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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NSC=C1CCC#C
|
C#CCCc1csnc1C
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 151.234
| 44.005
| 2.01732
| 2
| 0
| 19
| 12.89
|
CC1=C(CC#C)SC(=O)N1
|
C#CCc1sc(=O)[nH]c1C
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 153.206
| 42.2137
| 0.92052
| 2
| 1
| 17
| 32.86
|
CN(C)C1=CSC(N)=C1Cl
|
CN(C)c1csc(N)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 176.672
| 48.0684
| 2.0497
| 3
| 1
| 19
| 29.26
|
O=S1(=O)CN(CC#C)C=N1
|
C#CCN1C=NS(=O)(=O)C1
| false
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CNC=N1
| 158.182
| 37.8178
| -0.7492
| 3
| 0
| 16
| 49.74
|
CNCC1=C(N)N=C(C)S1
|
CNCc1sc(C)nc1N
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 157.242
| 44.0271
| 0.75312
| 4
| 2
| 21
| 50.94
|
OS(=O)(=O)C1=CCC2OC12
|
O=S(=O)(O)C1=CCC2OC12
| false
|
CC(C)(C)C1CCC2CC21
|
C1=CC2OC2C1
| 162.166
| 32.9096
| -0.0708
| 3
| 1
| 16
| 66.9
|
CN1C2CC(=C)S(=O)(=O)C12
|
C=C1CC2C(N2C)S1(=O)=O
| false
|
CC1C2CC(C)C(C)(C)C12
|
C=C1CC2NC2S1(=O)=O
| 159.21
| 38.0158
| -0.0413
| 3
| 0
| 19
| 37.15
|
CC1=C(C)C(C#C)=C(O)S1
|
C#Cc1c(O)sc(C)c1C
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 152.218
| 43.3928
| 2.05184
| 2
| 1
| 18
| 20.23
|
CC(=C)COCS(N)(=O)=O
|
C=C(C)COCS(N)(=O)=O
| false
|
CC(C)CCCC(C)(C)C
| 165.214
| 38.7402
| -0.1749
| 3
| 1
| 21
| 69.39
|
|
ON=C1SN(CC=C)N=C1
|
C=CCn1ncc(=NO)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1cn[nH]s1
| 157.198
| 37.6505
| 0.4205
| 5
| 1
| 17
| 50.41
|
NC1=CSC(C=CC=C)=N1
|
C=CC=Cc1nc(N)cs1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 152.222
| 45.7574
| 1.9245
| 3
| 1
| 18
| 38.91
|
CNN=CN(C)S(C)(=O)=O
|
CNN=CN(C)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 165.218
| 40.1585
| -0.9595
| 4
| 1
| 21
| 61.77
|
|
NCC1=CN=CC(Cl)=C1N
|
NCc1cncc(Cl)c1N
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 157.604
| 41.5508
| 0.7759
| 3
| 2
| 18
| 64.93
|
CNS(=O)(=O)NC(=O)C#C
|
C#CC(=O)NS(=O)(=O)NC
| false
|
CCC(C)CC(C)(C)CC
| 162.17
| 34.9552
| -1.8
| 3
| 2
| 16
| 75.27
|
|
NN1C=CC2=C(Cl)C=CN12
|
Nn1ccc2c(Cl)ccn21
| false
|
CC1CCC2C(C)CCC12
|
c1cc2cc[nH]n2c1
| 155.588
| 40.5474
| 1.108
| 3
| 1
| 16
| 35.36
|
CN1OCC=CNS1(=O)=O
|
CN1OCC=CNS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)NC=CCON1
| 164.186
| 34.9105
| -0.7885
| 3
| 1
| 18
| 58.64
|
