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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CS(=O)(=O)C(=O)C(=C)C#N
|
C=C(C#N)C(=O)S(C)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 159.166
| 34.6038
| -0.36262
| 4
| 0
| 15
| 75
|
|
C1NC1C=CC1=CC=CS1
|
C(=CC1CN1)c1cccs1
| false
|
C1CCC(CCC2CC2)C1
|
C(=CC1CN1)c1cccs1
| 151.234
| 45.1437
| 1.7331
| 2
| 1
| 19
| 21.94
|
CC1=CC(Cl)=C2N=CSN12
|
Cc1cc(Cl)c2ncsn12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2ncsn2c1
| 172.64
| 42.816
| 2.35762
| 3
| 0
| 15
| 17.3
|
CC=C1CC=CNC(=S)N1
|
CC=C1CC=CNC(=S)N1
| true
|
CCC1CCCCC(C)C1
|
C=C1CC=CNC(=S)N1
| 154.238
| 46.3834
| 1.2717
| 1
| 2
| 20
| 24.06
|
NN1C(=O)SC=C1[N+]([O-])=O
|
Nn1c([N+](=O)[O-])csc1=O
| false
|
CC(C)C1CCC(C)C1C
|
O=c1[nH]ccs1
| 161.142
| 35.3838
| -0.4682
| 6
| 1
| 13
| 91.16
|
C1OCC(O1)C1=NSC=C1
|
c1cc(C2COCO2)ns1
| false
|
C1CCC(C2CCCC2)C1
|
c1cc(C2COCO2)ns1
| 157.194
| 36.759
| 1.1885
| 4
| 0
| 17
| 31.35
|
CON1N=CC2=C1C=NS2
|
COn1ncc2sncc21
| false
|
CCC1CCC2CCCC12
|
c1nsc2cn[nH]c12
| 155.182
| 37.909
| 0.5512
| 5
| 0
| 15
| 39.94
|
CN1N=CC=CNS1(=O)=O
|
CN1N=CC=CNS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)NC=CC=NN1
| 161.186
| 37.4505
| -0.7343
| 3
| 1
| 17
| 61.77
|
CNC1=NSC=C1CC=O
|
CNc1nscc1CC=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 156.21
| 41.4287
| 0.9262
| 4
| 1
| 18
| 41.99
|
CC=C(C)C1=COC=C1Cl
|
CC=C(C)c1cocc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1ccoc1
| 156.612
| 43.043
| 3.3562
| 1
| 0
| 19
| 13.14
|
CN1C=CC(C)=C(Cl)C1=O
|
Cc1ccn(C)c(=O)c1Cl
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cccc[nH]1
| 157.6
| 41.43
| 1.34712
| 2
| 0
| 18
| 22
|
CN(C(C)=N)C(=S)N1CC1
|
CC(=N)N(C)C(=S)N1CC1
| false
|
CC(C)C(C)C(C)C1CC1
|
C1CN1
| 157.242
| 45.3347
| 0.51587
| 2
| 1
| 21
| 30.1
|
OCC1OC2CC1S2(=O)=O
|
O=S1(=O)C2CC1C(CO)O2
| false
|
CCC1CC2CC1C2(C)C
|
O=S1(=O)C2COC1C2
| 164.182
| 33.0716
| -1.1093
| 4
| 1
| 18
| 63.6
|
ON1C(=S)NN=CC11CC1
|
ON1C(=S)NN=CC12CC2
| false
|
CC1CCCC2(CC2)C1C
|
S=C1NN=CC2(CC2)N1
| 157.198
| 39.8162
| 0.0841
| 3
| 2
| 17
| 47.86
|
CC1=C(SN=C1)C(C)(C)C
|
Cc1cnsc1C(C)(C)C
| false
|
CC1CCCC1C(C)(C)C
|
c1cnsc1
| 155.266
| 45.551
| 2.74902
| 2
| 0
| 23
| 12.89
|
NC1=CN=C(S1)C=CC=O
|
Nc1cnc(C=CC=O)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 154.194
| 41.6244
| 0.9374
| 4
| 1
| 16
| 55.98
