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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCOCC1=NSC=N1
|
CCCOCc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 158.226
| 39.856
| 1.4647
| 4
| 0
| 20
| 35.01
|
O=S1(=O)CC2C3NCC1C23
|
O=S1(=O)CC2C3NCC1C23
| true
|
CC1(C)CC2C3CCC1C32
|
O=S1(=O)CC2C3NCC1C23
| 159.21
| 36.3455
| -0.9988
| 3
| 1
| 19
| 46.17
|
CC1=CNCC(=C)S1(=O)=O
|
C=C1CNC=C(C)S1(=O)=O
| false
|
CC1CCCC(C)C1(C)C
|
C=C1CNC=CS1(=O)=O
| 159.21
| 39.8195
| 0.3794
| 3
| 1
| 19
| 46.17
|
O=C1NCC2=C(N1)C=CS2
|
O=C1NCc2sccc2N1
| false
|
CC1CCC2CCCC2C1
|
O=C1NCc2sccc2N1
| 154.194
| 40.1774
| 1.3832
| 2
| 2
| 16
| 41.13
|
CC1=NN=COCS1(=O)=O
|
CC1=NN=COCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)C=NN=COC1
| 162.17
| 36.4728
| -0.2494
| 5
| 0
| 16
| 68.09
|
N=C1NC(=S)NC1=CC=O
|
N=C1NC(=S)NC1=CC=O
| true
|
CCCC1CC(C)CC1C
|
C=C1NC(=S)NC1=N
| 155.182
| 40.7431
| -0.47583
| 3
| 3
| 15
| 64.98
|
CS(=O)(=O)C(C=C)=CC#C
|
C#CC=C(C=C)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 156.206
| 41.9568
| 0.7341
| 2
| 0
| 18
| 34.14
|
|
OC1=C2NCCN2C(=N)S1
|
N=c1sc(O)c2n1CCN2
| false
|
CC1CC(C)C2CCCC12
|
N=c1scc2n1CCN2
| 157.198
| 38.3182
| 0.16017
| 5
| 3
| 17
| 61.04
|
O1C=COC1C1=CSC=N1
|
C1=COC(c2cscn2)O1
| false
|
C1CCC(C2CCCC2)C1
|
C1=COC(c2cscn2)O1
| 155.178
| 36.165
| 1.6597
| 4
| 0
| 15
| 31.35
|
C(C1CCC1)C1=CSC=C1
|
c1cc(CC2CCC2)cs1
| false
|
C1CCC(CC2CCC2)C1
|
c1cc(CC2CCC2)cs1
| 152.262
| 45.364
| 3.0907
| 1
| 0
| 22
| 0
|
CN1C(CCS1(=O)=O)C=O
|
CN1C(C=O)CCS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCCN1
| 163.198
| 36.0188
| -0.7808
| 3
| 0
| 19
| 54.45
|
CC1(C)OS(=O)(=O)NC=C1
|
CC1(C)C=CNS(=O)(=O)O1
| false
|
CC1(C)CCCC(C)(C)C1
|
O=S1(=O)NC=CCO1
| 163.198
| 36.3595
| 0.1433
| 3
| 1
| 19
| 55.4
|
OCS(=O)(=O)CCOC=C
|
C=COCCS(=O)(=O)CO
| false
|
CCCCCC(C)(C)CC
| 166.198
| 37.0216
| -0.4889
| 4
| 1
| 20
| 63.6
|
|
CC(CN)C1=CSC(=O)N1
|
CC(CN)c1csc(=O)[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 158.226
| 42.4091
| 0.4986
| 3
| 2
| 20
| 58.88
|
CS(=O)(=O)C(=C)C(=O)C=C
|
C=CC(=O)C(=C)S(C)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 160.194
| 39.1878
| 0.2998
| 3
| 0
| 18
| 51.21
|
|
COS(=O)(=O)C(C)(C)C#C
|
C#CC(C)(C)S(=O)(=O)OC
| false
|
CCC(C)(C)C(C)(C)CC
| 162.21
| 38.8408
| 0.3744
| 3
| 0
| 20
| 43.37
|
|
O=C1C=CCS(=O)(=O)C1=O
|
O=C1C=CCS(=O)(=O)C1=O
| true
|
CC1CCCC(C)(C)C1C
|
O=C1C=CCS(=O)(=O)C1=O
| 160.15
| 32.9408
| -0.9333
| 4
| 0
| 14
| 68.28
|
N=C1C=CNC2=CSC=C12
