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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=COC=CS(O)(=O)=O
|
CC=COC=CS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 164.182
| 36.5876
| 0.8956
| 3
| 1
| 18
| 63.6
|
|
CC1(C)ON=CCS1(=O)=O
|
CC1(C)ON=CCS1(=O)=O
| true
|
CC1(C)CCCCC1(C)C
|
O=S1(=O)CC=NOC1
| 163.198
| 37.4428
| 0.1533
| 4
| 0
| 19
| 55.73
|
OC1C2CC1C1=C2SC=C1
|
OC1C2CC1c1sccc12
| false
|
CC1C2CC1C1CCCC21
|
c1cc2c(s1)C1CC2C1
| 152.218
| 40.4248
| 1.6935
| 2
| 1
| 18
| 20.23
|
CCC1OC1C1=CSN=N1
|
CCC1OC1c1csnn1
| false
|
CCC1CC1C1CCCC1
|
c1snnc1C1CO1
| 156.21
| 37.814
| 1.388
| 4
| 0
| 18
| 38.31
|
CNCC1=NC(=NS1)C#N
|
CNCc1nc(C#N)ns1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 154.198
| 37.3877
| 0.12918
| 5
| 1
| 16
| 61.6
|
O=C1NSC=C1CCC#N
|
N#CCCc1cs[nH]c1=O
| false
|
CCCCC1CCCC1C
|
O=c1ccs[nH]1
| 154.194
| 38.8737
| 0.89258
| 3
| 1
| 16
| 56.65
|
CC1=CC2=C(OC(=C)C2)S1
|
C=C1Cc2cc(C)sc2O1
| false
|
CC1CC2CC(C)CC2C1
|
C=C1Cc2ccsc2O1
| 152.218
| 42.528
| 2.50512
| 2
| 0
| 18
| 9.23
|
CC1(CC1N)OS(C)(=O)=O
|
CC1(OS(C)(=O)=O)CC1N
| false
|
CC1CC1(C)CC(C)(C)C
|
C1CC1
| 165.214
| 36.9262
| -0.5477
| 4
| 1
| 21
| 69.39
|
CC(=CO)C1=CC(Cl)=CN1
|
CC(=CO)c1cc(Cl)c[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
c1cc[nH]c1
| 157.6
| 42.0825
| 2.5869
| 1
| 2
| 18
| 36.02
|
CCNS(=O)(=O)C(C)CC
|
CCNS(=O)(=O)C(C)CC
| true
|
CCCC(C)(C)C(C)CC
| 165.258
| 42.3495
| 0.7242
| 2
| 1
| 25
| 46.17
|
|
CC1N2C1(C)CNS2(=O)=O
|
CC1N2C1(C)CNS2(=O)=O
| true
|
CC1C2C(C)(C)CCC12C
|
O=S1(=O)NCC2CN21
| 162.214
| 36.6285
| -0.7028
| 2
| 1
| 20
| 49.18
|
NC1CCC1C1=NSC=N1
|
NC1CCC1c1ncsn1
| false
|
CC1CCC1C1CCCC1
|
c1nc(C2CCC2)ns1
| 155.226
| 39.8594
| 0.7428
| 4
| 1
| 19
| 51.8
|
CN1C(C=O)=CC(Cl)=C1C
|
Cc1c(Cl)cc(C=O)n1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 157.6
| 40.5475
| 1.79942
| 2
| 0
| 18
| 22
|
CS(=O)(=O)NC1=NC=CN1
|
CS(=O)(=O)Nc1ncc[nH]1
| false
|
CC(C)(C)CC1CCCC1
|
c1c[nH]cn1
| 161.186
| 37.0542
| -0.2188
| 3
| 2
| 17
| 74.85
|
CCC#CC1=CNC(=N)S1
|
CCC#Cc1c[nH]c(=N)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1[nH]ccs1
| 152.222
| 41.6934
| 1.31717
| 2
| 2
| 18
| 39.64
|
CC=CC1=CSC(=O)N1O
|
CC=Cc1csc(=O)n1O
| false
|
CCCC1CCC(C)C1C
|
O=c1[nH]ccs1
| 157.194
| 40.4715
| 1.1802
| 4
| 1
| 17
| 42.23
|
O=S1(=O)NC(CO1)C1CN1
|