CC=C1C(N)CNS1(=O)=O
|
CC=C1C(N)CNS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
C=C1CCNS1(=O)=O
| 162.214
| 38.6549
| -0.8495
| 3
| 2
| 20
| 72.19
|
ON1C=C(Cl)C(=N1)C1CN1
|
On1cc(Cl)c(C2CN2)n1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1cc(C2CN2)n[nH]1
| 159.576
| 35.1652
| 0.4181
| 4
| 2
| 16
| 59.99
|
CC1=C2N(SC=C2O)C=C1
|
Cc1ccn2scc(O)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2ccsn2c1
| 153.206
| 41.6758
| 2.01482
| 3
| 1
| 17
| 24.64
|
C#CC1=CCC2=NSC=C12
|
C#CC1=CCc2nscc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2csnc2C1
| 147.202
| 42.628
| 1.7158
| 2
| 0
| 15
| 12.89
|
NCC1=CN(SC1=O)C=N
|
N=Cn1cc(CN)c(=O)s1
| false
|
CCC1CC(C)C(CC)C1
|
O=c1cc[nH]s1
| 157.198
| 40.6521
| -0.17633
| 5
| 2
| 17
| 71.87
|
CC1=CNN=CNS1(=O)=O
|
CC1=CNN=CNS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)C=CNN=CN1
| 161.186
| 37.4402
| -0.6864
| 4
| 2
| 17
| 70.56
|
CCS(=O)(=O)CC1CCN1
|
CCS(=O)(=O)CC1CCN1
| true
|
CCC(C)(C)CC1CCC1
|
C1CNC1
| 163.242
| 40.7355
| -0.217
| 3
| 1
| 23
| 46.17
|
C=CC=CCC1=NN=NS1
|
C=CC=CCc1nnns1
| false
|
CCCCCC1CCCC1
|
c1nnns1
| 153.21
| 40.745
| 1.2178
| 4
| 0
| 17
| 38.67
|
CC1=CC=NC(=N)S1(=O)=O
|
CC1=CC=NC(=N)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
N=C1N=CC=CS1(=O)=O
| 158.182
| 38.8955
| 0.32417
| 3
| 1
| 16
| 70.35
|
COC(=C)CC1=CC=NS1
|
C=C(Cc1ccns1)OC
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 155.222
| 41.967
| 1.8457
| 3
| 0
| 19
| 22.12
|
ClC1=CN2N=CCOC2=C1
|
Clc1cc2n(c1)N=CCO2
| false
|
CC1CC2CCCCC2C1
|
C1=Nn2cccc2OC1
| 156.572
| 38.827
| 1.3678
| 3
| 0
| 15
| 26.52
|
NCC1=C(NC=O)SN=C1
|
NCc1cnsc1NC=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.198
| 39.6921
| 0.1701
| 4
| 2
| 17
| 68.01
|
ON(C=C)C(=S)NN1CC1
|
C=CN(O)C(=S)NN1CC1
| false
|
CCC(C)C(C)CC1CC1
|
C1CN1
| 159.214
| 41.1292
| -0.0738
| 3
| 2
| 19
| 38.51
|
OC1(CC2=CSC=C12)C#N
|
N#CC1(O)Cc2cscc21
| false
|
CCC1(C)CC2CCCC21
|
c1scc2c1CC2
| 151.19
| 37.5328
| 1.01538
| 3
| 1
| 15
| 44.02
|
CCNC1=CSN=C1C=O
|
CCNc1csnc1C=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 156.21
| 41.6652
| 1.3874
| 4
| 1
| 18
| 41.99
|
C=C1NC(=O)C2=NSC=C12
|
C=C1NC(=O)c2nscc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1NC(=O)c2nscc21
| 152.178
| 38.6142
| 0.8572
| 3
| 1
| 14
| 41.99
|
CCC1=C(N)SC(C)=C1O
|
CCc1c(N)sc(C)c1O
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 157.238
| 44.5112