|
CC1=CC2CC(C1)S2(=O)=O
|
CC1=CC2CC(C1)S2(=O)=O
| true
|
CC1CC2CC(C1)C2(C)C
|
O=S1(=O)C2C=CCC1C2
| 158.222
| 39.4868
| 0.8921
| 2
| 0
| 20
| 34.14
|
CNCCNS(=O)(=O)C=O
|
CNCCNS(=O)(=O)C=O
| true
|
CCCCCC(C)(C)CC
| 166.202
| 37.5997
| -1.6846
| 4
| 2
| 20
| 75.27
|
|
CC(=C)C(=O)S(=O)(=O)C=O
|
C=C(C)C(=O)S(=O)(=O)C=O
| false
|
CCC(C)(C)C(C)C(C)C
| 162.166
| 35.4913
| -0.3059
| 4
| 0
| 16
| 68.28
|
|
CCNC(=S)N(C)C(C)=N
|
CCNC(=S)N(C)C(C)=N
| true
|
CCCC(C)C(C)C(C)C
| 159.258
| 47.4384
| 0.80977
| 2
| 2
| 23
| 39.12
|
|
CC1=C(CC#N)NSC1=O
|
Cc1c(CC#N)[nH]sc1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1cc[nH]s1
| 154.194
| 38.9937
| 0.8109
| 3
| 1
| 16
| 56.65
|
CC1=NN2C(O)=CSC2=N1
|
Cc1nc2scc(O)n2n1
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2sccn2n1
| 155.182
| 37.2658
| 0.80482
| 5
| 1
| 15
| 50.42
|
O=CN1C=C2SC=NC2=C1
|
O=Cn1cc2ncsc2c1
| false
|
CCC1CC2CCCC2C1
|
c1nc2c[nH]cc2s1
| 152.178
| 39.7585
| 1.1361
| 4
| 0
| 14
| 34.89
|
CC1=NC=C(S1)C1COC1
|
Cc1ncc(C2COC2)s1
| false
|
CC1CCC(C2CCC2)C1
|
c1ncc(C2COC2)s1
| 155.222
| 40.411
| 1.56532
| 3
| 0
| 19
| 22.12
|
NC1CC1NS(=O)(=O)CO
|
NC1CC1NS(=O)(=O)CO
| true
|
CCC(C)(C)CC1CC1C
|
C1CC1
| 166.202
| 35.5217
| -2.0448
| 4
| 3
| 20
| 92.42
|
C=CN1C(=N)C2CN2C1=S
|
C=CN1C(=N)C2CN2C1=S
| true
|
CCC1C(C)C2CC2C1C
|
N=C1NC(=S)N2CC12
| 153.21
| 42.8547
| 0.39187
| 2
| 1
| 17
| 30.1
|
CC(C=O)C1=NN=C(C)S1
|
Cc1nnc(C(C)C=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1nncs1
| 156.21
| 39.125
| 1.14892
| 4
| 0
| 18
| 42.85
|
CC1=CSC2=NCC(=O)N12
|
CC1=CSC2=NCC(=O)N12
| true
|
CC1CCC2CCC(C)C12
|
O=C1CN=C2SC=CN12
| 154.194
| 40.496
| 0.7927
| 3
| 0
| 16
| 32.67
|
CCOC1=C(CN)C=CS1
|
CCOc1sccc1CN
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 157.238
| 43.3794
| 1.6055
| 3
| 1
| 21
| 35.25
|
O=C1SC=C2CC(C#N)N12
|
N#CC1Cc2csc(=O)n21
| false
|
CCC1CC2CCC(C)C12
|
O=c1scc2n1CC2
| 152.178
| 36.933
| 0.53058
| 4
| 0
| 14
| 45.79
|
CC1CC(=C)C2=C1N=NS2
|
C=C1CC(C)c2nnsc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CCc2nnsc21
| 152.222
| 41.975
| 2.0585
| 3
| 0
| 18
| 25.78
|
CC(=O)NC(=S)NCCN
|
CC(=O)NC(=S)NCCN
| true
|
CCCCC(C)CC(C)C
| 161.23
| 43.4718
| -1.0443
| 3
| 3
| 21
| 67.15
|
|
CC1=C(CCO)SC(=O)N1
|
Cc1[nH]c(=O)sc1CCO
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 159.21
| 40.4665
| 0.27962
| 3
| 2
| 19
| 53.09
|
CC1(CN)CCS(=O)(=O)O1