O=S1(=O)NC(C2CN2)CO1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)NC(C2CN2)CO1
| 164.186
| 33.5862
| -1.8086
| 4
| 2
| 18
| 77.34
|
OCC1CN=C2SC=CN12
|
OCC1CN=C2SC=CN21
| false
|
CCC1CCC2CCCC12
|
C1=CN2CCN=C2S1
| 156.21
| 41.7458
| 0.2369
| 4
| 1
| 18
| 35.83
|
CN1C(=N)SC=C1N1CC1
|
Cn1c(N2CC2)csc1=N
| false
|
CC1CCC(C2CC2)C1C
|
N=c1[nH]c(N2CC2)cs1
| 155.226
| 41.3577
| 0.38607
| 4
| 1
| 19
| 31.79
|
CNC=C1CCOS1(=O)=O
|
CNC=C1CCOS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1CCOS1(=O)=O
| 163.198
| 36.6315
| -0.2027
| 4
| 1
| 19
| 55.4
|
CCN1C(CNC1=S)C=C
|
C=CC1CNC(=S)N1CC
| false
|
CCC1CCC(C)C1CC
|
S=C1NCCN1
| 156.254
| 46.9657
| 0.751
| 1
| 1
| 22
| 15.27
|
C=C1NS(=O)(=O)C(=O)C1=C
|
C=C1NS(=O)(=O)C(=O)C1=C
| true
|
CC1CC(C)(C)C(C)C1C
|
C=C1NS(=O)(=O)C(=O)C1=C
| 159.166
| 35.3425
| -0.4841
| 3
| 1
| 15
| 63.24
|
NC1CN(O)C(=S)NC1=C
|
C=C1NC(=S)N(O)CC1N
| false
|
CC1CC(C)C(C)CC1C
|
C=C1CCNC(=S)N1
| 159.214
| 41.3416
| -0.5933
| 3
| 3
| 19
| 61.52
|
CC(=O)C1(C)OCS1(=O)=O
|
CC(=O)C1(C)OCS1(=O)=O
| true
|
CC(C)C1(C)CCC1(C)C
|
O=S1(=O)COC1
| 164.182
| 33.9578
| -0.3059
| 4
| 0
| 18
| 60.44
|
C=C(C#N)C1CNS1(=O)=O
|
C=C(C#N)C1CNS1(=O)=O
| true
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCN1
| 158.182
| 35.4635
| -0.63222
| 3
| 1
| 16
| 69.96
|
CCN(C=O)C(=S)N(C)C
|
CCN(C=O)C(=S)N(C)C
| true
|
CCC(CC)C(C)C(C)C
| 160.242
| 44.729
| 0.3112
| 2
| 0
| 22
| 23.55
|
|
OC12CC(C1)C1=C2C=CS1
|
OC12CC(C1)c1sccc12
| false
|
CC12CC(C1)C1CCCC12
|
c1cc2c(s1)C1CC2C1
| 152.218
| 40.1908
| 1.8267
| 2
| 1
| 18
| 20.23
|
CC=COC1=C(C)N=CS1
|
CC=COc1scnc1C
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 155.222
| 42.293
| 2.36392
| 3
| 0
| 19
| 22.12
|
CCC(=C)S(=O)(=O)C(C)O
|
C=C(CC)S(=O)(=O)C(C)O
| false
|
CCC(C)C(C)(C)C(C)C
| 164.226
| 40.0316
| 0.6632
| 3
| 1
| 22
| 54.37
|
|
CNC1C(N)C1S(O)(=O)=O
|
CNC1C(N)C1S(=O)(=O)O
| false
|
CCC1C(C)C1C(C)(C)C
|
C1CC1
| 166.202
| 36.1597
| -1.8283
| 4
| 3
| 20
| 92.42
|
CNS(=O)(=O)C(=O)NC=C
|
C=CNC(=O)S(=O)(=O)NC
| false
|
CCCC(C)C(C)(C)CC
| 164.186
| 36.7082
| -0.6113
| 3
| 2
| 18
| 75.27
|
|
CN=C1NN2CC2S1(=O)=O
|
CN=C1NN2CC2S1(=O)=O
| true
|
CCC1CC2CC2C1(C)C
|
N=C1NN2CC2S1(=O)=O
| 161.186
| 35.9085
| -1.4531
| 4
| 1
| 17
| 61.54
|
CCC(O)(C#C)S(O)(=O)=O
|
C#CC(O)(CC)S(=O)(=O)O
| false
|
CCC(C)(CC)C(C)(C)C
| 164.182
| 35.6224
| -0.394
| 3
| 2
| 18