| 1.90672
| 3
| 2
| 21
| 46.25
|
CC#CC1=NC(C=C)=CS1
|
C=Cc1csc(C#CC)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 149.218
| 44.757
| 2.1575
| 2
| 0
| 17
| 12.89
|
NC1CC=CC2=C1N=CS2
|
NC1CC=Cc2scnc21
| false
|
CC1CCCC2CCCC12
|
C1=Cc2scnc2CC1
| 152.222
| 42.6934
| 1.5598
| 3
| 1
| 18
| 38.91
|
CC1=C2SC(O)=CN2C=C1
|
Cc1ccn2cc(O)sc12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2sccn2c1
| 153.206
| 41.6758
| 2.01482
| 3
| 1
| 17
| 24.64
|
CCS(=O)(=O)C1=CCCO1
|
CCS(=O)(=O)C1=CCCO1
| true
|
CCC(C)(C)C1CCCC1
|
C1=COCC1
| 162.21
| 38.1128
| 0.6828
| 3
| 0
| 20
| 43.37
|
CNC(=O)C1=C(C)N=CS1
|
CNC(=O)c1scnc1C
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 156.21
| 40.2412
| 0.81112
| 3
| 1
| 18
| 41.99
|
CC1(O)CNC2=NSN=C12
|
CC1(O)CNc2nsnc21
| false
|
CC1(C)CCC2CCCC21
|
C1Cc2nsnc2N1
| 157.198
| 37.9695
| 0.1711
| 5
| 2
| 17
| 58.04
|
NC1=C(N)C(N)=C(S1)C#N
|
N#Cc1sc(N)c(N)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 154.198
| 42.2712
| 0.36638
| 5
| 3
| 16
| 101.85
|
CC(N)C1=NC(O)=C(C)S1
|
Cc1sc(C(C)N)nc1O
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cscn1
| 158.226
| 41.1182
| 1.17682
| 4
| 2
| 20
| 59.14
|
O=CC1C=CC2=C1C=CS2
|
O=CC1C=Cc2sccc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2sccc2C1
| 150.202
| 42.158
| 2.0574
| 2
| 0
| 16
| 17.07
|
CCC(=O)NCS(C)(=O)=O
|
CCC(=O)NCS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 165.214
| 38.1445
| -0.4853
| 3
| 1
| 21
| 63.24
|
|
CC1NC(=S)NC=C1C=O
|
CC1NC(=S)NC=C1C=O
| true
|
CCC1CCC(C)CC1C
|
S=C1NC=CCN1
| 156.21
| 42.4784
| -0.0646
| 2
| 2
| 18
| 41.13
|
CS(=O)(=O)CC1CNC1=O
|
CS(=O)(=O)CC1CNC1=O
| true
|
CC1CCC1CC(C)(C)C
|
O=C1CCN1
| 163.198
| 36.2105
| -1.223
| 3
| 1
| 19
| 63.24
|
CC(N)C=CC1=CC=CS1
|
CC(N)C=Cc1cccs1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 153.25
| 47.0024
| 2.1085
| 2
| 1
| 21
| 26.02
|
NS(=O)(=O)C1=CC=NNC1
|
NS(=O)(=O)C1=CC=NNC1
| true
|
CC(C)(C)C1CCCCC1
|
C1=CCNN=C1
| 161.186
| 37.6849
| -1.2522
| 4
| 2
| 17
| 84.55
|
N#CC1=CN=C2SC=NN12
|
N#Cc1cnc2scnn12
| false
|
CCC1CCC2CCCC12
|
c1cn2ncsc2n1
| 150.166
| 35.579
| 0.66248
| 5
| 0
| 12
| 53.98
|
CC1CNC1(C)S(N)(=O)=O
|
CC1CNC1(C)S(N)(=O)=O
| true
|
CC1CCC1(C)C(C)(C)C
|
C1CNC1
| 164.23
| 38.6789
| -0.7696
| 3
| 2
| 22
| 72.19
|
NC1C(=C)CN(O)S1(=O)=O
|
C=C1CN(O)S(=O)(=O)C1N
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1CNS(=O)(=O)C1
| 164.186
| 34.5277
| -1.138