|
CC1(CN)CCS(=O)(=O)O1
| true
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)CCCO1
| 165.214
| 36.9482
| -0.5461
| 4
| 1
| 21
| 69.39
|
CCS(=O)(=O)C(C=O)=CN
|
CCS(=O)(=O)C(C=O)=CN
| true
|
CCC(CC)C(C)(C)CC
| 163.198
| 37.7952
| -0.5799
| 4
| 1
| 19
| 77.23
|
|
O=CC1=CC=C2N=CSN12
|
O=Cc1ccc2ncsn12
| false
|
CCC1CCC2CCCC12
|
c1cc2ncsn2c1
| 152.178
| 38.4565
| 1.2083
| 4
| 0
| 14
| 34.37
|
CC1C(CS1(=O)=O)C(C)=O
|
CC(=O)C1CS(=O)(=O)C1C
| false
|
CC(C)C1CC(C)(C)C1C
|
O=S1(=O)CCC1
| 162.21
| 37.4198
| 0.0085
| 3
| 0
| 20
| 51.21
|
CN(NCC(C)=C)C(N)=S
|
C=C(C)CNN(C)C(N)=S
| false
|
CC(C)CCC(C)C(C)C
| 159.258
| 47.3651
| 0.2425
| 2
| 2
| 23
| 41.29
|
|
CC12CC1C1=NSC=C1C2
|
CC12Cc3csnc3C1C2
| false
|
CC12CC3CCCC3C1C2
|
c1snc2c1CC1CC21
| 151.234
| 41.283
| 2.1928
| 2
| 0
| 19
| 12.89
|
COS(=O)(=O)C(CO)C=C
|
C=CC(CO)S(=O)(=O)OC
| false
|
CCC(CC)C(C)(C)CC
| 166.198
| 36.9996
| -0.4905
| 4
| 1
| 20
| 63.6
|
|
N=C1NCC(C=O)S1(=O)=O
|
N=C1NCC(C=O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
N=C1NCCS1(=O)=O
| 162.17
| 34.5012
| -1.49333
| 4
| 2
| 16
| 87.09
|
OS(=O)(=O)C(=C)C#CC#C
|
C#CC#CC(=C)S(=O)(=O)O
| false
|
CCCCC(C)C(C)(C)C
| 156.162
| 37.2976
| 0.0245
| 2
| 1
| 14
| 54.37
|
|
C=NN1SN=C(C#C)C1=O
|
C#Cc1nsn(N=C)c1=O
| false
|
CCC1CCC(CC)C1C
|
O=c1cns[nH]1
| 153.166
| 39.256
| -0.2502
| 5
| 0
| 13
| 47.25
|
C=CC1=CN(N=C)C(=O)S1
|
C=Cc1cn(N=C)c(=O)s1
| false
|
CCC1CC(C)C(CC)C1
|
O=c1[nH]ccs1
| 154.194
| 43.617
| 1.0165
| 4
| 0
| 16
| 34.36
|
O=CCCOC1=CSC=C1
|
O=CCCOc1ccsc1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 156.206
| 40.495
| 1.7159
| 3
| 0
| 18
| 26.3
|
COC1=NC=C(S1)C1CC1
|
COc1ncc(C2CC2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1ncc(C2CC2)s1
| 155.222
| 40.641
| 2.0291
| 3
| 0
| 19
| 22.12
|
CN=CNN1SC(=O)C=C1
|
CN=CNn1ccc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1cc[nH]s1
| 157.198
| 42.3557
| 0.1114
| 4
| 1
| 17
| 46.39
|
C1CC2=C(SC=C2)C2OC12
|
c1cc2c(s1)C1OC1CC2
| false
|
C1CC2CCC3CC3C2C1
|
c1cc2c(s1)C1OC1CC2
| 152.218
| 40.254
| 2.1342
| 2
| 0
| 18
| 12.53
|
NC1=NC(=CS1)C(O)C=C
|
C=CC(O)c1csc(N)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 156.21
| 41.6832
| 0.9447
| 4
| 2
| 18
| 59.14
|
NC(=O)CN1C=CC(Cl)=C1
|
NC(=O)Cn1ccc(Cl)c1
| false
|
CC(C)CC1CCC(C)C1
|
c1cc[nH]c1
| 158.588
| 38.6364
| 0.6268
| 2
| 1
| 17
| 48.02
|
COS(=O)(=O)C1CN(C)C1