| 74.6
|
|
CC1=NC(C=CC=C)=CS1
|
C=CC=Cc1csc(C)n1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 151.234
| 46.082
| 2.65072
| 2
| 0
| 19
| 12.89
|
CNCCCN(C)C(N)=S
|
CNCCCN(C)C(N)=S
| true
|
CCCCCC(C)C(C)C
| 161.274
| 47.9591
| -0.2287
| 2
| 2
| 25
| 41.29
|
|
N=C(C=O)N=C1SNC=C1
|
N=C(C=O)N=c1cc[nH]s1
| false
|
CCC(C)CC1CCCC1
|
N=c1cc[nH]s1
| 155.182
| 38.0234
| 0.15307
| 3
| 2
| 15
| 69.07
|
CCC1NC(=S)NC1CO
|
CCC1NC(=S)NC1CO
| true
|
CCC1CC(C)CC1CC
|
S=C1NCCN1
| 160.242
| 43.8222
| -0.3964
| 2
| 3
| 22
| 44.29
|
NCC1C(OS1(=O)=O)C#C
|
C#CC1OS(=O)(=O)C1CN
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCO1
| 161.182
| 35.4682
| -1.3245
| 4
| 1
| 17
| 69.39
|
CC1=NSC=C1C(=C)C=C
|
C=CC(=C)c1csnc1C
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 151.234
| 46.082
| 2.65072
| 2
| 0
| 19
| 12.89
|
NC1(CCC1)C1=CSN=C1
|
NC1(c2cnsc2)CCC1
| false
|
CC1(C2CCCC2)CCC1
|
c1nscc1C1CCC1
| 154.238
| 41.8304
| 1.481
| 3
| 1
| 20
| 38.91
|
CC#CC1=NC(CO)=CS1
|
CC#Cc1nc(CO)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 153.206
| 40.5888
| 1.0068
| 3
| 1
| 17
| 33.12
|
N#CC1=CCC2=CSC=C12
|
N#CC1=CCc2cscc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2cscc2C1
| 147.202
| 41.613
| 2.21118
| 2
| 0
| 15
| 23.79
|
NC(=S)N1CC=COC=N1
|
NC(=S)N1CC=COC=N1
| true
|
CC(C)C1CCCCCC1
|
C1=COC=NNC1
| 157.198
| 42.2084
| 0.0192
| 3
| 1
| 17
| 50.85
|
CC(C)NS(=O)(=O)CCO
|
CC(C)NS(=O)(=O)CCO
| true
|
CCCC(C)(C)CC(C)C
| 167.23
| 39.1443
| -0.6935
| 3
| 2
| 23
| 66.4
|
|
OCC=CC1=CNC(=O)S1
|
O=c1[nH]cc(C=CCO)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 157.194
| 41.0595
| 0.4419
| 3
| 2
| 17
| 53.09
|
NC(=O)C1=CC(C=O)=CS1
|
NC(=O)c1cc(C=O)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 155.178
| 38.2244
| 0.6595
| 3
| 1
| 15
| 60.16
|
O=CC1NC(=S)NC11CC1
|
O=CC1NC(=S)NC12CC2
| false
|
CCC1CC(C)CC12CC2
|
S=C1NCC2(CC2)N1
| 156.21
| 40.6864
| -0.4358
| 2
| 2
| 18
| 41.13
|
C#CC1=NC2=C(S1)N=NO2
|
C#Cc1nc2onnc2s1
| false
|
CCC1CC2CCCC2C1
|
c1nc2onnc2s1
| 151.15
| 35.411
| 0.6606
| 5
| 0
| 11
| 51.81
|
ON=CC1NC(=S)N2CC12
|
ON=CC1NC(=S)N2CC12
| true
|
CCCC1CC(C)C2CC12
|
S=C1NCC2CN12
| 157.198
| 40.2942
| -0.6127
| 3
| 2
| 17
| 47.63
|
CCN=C1C=C(O)SN1N
|
CCN=c1cc(O)sn1N
| false
|
CCCC1CC(C)CC1C
|
N=c1ccs[nH]1
| 159.214
| 40.2282
| -0.1104
| 5
| 2
| 19
| 63.54
|
CCOCC=CS(O)(=O)=O
|
