(ON=C1)C1CCC1
|
Clc1cnoc1C1CCC1
| false
|
CC1CCCC1C1CCC1
|
c1cc(C2CCC2)on1
| 157.6
| 38.105
| 2.5955
| 2
| 0
| 18
| 26.03
|
CCOCC1CN1C(N)=S
|
CCOCC1CN1C(N)=S
| true
|
CCCCC1CC1C(C)C
|
C1CN1
| 160.242
| 43.7724
| -0.0493
| 2
| 1
| 22
| 38.26
|
COCC1=NSC(CN)=N1
|
COCc1nsc(CN)n1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 159.214
| 38.5134
| 0.1432
| 5
| 1
| 19
| 61.03
|
NC(=O)NC1=CNC=C1Cl
|
NC(=O)Nc1c[nH]cc1Cl
| false
|
CC(C)CC1CCCC1C
|
c1cc[nH]c1
| 159.576
| 39.0088
| 1.1587
| 1
| 3
| 16
| 70.91
|
CC1=C(O)OC2=C1N=CS2
|
Cc1c(O)oc2scnc12
| false
|
CC1CC2CCCC2C1C
|
c1cc2ncsc2o1
| 155.178
| 38.2878
| 1.90332
| 4
| 1
| 15
| 46.26
|
CC1CN(C=O)S(=O)(=O)N1
|
CC1CN(C=O)S(=O)(=O)N1
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)NCCN1
| 164.186
| 34.2875
| -1.3187
| 3
| 1
| 18
| 66.48
|
COC1=C(SN=N1)[N+]([O-])=O
|
COc1nnsc1[N+](=O)[O-]
| false
|
CCC1CCCC1C(C)C
|
c1csnn1
| 161.142
| 33.1154
| 0.4549
| 6
| 0
| 13
| 78.15
|
CC1=C(C)C(O)S(=O)(=O)C1
|
CC1=C(C)C(O)S(=O)(=O)C1
| true
|
CC1CC(C)(C)C(C)C1C
|
O=S1(=O)CC=CC1
| 162.21
| 38.1676
| 0.0696
| 3
| 1
| 20
| 54.37
|
N=C1NC=CS(=O)(=O)CO1
|
N=C1NC=CS(=O)(=O)CO1
| true
|
CC1CCCC(C)(C)CC1
|
N=C1NC=CS(=O)(=O)CO1
| 162.17
| 34.8742
| -0.61553
| 4
| 2
| 16
| 79.25
|
CC1=CN2C=CSC2=C1N
|
Cc1cn2ccsc2c1N
| false
|
CC1CC2CCCC2C1C
|
c1cc2sccn2c1
| 152.222
| 44.4234
| 1.89142
| 3
| 1
| 18
| 30.43
|
O=S1(=O)CC=C2CCC=C12
|
O=S1(=O)CC=C2CCC=C21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CC=C2CCC=C21
| 156.206
| 39.1868
| 1.0189
| 2
| 0
| 18
| 34.14
|
CC(C)N=C1SN(C)C=N1
|
CC(C)N=c1ncn(C)s1
| false
|
CC(C)CC1CCC(C)C1
|
N=c1nc[nH]s1
| 157.242
| 41.784
| 0.7907
| 4
| 0
| 21
| 30.18
|
COC1=C(C)NS(=O)(=O)C1
|
COC1=C(C)NS(=O)(=O)C1
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)CC=CN1
| 163.198
| 36.6315
| -0.2027
| 3
| 1
| 19
| 55.4
|
OC(=O)S(=O)(=O)C=CC#C
|
C#CC=CS(=O)(=O)C(=O)O
| false
|
CCCCC(C)(C)C(C)C
| 160.15
| 34.9176
| 0.2261
| 3
| 1
| 14
| 71.44
|
|
C=CC=CC1CNS1(=O)=O
|
C=CC=CC1CNS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCN1
| 159.21
| 40.0475
| 0.0302
| 2
| 1
| 19
| 46.17
|
CCC1(N)CC2=NSN=C12
|
CCC1(N)Cc2nsnc21
| false
|
CCC1(C)CC2CCCC21
|
C1Cc2nsnc21
| 155.226
| 39.7694
| 0.6582
| 4
| 1
| 19
| 51.8
|
CCN1C(=C)C=CS1(=O)=O
|
C=C1C=CS(=O)(=O)N1CC
| false
|
CCC1C(C)CCC1(C)C
|
C=C1C=CS(=O)(=O)N1
| 159.21
| 39.5798
| 0.6791
| 2
| 0
| 19
| 37.38
|
CC1NCC2=C1NC(=O)S2
|
CC1NCc2sc(=O)[nH]c21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2c(s1)CNC2
| 156.21
| 40.1944
| 0.6006
| 3
| 2
| 18
| 44.89
|
CNS(=O)(=O)C1NCC1N
|
CNS(=O)(=O)C1NCC1N
| true
|
CCC(C)(C)C1CCC1C
|
C1CNC1
| 165.218
| 37.7456
| -2.2078
| 4
| 3
| 21
| 84.22
|
NC1=CSC(CC2CN2)=N1
|
Nc1csc(CC2CN2)n1
| false
|
CC1CCC(CC2CC2)C1
|
c1csc(CC2CN2)n1
| 155.226
| 42.0211
| 0.2396
| 4
| 2
| 19
| 60.85
|
CC1CC2=C(N1)SC(=N)N2
|
CC1Cc2[nH]c(=N)sc2N1
| false
|
CC1CC2CC(C)CC2C1
|
N=c1[nH]c2c(s1)NCC2
| 155.226
| 41.3131
| 0.91217
| 3
| 3
| 19
| 51.67
|
O=CC1CCC2=C1C=CS2
|
O=CC1CCc2sccc21
| false
|
CCC1CCC2CCCC12
|
c1cc2c(s1)CCC2
| 152.218
| 41.445
| 1.9768
| 2
| 0
| 18
| 17.07
|
CC(=O)C(=C)CS(N)(=O)=O
|
C=C(CS(N)(=O)=O)C(C)=O
| false
|
CC(C)C(C)CC(C)(C)C
| 163.198
| 37.7952
| -0.5799
| 3
| 1
| 19
| 77.23
|
|
CC(C)(C)CC1=NN=NS1
|
CC(C)(C)Cc1nnns1
| false
|
CC(C)(C)CC1CCCC1
|
c1nnns1
| 157.242
| 40.863
| 1.5217
| 4
| 0
| 21
| 38.67
|
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