| 4
| 2
| 18
| 83.63
|
CN1C(=S)NCC=C1CO
|
CN1C(=S)NCC=C1CO
| true
|
CCC1CCCC(C)C1C
|
S=C1NC=CCN1
| 158.226
| 43.5325
| -0.3175
| 2
| 2
| 20
| 35.5
|
CN1C(=O)SC2=C1CCC2
|
Cn1c2c(sc1=O)CCC2
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]c2c(s1)CCC2
| 155.222
| 41.585
| 0.9355
| 3
| 0
| 19
| 22
|
CC1CN2SC(=O)C=C2O1
|
CC1Cn2sc(=O)cc2O1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1cc2n(s1)CCO2
| 157.194
| 38.669
| 0.6907
| 4
| 0
| 17
| 31.23
|
O=S1(=O)CCC2NC2CC1
|
O=S1(=O)CCC2NC2CC1
| true
|
CC1(C)CCC2CC2CC1
|
O=S1(=O)CCC2NC2CC1
| 161.226
| 38.5995
| -0.4646
| 3
| 1
| 21
| 56.08
|
OCCC1CNCS1(=O)=O
|
O=S1(=O)CNCC1CCO
| false
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCNC1
| 165.214
| 37.2803
| -1.2871
| 4
| 2
| 21
| 66.4
|
C=CC1(CS(=O)(=O)O1)C=O
|
C=CC1(C=O)CS(=O)(=O)O1
| false
|
CCC1(CC)CC(C)(C)C1
|
O=S1(=O)CCO1
| 162.166
| 33.8638
| -0.5299
| 4
| 0
| 16
| 60.44
|
CC(C)C1=CC(Cl)=C(O)N1
|
CC(C)c1cc(Cl)c(O)[nH]1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cc[nH]c1
| 159.616
| 41.5565
| 2.4971
| 1
| 2
| 20
| 36.02
|
NC1=CC=C(C=C1Cl)C#N
|
N#Cc1ccc(N)c(Cl)c1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccccc1
| 152.584
| 40.5794
| 1.79388
| 2
| 1
| 15
| 49.81
|
NC1=C(SC(=O)N1)C1CN1
|
Nc1[nH]c(=O)sc1C1CN1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1[nH]cc(C2CN2)s1
| 157.198
| 40.0958
| -0.3371
| 4
| 3
| 17
| 80.82
|
NC1(CNC(=S)NO)CC1
|
NC1(CNC(=S)NO)CC1
| true
|
CCC(C)CCC1(C)CC1
|
C1CC1
| 161.23
| 41.6753
| -0.669
| 3
| 4
| 21
| 70.31
|
NC1=NSN=C1CC1CC1
|
Nc1nsnc1CC1CC1
| false
|
CC1CCCC1CC1CC1
|
c1nsnc1CC1CC1
| 155.226
| 40.7494
| 1.0728
| 4
| 1
| 19
| 51.8
|
COCS(=O)(=O)C(=C)C#C
|
C#CC(=C)S(=O)(=O)COC
| false
|
CCCC(C)(C)C(C)CC
| 160.194
| 38.7688
| 0.152
| 3
| 0
| 18
| 43.37
|
|
CC(N)=CC1=CNSC1=O
|
CC(N)=Cc1c[nH]sc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1cc[nH]s1
| 156.21
| 42.7781
| 0.7559
| 3
| 2
| 18
| 58.88
|
CN(C)C(=O)C1=CSC=C1
|
CN(C)C(=O)c1ccsc1
| false
|
CC(C)C(C)C1CCCC1
|
c1ccsc1
| 155.222
| 42.3365
| 1.4499
| 2
| 0
| 19
| 20.31
|
O=S1(=O)CC=NNCCO1
|
O=S1(=O)CC=NNCCO1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)CC=NNCCO1
| 164.186
| 36.2335
| -1.0782
| 5
| 1
| 18
| 67.76
|
NS(=O)(=O)N1CCCC1=O
|
NS(=O)(=O)N1CCCC1=O
| true
|
CC1CCCC1C(C)(C)C
|
O=C1CCCN1
| 164.186
| 34.0542
| -1.1877
| 3
| 1
| 18
| 80.47
|
CC1CC1CC1=NN=CS1
|
CC1CC1Cc1nncs1
| false
|
CC1CC1CC1CCCC1