CCOCC=CS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 166.198
| 37.1816
| 0.4244
| 3
| 1
| 20
| 63.6
|
|
CCC1NC(=S)NC1(C)C
|
CCC1NC(=S)NC1(C)C
| true
|
CCC1CC(C)CC1(C)C
|
S=C1NCCN1
| 158.27
| 47.0274
| 1.0213
| 1
| 2
| 24
| 24.06
|
CC(CN)C1=NSC=C1C
|
Cc1csnc1C(C)CN
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 156.254
| 44.3204
| 1.51372
| 3
| 1
| 22
| 38.91
|
CC(C)CN1SC(=N)N=C1
|
CC(C)Cn1cnc(=N)s1
| false
|
CC(C)CC1CCC(C)C1
|
N=c1nc[nH]s1
| 157.242
| 40.7967
| 1.08007
| 4
| 1
| 21
| 41.67
|
O=S1(=O)CC2CON=C2N1
|
O=S1(=O)CC2CON=C2N1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CC2CON=C2N1
| 162.17
| 33.7995
| -1.1207
| 4
| 1
| 16
| 67.76
|
CC1=C(SC=N1)C(O)C=C
|
C=CC(O)c1scnc1C
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 155.222
| 42.0078
| 1.67092
| 3
| 1
| 19
| 33.12
|
CC(N)(CS(O)(=O)=O)C#C
|
C#CC(C)(N)CS(=O)(=O)O
| false
|
CCC(C)(C)CC(C)(C)C
| 163.198
| 37.841
| -0.7752
| 3
| 2
| 19
| 80.39
|
|
COCC1CN(C1)C(N)=S
|
COCC1CN(C(N)=S)C1
| false
|
CCCC1CC(C(C)C)C1
|
C1CNC1
| 160.242
| 43.7244
| -0.1918
| 2
| 1
| 22
| 38.49
|
O=C1NN=CC2=C1C=CS2
|
O=c1[nH]ncc2sccc12
| false
|
CC1CCCC2CCCC12
|
O=c1[nH]ncc2sccc12
| 152.178
| 40.2407
| 0.9846
| 3
| 1
| 14
| 45.75
|
CC1(C)CC1NNC(N)=S
|
CC1(C)CC1NNC(N)=S
| true
|
CC(C)CCC1CC1(C)C
|
C1CC1
| 159.258
| 45.2428
| 0.1227
| 2
| 3
| 23
| 50.08
|
O=S1(=O)C=CC(=N1)N1CC1
|
O=S1(=O)C=CC(N2CC2)=N1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)C=CC(N2CC2)=N1
| 158.182
| 37.0678
| -0.4424
| 3
| 0
| 16
| 49.51
|
C(C1CCO1)C1=NC=NS1
|
c1nsc(CC2CCO2)n1
| false
|
C1CCC(CC2CCC2)C1
|
c1nsc(CC2CCO2)n1
| 156.21
| 37.97
| 0.8695
| 4
| 0
| 18
| 35.01
|
CCN1C=NC(=O)C(Cl)=C1
|
CCn1cnc(=O)c(Cl)c1
| false
|
CCC1CCC(C)C(C)C1
|
O=c1cc[nH]cn1
| 158.588
| 39.181
| 0.9166
| 3
| 0
| 17
| 34.89
|
CC1CC2=C(Cl)C(=O)ON12
|
CC1Cc2c(Cl)c(=O)on21
| false
|
CC1CC2C(C)CC2C1C
|
O=c1cc2n(o1)CC2
| 159.572
| 36.393
| 1.2118
| 3
| 0
| 16
| 35.14
|
CC1=C(CN)C(=N)N(O)S1
|
Cc1sn(O)c(=N)c1CN
| false
|
CCC1C(C)CC(C)C1C
|
N=c1ccs[nH]1
| 159.214
| 37.9766
| 0.03349
| 5
| 3
| 19
| 75.03
|
CC(CN)C1=CC=C(O)S1
|
CC(CN)c1ccc(O)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 157.238
| 43.4532
| 1.5159
| 3
| 2
| 21
| 46.25
|
CC1=NSC=C1C(O)C#C
|
C#CC(O)c1csnc1C
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 153.206
| 40.6438
| 1.11812
| 3
| 1
| 17