|
COS(=O)(=O)C1CN(C)C1
| true
|
CCC(C)(C)C1CC(C)C1
|
C1CNC1
| 165.214
| 37.2138
| -0.7234
| 4
| 0
| 21
| 46.61
|
CC1=NC(OC=C)=C(N)S1
|
C=COc1nc(C)sc1N
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 156.21
| 42.0884
| 1.55602
| 4
| 1
| 18
| 48.14
|
ON1C2CC2(NC1=S)C#C
|
C#CC12CC1N(O)C(=S)N2
| false
|
CCC12CC(C)C(C)C1C2
|
S=C1NC2CC2N1
| 154.194
| 39.3282
| -0.29
| 2
| 2
| 16
| 35.5
|
CC1CN(C)CCS1(=O)=O
|
CC1CN(C)CCS1(=O)=O
| true
|
CC1CCC(C)(C)C(C)C1
|
O=S1(=O)CCNCC1
| 163.242
| 40.7458
| -0.2649
| 3
| 0
| 23
| 37.38
|
CC(OS(C)(=O)=O)=CC=C
|
C=CC=C(C)OS(C)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 162.21
| 39.8828
| 1.0524
| 3
| 0
| 20
| 43.37
|
|
NC(=S)N1CC2NCC2O1
|
NC(=S)N1CC2NCC2O1
| true
|
CC(C)C1CC2CCC2C1
|
C1NOC2CNC12
| 159.214
| 40.1551
| -1.1824
| 3
| 2
| 19
| 50.52
|
CC(O)CC1=C(N)N=NS1
|
CC(O)Cc1snnc1N
| false
|
CC(C)CC1CCCC1C
|
c1csnn1
| 159.214
| 39.7062
| 0.0436
| 5
| 2
| 19
| 72.03
|
CN1CC(=O)CCS1(=O)=O
|
CN1CC(=O)CCS1(=O)=O
| true
|
CC1CCC(C)(C)C(C)C1
|
O=C1CCS(=O)(=O)NC1
| 163.198
| 36.0408
| -0.7792
| 3
| 0
| 19
| 54.45
|
NC1=C(SC=N1)C#CC#C
|
C#CC#Cc1scnc1N
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 148.19
| 42.2374
| 0.71
| 3
| 1
| 14
| 38.91
|
C=CC1=CN(C=O)C(=N)S1
|
C=Cc1cn(C=O)c(=N)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1[nH]ccs1
| 154.194
| 40.4032
| 0.71037
| 4
| 1
| 16
| 45.85
|
O=S1(=O)CC2=CCCC2=C1
|
O=S1(=O)C=C2CCC=C2C1
| false
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)C=C2CCC=C2C1
| 156.206
| 39.1868
| 1.0189
| 2
| 0
| 18
| 34.14
|
CC1CN2SC(=O)N=C2C1
|
CC1Cc2nc(=O)sn2C1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1nc2n(s1)CCC2
| 156.21
| 39.242
| 0.497
| 4
| 0
| 18
| 34.89
|
NCCC1CONS1(=O)=O
|
NCCC1CONS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCON1
| 166.202
| 35.4669
| -1.4316
| 4
| 2
| 20
| 81.42
|
C=C(C#N)C1NCS1(=O)=O
|
C=C(C#N)C1NCS1(=O)=O
| true
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CNC1
| 158.182
| 35.4635
| -0.63222
| 4
| 1
| 16
| 69.96
|
CC1=CC=C(S1)C(=C)CO
|
C=C(CO)c1ccc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 154.234
| 45.1758
| 2.06202
| 2
| 1
| 20
| 20.23
|
CCC1=CSN(C)C1=NO
|
CCc1csn(C)c1=NO
| false
|
CCC1CCC(C)C1CC
|
N=c1ccs[nH]1
| 158.226
| 40.0175
| 0.9389
| 4
| 1
| 20
| 37.52
|
CN1C2CC2C(=C)S1(=O)=O
|
C=C1C2CC2N(C)S1(=O)=O
| false
|
CC1C2CC2C(C)C1(C)C
|