|
c1nnc(CC2CC2)s1
| 154.238
| 40.884
| 1.7366
| 3
| 0
| 20
| 25.78
|
NC1=NC2=C(N1)SC(O)=C2
|
Nc1nc2cc(O)sc2[nH]1
| false
|
CC1CC2CC(C)CC2C1
|
c1nc2ccsc2[nH]1
| 155.182
| 40.0479
| 0.9122
| 4
| 3
| 15
| 74.93
|
CCC1=CSN=C1C(C)N
|
CCc1csnc1C(C)N
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 156.254
| 44.0944
| 1.7252
| 3
| 1
| 22
| 38.91
|
CC1C(=O)OC(=C)S1(=O)=O
|
C=C1OC(=O)C(C)S1(=O)=O
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1OC(=O)CS1(=O)=O
| 162.166
| 33.6138
| -0.1823
| 4
| 0
| 16
| 60.44
|
CC(C)C(=C)OS(C)(=O)=O
|
C=C(OS(C)(=O)=O)C(C)C
| false
|
CC(C)C(C)CC(C)(C)C
| 164.226
| 39.9068
| 1.1323
| 3
| 0
| 22
| 43.37
|
|
O=S1(=O)CCC2CNC=C12
|
O=S1(=O)CCC2CNC=C21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCC2CNC=C21
| 159.21
| 37.9795
| -0.1343
| 3
| 1
| 19
| 46.17
|
CCC1=CSC(=C1)C(O)=O
|
CCc1csc(C(=O)O)c1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 156.206
| 40.6563
| 2.0087
| 2
| 1
| 18
| 37.3
|
CCOC1=C(CN)SC=C1
|
CCOc1ccsc1CN
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 157.238
| 43.3794
| 1.6055
| 3
| 1
| 21
| 35.25
|
CCNN=C1SNC(O)=C1
|
CCNN=c1cc(O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
N=c1cc[nH]s1
| 159.214
| 39.5742
| 0.207
| 4
| 3
| 19
| 60.41
|
C1OC2CC3=C(N=NS3)C12
|
C1c2snnc2C2COC12
| false
|
C1CC2CC3CCC3C2C1
|
C1c2snnc2C2COC12
| 154.194
| 36.094
| 0.5766
| 4
| 0
| 16
| 35.01
|
O=S(=O)(C#N)C1CCC=C1
|
N#CS(=O)(=O)C1C=CCC1
| false
|
CCC(C)(C)C1CCCC1
|
C1=CCCC1
| 157.194
| 36.6948
| 0.60088
| 3
| 0
| 17
| 57.93
|
CC=C1CNCS(=O)(=O)C1
|
CC=C1CNCS(=O)(=O)C1
| true
|
CCC1CCCC(C)(C)C1
|
C=C1CNCS(=O)(=O)C1
| 161.226
| 40.4135
| -0.0918
| 3
| 1
| 21
| 46.17
|
N=CN1CC(=O)CNC1=S
|
N=CN1CC(=O)CNC1=S
| true
|
CCC1CC(C)CCC1C
|
O=C1CNC(=S)NC1
| 157.198
| 41.0974
| -0.64733
| 3
| 2
| 17
| 56.19
|
CC(C)(C)C1=CNC(=O)S1
|
CC(C)(C)c1c[nH]c(=O)s1
| false
|
CC1CCC(C(C)(C)C)C1
|
O=c1[nH]ccs1
| 157.238
| 43.6397
| 1.7339
| 2
| 1
| 21
| 32.86
|
C=CC1C=CC2=NSC=C12
|
C=CC1C=Cc2nscc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2nscc2C1
| 149.218
| 44.086
| 2.4395
| 2
| 0
| 17
| 12.89
|
CC1=NC=C(Cl)C=C1CN
|
Cc1ncc(Cl)cc1CN
| false
|
CCC1CC(C)CCC1C
|
c1ccncc1
| 156.616
| 41.8754
| 1.50212
| 2
| 1
| 19
| 38.91
|
NC=C(CC#C)S(N)(=O)=O
|
C#CCC(=CN)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 160.198
| 38.8276
| -0.9017
| 3
| 2
| 18
| 86.18
|
|
COS(=O)(=O)C1=COC=C1
|