| 33.12
|
CCC1CC1(N)S(N)(=O)=O
|
CCC1CC1(N)S(N)(=O)=O
| true
|
CCC1CC1(C)C(C)(C)C
|
C1CC1
| 164.23
| 38.4236
| -0.6402
| 3
| 2
| 22
| 86.18
|
CON=CNC(=S)N1CC1
|
CON=CNC(=S)N1CC1
| true
|
CCCCCC(C)C1CC1
|
C1CN1
| 159.214
| 42.8077
| -0.2338
| 3
| 1
| 19
| 36.63
|
CCC1=C(O)SC(OC)=C1
|
CCc1cc(OC)sc1O
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 158.222
| 41.9138
| 2.0247
| 3
| 1
| 20
| 29.46
|
CC1CCONS(=O)(=O)C1
|
CC1CCONS(=O)(=O)C1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)CCCCON1
| 165.214
| 36.6555
| -0.1228
| 3
| 1
| 21
| 55.4
|
O=CCOCC1=CC=NS1
|
O=CCOCc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.194
| 37.834
| 0.8586
| 4
| 0
| 17
| 39.19
|
CC#CC1=NSC(C)=C1O
|
CC#Cc1nsc(C)c1O
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 153.206
| 41.0678
| 1.52852
| 3
| 1
| 17
| 33.12
|
CCOC1=CC(=N)N(N)S1
|
CCOc1cc(=N)n(N)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1ccs[nH]1
| 159.214
| 39.4831
| 0.14157
| 5
| 2
| 19
| 64.03
|
NN1C=C(Cl)C=C1C=NO
|
Nn1cc(Cl)cc1C=NO
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 159.576
| 38.9729
| 0.6634
| 4
| 2
| 16
| 63.54
|
CC=CC(C)C1=NC=NS1
|
CC=CC(C)c1ncns1
| false
|
CCCC(C)C1CCCC1
|
c1ncsn1
| 154.238
| 43.138
| 2.2177
| 3
| 0
| 20
| 25.78
|
CNC1=CNS(=O)(=O)C1=N
|
CNC1=CNS(=O)(=O)C1=N
| true
|
CCC1CCC(C)(C)C1C
|
N=C1C=CNS1(=O)=O
| 161.186
| 36.9249
| -1.04253
| 4
| 3
| 17
| 82.05
|
NC=CS(=O)(=O)C(O)C#C
|
C#CC(O)S(=O)(=O)C=CN
| false
|
CCCC(C)(C)C(C)CC
| 161.182
| 37.087
| -1.2173
| 4
| 2
| 17
| 80.39
|
|
CC1CCN(O)C(=S)N1C
|
CC1CCN(O)C(=S)N1C
| true
|
CC1CCC(C)C(C)C1C
|
S=C1NCCCN1
| 160.242
| 42.9325
| 0.6865
| 2
| 1
| 22
| 26.71
|
CN=C1CN(C)S(=O)(=O)N1
|
CN=C1CN(C)S(=O)(=O)N1
| true
|
CCC1CC(C)C(C)(C)C1
|
N=C1CNS(=O)(=O)N1
| 163.202
| 38.0445
| -1.2055
| 3
| 1
| 19
| 61.77
|
O=C1CNC(=S)N1N1CC1
|
O=C1CNC(=S)N1N1CC1
| true
|
CC1CCC(C)C1C1CC1
|
O=C1CNC(=S)N1N1CC1
| 157.198
| 39.0197
| -1.0663
| 3
| 1
| 17
| 35.35
|
CCC=C(OC)S(O)(=O)=O
|
CCC=C(OC)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 166.198
| 36.9316
| 0.772
| 3
| 1
| 20
| 63.6
|
|
CC1=NC(CN)=NS1(=O)=O
|
CC1=NC(CN)=NS1(=O)=O
| true
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)C=NC=N1
| 161.186
| 38.5182
| -0.8946
| 4
| 1
| 17
| 84.88
|
NN1C(=N)SC=C1[N+]([O-])=O
|
N=c1scc([N+](=O)[O-])n1N
| false
|
CC(C)C1CCC(C)C1C
|
N=c1[nH]ccs1