C=C1C2CC2NS1(=O)=O
| 159.21
| 37.7178
| 0.1638
| 2
| 0
| 19
| 37.38
|
CC(=C)C1=CS(=O)(=O)CC1
|
C=C(C)C1=CS(=O)(=O)CC1
| false
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)C=CCC1
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
NC1=C(O)C(Cl)=C2CCN12
|
Nc1c(O)c(Cl)c2n1CC2
| false
|
CC1C(C)C2CCC2C1C
|
c1cc2n(c1)CC2
| 158.588
| 39.2232
| 0.9854
| 3
| 2
| 17
| 51.18
|
CC1(C)NCC2=C1N=NS2
|
CC1(C)NCc2snnc21
| false
|
CC1(C)CCC2CCCC21
|
C1NCc2snnc21
| 155.226
| 39.7747
| 0.8764
| 4
| 1
| 19
| 37.81
|
CCNN1C=C(N)C(Cl)=C1
|
CCNn1cc(N)c(Cl)c1
| false
|
CCCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 159.62
| 43.7561
| 1.2871
| 3
| 2
| 20
| 42.98
|
CN1CCCC2=CSN=C12
|
CN1CCCc2csnc21
| false
|
CC1CCCC2CCCC12
|
c1snc2c1CCCN2
| 154.238
| 43.705
| 1.5255
| 3
| 0
| 20
| 16.13
|
N#CCC#CC1=NN=NS1
|
N#CCC#Cc1nnns1
| false
|
CCCCCC1CCCC1
|
c1nnns1
| 150.166
| 34.812
| 0.19828
| 5
| 0
| 12
| 62.46
|
CN1N=C2SNC=C2C1=O
|
Cn1nc2s[nH]cc-2c1=O
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]nc2s[nH]cc1-2
| 155.182
| 38.3277
| 0.2747
| 4
| 1
| 15
| 50.68
|
C=CN(C=C)C(=S)NN=C
|
C=CN(C=C)C(=S)NN=C
| true
|
CCCC(C)C(CC)CC
| 155.226
| 47.5157
| 1.0655
| 2
| 1
| 19
| 27.63
|
|
CC(=C)N1C=C(N)SC1=O
|
C=C(C)n1cc(N)sc1=O
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1[nH]ccs1
| 156.21
| 43.9954
| 0.9826
| 4
| 1
| 18
| 48.02
|
COC1=C(Cl)C(N)=CN1N
|
COc1c(Cl)c(N)cn1N
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 161.592
| 40.5568
| 0.4461
| 4
| 2
| 18
| 66.2
|
O=C1C2NC1S(=O)(=O)C=C2
|
O=C1C2C=CS(=O)(=O)C1N2
| false
|
CC1C2CCC(C)(C)C1C2
|
O=C1C2C=CS(=O)(=O)C1N2
| 159.166
| 33.7785
| -1.2045
| 4
| 1
| 15
| 63.24
|
CN1C(C)(CN)CS1(=O)=O
|
CN1C(C)(CN)CS1(=O)=O
| true
|
CCC1(C)CC(C)(C)C1C
|
O=S1(=O)CCN1
| 164.23
| 39.0092
| -1.021
| 3
| 1
| 22
| 63.4
|
CCC1C(C)=NOS1(=O)=O
|
CCC1C(C)=NOS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)CC=NO1
| 163.198
| 37.1928
| 0.5009
| 4
| 0
| 19
| 55.73
|
CN1CC=NNCS1(=O)=O
|
CN1CC=NNCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CNN=CCN1
| 163.202
| 38.0445
| -1.2055
| 4
| 1
| 19
| 61.77
|
CC(=C)COC1=NN=CS1
|
C=C(C)COc1nncs1
| false
|
CC(C)CCC1CCCC1
|
c1nncs1
| 156.21
| 40.218
| 1.493
| 4
| 0
| 18
| 35.01
|
OCS(=O)(=O)N1CCC=C1
|
O=S(=O)(CO)N1C=CCC1
| false
|
CCC(C)(C)C1CCCC1
|
C1=CNCC1
| 163.198
| 36.4686
| -0.5146
| 3
| 1
| 19
| 57.61
|
N=C1SNC2=C1C=CCC2
|