COS(=O)(=O)c1ccoc1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccoc1
| 162.166
| 32.9028
| 0.6147
| 4
| 0
| 16
| 56.51
|
CCNC1=C(N)C(Cl)=CO1
|
CCNc1occ(Cl)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 160.604
| 42.2941
| 1.947
| 3
| 2
| 19
| 51.19
|
C(NC1CC1)C1=CN=CS1
|
c1ncc(CNC2CC2)s1
| false
|
C1CCC(CCC2CC2)C1
|
c1ncc(CNC2CC2)s1
| 154.238
| 41.9757
| 1.3951
| 3
| 1
| 20
| 24.92
|
O=C1CC2=NSC=C2CN1
|
O=C1Cc2nscc2CN1
| false
|
CC1CCC2CCCC2C1
|
O=C1Cc2nscc2CN1
| 154.194
| 37.6647
| 0.3154
| 3
| 1
| 16
| 41.99
|
NC1(COC1)C1=CSC=C1
|
NC1(c2ccsc2)COC1
| false
|
CC1(C2CCCC2)CCC1
|
c1cc(C2COC2)cs1
| 155.222
| 41.0034
| 0.9323
| 3
| 1
| 19
| 35.25
|
COCCNC1=NSC=N1
|
COCCNc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 159.214
| 40.2747
| 0.5964
| 5
| 1
| 19
| 47.04
|
C#CCCCC1=CC=CS1
|
C#CCCCc1cccs1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 150.246
| 46.09
| 2.704
| 1
| 0
| 20
| 0
|
COC(C)S(=O)(=O)NC=N
|
COC(C)S(=O)(=O)NC=N
| true
|
CCCC(C)(C)C(C)CC
| 166.202
| 37.3102
| -0.49473
| 4
| 2
| 20
| 79.25
|
|
CCS(=O)(=O)N(NC)C=C
|
C=CN(NC)S(=O)(=O)CC
| false
|
CCC(CC)C(C)(C)CC
| 164.23
| 40.5565
| -0.084
| 3
| 1
| 22
| 49.41
|
|
C=C1CC2CCN2C(=S)N1
|
C=C1CC2CCN2C(=S)N1
| true
|
CC1CC(C)C2CCC2C1
|
C=C1CC2CCN2C(=S)N1
| 154.238
| 44.6017
| 0.8526
| 1
| 1
| 20
| 15.27
|
CC(O)C(N)C1=CSN=N1
|
CC(O)C(N)c1csnn1
| false
|
CC(C)C(C)C1CCCC1
|
c1csnn1
| 159.214
| 38.5182
| -0.0813
| 5
| 2
| 19
| 72.03
|
CC1C(C)S(=O)(=O)OC1=C
|
C=C1OS(=O)(=O)C(C)C1C
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1CCS(=O)(=O)O1
| 162.21
| 37.7708
| 0.8847
| 3
| 0
| 20
| 43.37
|
CC1=CC=C(S1)C(N)CO
|
Cc1ccc(C(N)CO)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 157.238
| 43.0702
| 1.04862
| 3
| 2
| 21
| 46.25
|
NC1=CC(Cl)=CC(C=C)=C1
|
C=Cc1cc(N)cc(Cl)c1
| false
|
CCC1CC(C)CC(C)C1
|
c1ccccc1
| 153.612
| 45.9554
| 2.5652
| 1
| 1
| 18
| 26.02
|
CC1=C(OS(=O)(=O)C1)C#N
|
CC1=C(C#N)OS(=O)(=O)C1
| false
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)CC=CO1
| 159.166
| 33.1848
| 0.14398
| 4
| 0
| 15
| 67.16
|
CC12OC1C(=N)NS2(=O)=O
|
CC12OC1C(=N)NS2(=O)=O
| true
|
CC1CC(C)(C)C2(C)CC12
|
N=C1NS(=O)(=O)C2OC12
| 162.17
| 33.0602
| -0.98833
| 4
| 2
| 16
| 82.55
|
O=S1(=O)COCC2CC1C2
|
O=S1(=O)COCC2CC1C2
| true
|
CC1(C)CCCC2CC1C2
|
O=S1(=O)COCC2CC1C2
| 162.21
| 36.2508
| 0.1675
| 3
| 0
| 20
| 43.37
|
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