| 160.158
| 34.9685
| -0.34893
| 6
| 2
| 14
| 97.94
|
CC1CNC2=C1SC(=O)N2
|
CC1CNc2[nH]c(=O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2c(s1)CCN2
| 156.21
| 41.8444
| 0.9654
| 3
| 2
| 18
| 44.89
|
CCCON1SC(=O)C=C1
|
CCCOn1ccc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 159.21
| 40.317
| 0.7484
| 4
| 0
| 19
| 31.23
|
CC1=C(SC=C1)C1CNC1
|
Cc1ccsc1C1CNC1
| false
|
CC1CCCC1C1CCC1
|
c1csc(C2CNC2)c1
| 153.25
| 44.6667
| 1.74332
| 2
| 1
| 21
| 12.03
|
C=CC1=C(CC#C)SC=C1
|
C#CCc1sccc1C=C
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 148.23
| 46.947
| 2.5668
| 1
| 0
| 18
| 0
|
NC12CNC1CNS2(=O)=O
|
NC12CNC1CNS2(=O)=O
| true
|
CC1(C)CCC2CCC21C
|
O=S1(=O)NCC2NCC21
| 163.202
| 35.6316
| -2.4538
| 4
| 3
| 19
| 84.22
|
C=CC(C=O)C1=CSC=N1
|
C=CC(C=O)c1cscn1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 153.206
| 41.116
| 1.6116
| 3
| 0
| 17
| 29.96
|
C#CCCCC1=NSC=N1
|
C#CCCCc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 152.222
| 41.68
| 1.494
| 3
| 0
| 18
| 25.78
|
CC1=C(CC2CC2)SN=C1
|
Cc1cnsc1CC1CC1
| false
|
CC1CCCC1CC1CC1
|
c1cc(CC2CC2)sn1
| 153.25
| 43.279
| 2.40402
| 2
| 0
| 21
| 12.89
|
CN(C(N)=S)C1=NCCO1
|
CN(C(N)=S)C1=NCCO1
| true
|
CC(C)C(C)C1CCCC1
|
C1=NCCO1
| 159.214
| 42.8024
| -0.452
| 3
| 1
| 19
| 50.85
|
C=CC12NC(C=C1)S2(=O)=O
|
C=CC12C=CC(N1)S2(=O)=O
| false
|
CCC12CCC(C1)C2(C)C
|
O=S1(=O)C2C=CC1N2
| 157.194
| 37.9115
| -0.2174
| 3
| 1
| 17
| 46.17
|
CC1CC=CCS(=O)(=O)N1
|
CC1CC=CCS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)CC=CCCN1
| 161.226
| 40.1415
| 0.2542
| 2
| 1
| 21
| 46.17
|
CNC(=S)N(O)C(=N)C=C
|
C=CC(=N)N(O)C(=S)NC
| false
|
CCC(C)C(C)C(C)CC
| 159.214
| 43.2069
| 0.34517
| 3
| 3
| 19
| 59.35
|
|
C=C1C=NN=CNS1(=O)=O
|
C=C1C=NN=CNS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1C=NN=CNS1(=O)=O
| 159.17
| 38.1795
| -0.5528
| 4
| 1
| 15
| 70.89
|
CC(C)C1=C(O)SC(=O)N1
|
CC(C)c1[nH]c(=O)sc1O
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1[nH]ccs1
| 159.21
| 40.6935
| 1.2654
| 3
| 2
| 19
| 53.09
|
CC1(C)NC(=S)NC1C#N
|
CC1(C)NC(=S)NC1C#N
| true
|
CCC1CC(C)CC1(C)C
|
S=C1NCCN1
| 155.226
| 42.3494
| 0.13488
| 2
| 2
| 19
| 47.85
|
CC1C(C#N)C2=NSC=C12
|
CC1c2csnc2C1C#N
| false
|
CCC1C(C)C2CCCC12
|
c1snc2c1CC2
| 150.206
| 38.883
| 1.86738
| 3
| 0
| 16
| 36.68
|
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