|
N=c1cc[nH]c2cscc12
| false
|
CC1CCCC2CCCC12
|
N=c1cc[nH]c2cscc12
| 150.206
| 42.0304
| 1.70887
| 2
| 2
| 16
| 39.64
|
ClC1=CN2CC3OC3C2=C1
|
Clc1cc2n(c1)CC1OC21
| false
|
CC1CC2CC3CC3C2C1
|
c1cc2n(c1)CC1OC21
| 155.584
| 37.056
| 1.595
| 2
| 0
| 16
| 17.46
|
OC1COCC2=C1C=NS2
|
OC1COCc2sncc21
| false
|
CC1CCCC2CCCC12
|
c1nsc2c1CCOC2
| 157.194
| 36.7298
| 0.7067
| 4
| 1
| 17
| 42.35
|
OCC=C1C=COS1(=O)=O
|
O=S1(=O)OC=CC1=CCO
| false
|
CCCC1CCCC1(C)C
|
C=C1C=COS1(=O)=O
| 162.166
| 34.3136
| -0.2637
| 4
| 1
| 16
| 63.6
|
CN1OC(C#C)=C(Cl)C1=N
|
C#Cc1on(C)c(=N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
N=c1cco[nH]1
| 156.572
| 36.4787
| 0.73227
| 3
| 1
| 15
| 41.92
|
NC1=C(O)SN=C1CC=C
|
C=CCc1nsc(O)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 156.21
| 42.0922
| 1.1594
| 4
| 2
| 18
| 59.14
|
C1CC11CN2SC=CC2=N1
|
C1=CC2=NC3(CC3)CN2S1
| false
|
C1CC2CC3(CC3)CC2C1
|
C1=CC2=NC3(CC3)CN2S1
| 152.222
| 42.837
| 1.4086
| 3
| 0
| 18
| 15.6
|
C=CC1CNS(=O)(=O)C1=C
|
C=CC1CNS(=O)(=O)C1=C
| true
|
CCC1CCC(C)(C)C1C
|
C=C1CCNS1(=O)=O
| 159.21
| 39.7495
| 0.2353
| 2
| 1
| 19
| 46.17
|
CCC#CC1=NSC=C1O
|
CCC#Cc1nscc1O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 153.206
| 40.9478
| 1.6102
| 3
| 1
| 17
| 33.12
|
COC(=C)N1C=CC(Cl)=C1
|
C=C(OC)n1ccc(Cl)c1
| false
|
CCC(C)C1CCC(C)C1
|
c1cc[nH]c1
| 157.6
| 41.781
| 2.2161
| 2
| 0
| 18
| 14.16
|
NC1CNC=C1S(O)(=O)=O
|
NC1CNC=C1S(=O)(=O)O
| false
|
CC1CCCC1C(C)(C)C
|
C1=CNCC1
| 164.186
| 35.6097
| -1.3539
| 4
| 3
| 18
| 92.42
|
OC1CS(=O)(=O)CCC1=O
|
O=C1CCS(=O)(=O)CC1O
| false
|
CC1CCC(C)(C)CC1C
|
O=C1CCS(=O)(=O)CC1
| 164.182
| 34.2846
| -1.2651
| 4
| 1
| 18
| 71.44
|
NC1CCCS(=O)(=O)OC1
|
NC1CCCS(=O)(=O)OC1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CCCCCO1
| 165.214
| 36.9482
| -0.5461
| 4
| 1
| 21
| 69.39
|
O=S1(=O)NC2=CCC=C2N1
|
O=S1(=O)NC2=CCC=C2N1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)NC2=CCC=C2N1
| 158.182
| 35.9742
| -0.4045
| 2
| 2
| 16
| 58.2
|
NN=CS(=O)(=O)NCC#C
|
C#CCNS(=O)(=O)C=NN
| false
|
CCCCC(C)(C)CCC
| 161.186
| 38.4349
| -1.559
| 4
| 2
| 17
| 84.55
|
|
CC(C)=CC1=C(C)SC=C1
|
CC(C)=Cc1ccsc1C
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 152.262
| 48.381
| 3.47972
| 1
| 0
| 22
| 0
|
CC(CO)CC1=NC=NS1
|
CC(CO)Cc1ncns1
| false
|
CCC(C)CC1CCCC1
|
c1ncsn1
| 158.226
| 39.8628
| 0.709
| 4
| 1
| 20
| 46.01
|
CC1C(C)(C)OCS1(=O)=O
|
CC1C(C)(C)OCS1(=O)=O
| true
|
CC1C(C)(C)CCC1(C)C
|
O=S1(=O)CCOC1
| 164.226
| 38.4128
| 0.556
| 3
| 0
| 22
| 43.37