N=c1s[nH]c2c1C=CCC2
| false
|
CC1CCC2CCCCC12
|
N=c1s[nH]c2c1C=CCC2
| 152.222
| 41.8794
| 1.51507
| 2
| 2
| 18
| 39.64
|
CC1CN1C1=NSNC1=O
|
CC1CN1c1ns[nH]c1=O
| false
|
CC1CCCC1C1CC1C
|
O=c1[nH]snc1N1CC1
| 157.198
| 39.5427
| 0.0399
| 4
| 1
| 17
| 48.76
|
CC(CC1=CN=CS1)C#N
|
CC(C#N)Cc1cncs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 152.222
| 40.595
| 1.84528
| 3
| 0
| 18
| 36.68
|
CN1CC=CC2=C1SN=C2
|
CN1CC=Cc2cnsc21
| false
|
CC1CCCC2CCCC12
|
C1=Cc2cnsc2NC1
| 152.222
| 44.418
| 1.6061
| 3
| 0
| 18
| 16.13
|
O=C1CCOC2=C1N=CS2
|
O=C1CCOc2scnc21
| false
|
CC1CCCC2CCCC12
|
O=C1CCOc2scnc21
| 155.178
| 36.5565
| 1.1083
| 4
| 0
| 15
| 39.19
|
CCC1=CC(O)S(=O)(=O)C1
|
CCC1=CC(O)S(=O)(=O)C1
| true
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CC=CC1
| 162.21
| 38.1676
| 0.0696
| 3
| 1
| 20
| 54.37
|
COC1=NSC(N)=C1C#C
|
C#Cc1c(OC)nsc1N
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 154.194
| 41.0134
| 0.7152
| 4
| 1
| 16
| 48.14
|
CC1(C)C=CC2=NSC=C12
|
CC1(C)C=Cc2nscc21
| false
|
CC1(C)CCC2CCCC21
|
C1=Cc2nscc2C1
| 151.234
| 44.174
| 2.4475
| 2
| 0
| 19
| 12.89
|
CNCS(=O)(=O)CCC#N
|
CNCS(=O)(=O)CCC#N
| true
|
CCCCC(C)(C)CCC
| 162.214
| 37.9435
| -0.50822
| 4
| 1
| 20
| 69.96
|
|
CC(N)C1CN1S(N)(=O)=O
|
CC(N)C1CN1S(N)(=O)=O
| true
|
CC(C)C1CC1C(C)(C)C
|
C1CN1
| 165.218
| 37.2506
| -1.7787
| 3
| 2
| 21
| 89.19
|
O=S1(=O)CCC2=CCC=C12
|
O=S1(=O)CCC2=CCC=C21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCC2=CCC=C21
| 156.206
| 39.1868
| 1.0189
| 2
| 0
| 18
| 34.14
|
NCC1=C(CO)SC(=N)N1
|
N=c1[nH]c(CN)c(CO)s1
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]ccs1
| 159.214
| 38.3386
| -0.49333
| 4
| 4
| 19
| 85.89
|
CC1CN(CC1N)C(N)=S
|
CC1CN(C(N)=S)CC1N
| false
|
CC(C)C1CC(C)C(C)C1
|
C1CCNC1
| 159.258
| 45.4978
| -0.491
| 2
| 2
| 23
| 55.28
|
CC1=C(C=CC1)S(C)(=O)=O
|
CC1=C(S(C)(=O)=O)C=CC1
| false
|
CC1CCCC1C(C)(C)C
|
C1=CCC=C1
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
CC1NC1C1=C(O)N=NS1
|
CC1NC1c1snnc1O
| false
|
CC1CCCC1C1CC1C
|
c1nnsc1C1CN1
| 157.198
| 36.9125
| 0.2765
| 5
| 2
| 17
| 67.95
|
CC(O)S(=O)(=O)N(C)N=C
|
C=NN(C)S(=O)(=O)C(C)O
| false
|
CCC(C)C(C)(C)C(C)C
| 166.202
| 37.9126
| -0.7981
| 4
| 1
| 20
| 69.97
|
|
CNC(=S)NCC#CC=O
|
CNC(=S)NCC#CC=O
| true
|
CCCCCCC(C)CC
| 156.21
| 43.5004
| -0.7174
| 2
| 2
| 18
| 41.13
|
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