|
N#CC1=NSC(=C1)N1CC1
|
N#Cc1cc(N2CC2)sn1
| false
|
CCC1CCC(C2CC2)C1
|
c1cc(N2CC2)sn1
| 151.194
| 39.042
| 0.83478
| 4
| 0
| 15
| 39.69
|
C1CC(CO1)C1=CSC=N1
|
c1nc(C2CCOC2)cs1
| false
|
C1CCC(C2CCCC2)C1
|
c1nc(C2CCOC2)cs1
| 155.222
| 40.291
| 1.647
| 3
| 0
| 19
| 22.12
|
CS(=O)(=O)NCC#CCO
|
CS(=O)(=O)NCC#CCO
| true
|
CCCCCCC(C)(C)C
| 163.198
| 37.7083
| -1.4687
| 3
| 2
| 19
| 66.4
|
|
O=S1(=O)CC2NC2CCN1
|
O=S1(=O)CC2NC2CCN1
| true
|
CC1(C)CCCC2CC2C1
|
O=S1(=O)CC2NC2CCN1
| 162.214
| 37.1182
| -1.3501
| 3
| 2
| 20
| 68.11
|
C=CC=CC1=NNSC1=O
|
C=CC=Cc1n[nH]sc1=O
| false
|
CCCCC1CCCC1C
|
O=c1cn[nH]s1
| 154.194
| 41.9657
| 1.0306
| 3
| 1
| 16
| 45.75
|
C1NC1C1NC2=CSN=C12
|
c1snc2c1NC2C1CN1
| false
|
C1CC2CC(C3CC3)C2C1
|
c1snc2c1NC2C1CN1
| 153.21
| 40.2684
| 0.5815
| 4
| 2
| 17
| 46.86
|
CC#CCS(=O)(=O)CC=C
|
C=CCS(=O)(=O)CC#CC
| false
|
CCCCC(C)(C)CCC
| 158.222
| 42.3008
| 0.6105
| 2
| 0
| 20
| 34.14
|
|
CN1SC(=O)C(OC=C)=C1
|
C=COc1cn(C)sc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1cc[nH]s1
| 157.194
| 40.385
| 0.9691
| 4
| 0
| 17
| 31.23
|
CN1C2CC(=O)S(=O)(=O)C12
|
CN1C2CC(=O)S(=O)(=O)C21
| false
|
CC1C2CC(C)C(C)(C)C12
|
O=C1CC2NC2S1(=O)=O
| 161.182
| 33.8828
| -1.0284
| 4
| 0
| 17
| 54.22
|
CCC1ON=CNS1(=O)=O
|
CCC1ON=CNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CON=CN1
| 164.186
| 35.7115
| -0.3846
| 4
| 1
| 18
| 67.76
|
OC(=O)C1=C(SC=N1)C=C
|
C=Cc1scnc1C(=O)O
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 155.178
| 39.1643
| 1.4843
| 3
| 1
| 15
| 50.19
|
CC=CN1SC=C(C)C1=O
|
CC=Cn1scc(C)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 155.222
| 44.32
| 1.70882
| 3
| 0
| 19
| 22
|
OCC1=NSC=C1C1CC1
|
OCc1nscc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
c1nscc1C1CC1
| 155.222
| 40.0118
| 1.5128
| 3
| 1
| 19
| 33.12
|
C=CC1=C2OCOC2=CS1
|
C=Cc1scc2c1OCO2
| false
|
CCC1CCC2CCCC12
|
c1scc2c1OCO2
| 154.19
| 40.533
| 2.1198
| 3
| 0
| 16
| 18.46
|
CC1=NC(N)=C(CC#N)S1
|
Cc1nc(N)c(CC#N)s1
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 153.21
| 40.5804
| 1.0998
| 4
| 1
| 17
| 62.7
|
CCC1=CS(=O)(=O)NOC1
|
CCC1=CS(=O)(=O)NOC1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCON1
| 163.198
| 36.3815
| 0.1449
| 3
| 1
| 19
| 55.4
|
CC12OC1S(=O)(=O)OC2=C
|
C=C1OS(=O)(=O)C2OC12C
| false
|
CC1CC(C)(C)C2CC12C
|
C=C1OS(=O)(=O)C2OC12
| 162.166
| 32.4228
| -0.0249
| 4
| 0
| 16
| 55.9
|
COS(=O)(=O)C1(C)CC1N
|
COS(=O)(=O)C1(C)CC1N
| true
|
CCC(C)(C)C1(C)CC1C
|
C1CC1
| 165.214
| 36.9262
| -0.5477
| 4
| 1
| 21
| 69.39
|
NC1COC2=C(C1)SC=C2
|
NC1COc2ccsc2C1
| false
|
CC1CCC2CCCC2C1
|
c1cc2c(s1)CCCO2
| 155.222
| 41.4934
| 1.0103
| 3
| 1
| 19
| 35.25
|
CC(=C)C1=C(Cl)C=CN1N
|
C=C(C)c1c(Cl)ccn1N
| false
|
CC(C)C1C(C)CCC1C
|
c1cc[nH]c1
| 156.616
| 44.3004
| 1.8884
| 2
| 1
| 19
| 30.95
|
C=CCC1=C(C=C)C=CS1
|
C=CCc1sccc1C=C
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 150.246
| 48.311
| 3.1196
| 1
| 0
| 20
| 0
|
ClC1=COC(CCC#C)=C1
|
C#CCCc1cc(Cl)co1
| false
|
CCCCC1CCC(C)C1
|
c1ccoc1
| 154.596
| 40.872
| 2.4988
| 1
| 0
| 17
| 13.14
|
OCC1C2CNNC(=S)N12
|
OCC1C2CNNC(=S)N12
| true
|
CCC1C2CCCC(C)C12
|
S=C1NNCC2CN12
| 159.214
| 40.2372
| -1.5758
| 3
| 3
| 19
| 47.3
|
CC1=CSC(=N1)C(O)CO
|
Cc1csc(C(O)CO)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 159.21
| 38.8966
| 0.47722
| 4
| 2
| 19
| 53.35
|
NC1C2OC1C1=C2SC=N1
|
NC1C2OC1c1scnc12
| false
|
CC1C2CC1C1CCCC21
|
c1nc2c(s1)C1CC2O1
| 154.194
| 36.6564
| 0.5964
| 4
| 1
| 16
| 48.14
|
N=C1OC2=C(C=CS2)C=N1
|
N=c1ncc2ccsc2o1
| false
|
CC1CCC2CCCC2C1
|
N=c1ncc2ccsc2o1
| 152.178
| 37.7407
| 1.36877
| 4
| 1
| 14
| 49.88
|
NC(=O)N1CC2=CSN=C12
|
NC(=O)N1Cc2csnc21
| false
|
CC(C)C1CC2CCCC21
|
c1snc2c1CN2
| 155.182
| 37.8804
| 0.5418
| 3
| 1
| 15
| 59.22
|
CC1OS(=O)(=O)C1(C)C=O
|
CC1OS(=O)(=O)C1(C)C=O
| true
|
CCC1(C)C(C)CC1(C)C
|
O=S1(=O)CCO1
| 164.182
| 33.9358
| -0.3075
| 4
| 0
| 18
| 60.44
|
ClC1=CC=NN2C=CC=C12
|
Clc1ccnn2cccc12
| false
|
CC1CCCC2CCCC12
|
c1cnn2cccc2c1
| 152.584
| 40.202
| 1.9877
| 2
| 0
| 15
| 17.3
|
NS(=O)(=O)C1CCC1C#C
|
C#CC1CCC1S(N)(=O)=O
| false
|
CCC1CCC1C(C)(C)C
|
C1CCC1
| 159.21
| 38.4522
| -0.3133
| 2
| 1
| 19
| 60.16
|
CC(C=O)C1CS(=O)(=O)C1
|
CC(C=O)C1CS(=O)(=O)C1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCC1
| 162.21
| 37.3718
| -0.134
| 3
| 0
| 20
| 51.21
|
COCC1=CN=CC(Cl)=C1
|
COCc1cncc(Cl)c1
| false
|
CCCC1CCCC(C)C1
|
c1ccncc1
| 157.6
| 39.96
| 1.8814
| 2
| 0
| 18
| 22.12
|
CCC12CN1C(=S)NC2C
|
CCC12CN1C(=S)NC2C
| true
|
CCC12CC1C(C)CC2C
|
S=C1NCC2CN12
| 156.254
| 44.9237
| 0.7274
| 1
| 1
| 22
| 15.04
|
CC1=C(SN=C1)C=CCO
|
Cc1cnsc1C=CCO
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 155.222
| 42.9708
| 1.45702
| 3
| 1
| 19
| 33.12
|
CC(CO)CCNC(N)=S
|
CC(CO)CCNC(N)=S
| true
|
CCC(C)CCCC(C)C
| 162.258
| 45.6549
| -0.1619
| 2
| 3
| 24
| 58.28
|
|
CC(O)CS(=O)(=O)C=CN
|
CC(O)CS(=O)(=O)C=CN
| true
|
CCCC(C)(C)CC(C)C
| 165.214
| 38.795
| -0.7881
| 4
| 2
| 21
| 80.39
|
|
N#CC1=CC=C2C=CSN12
|
N#Cc1ccc2ccsn12
| false
|
CCC1CCC2CCCC12
|
c1cc2ccsn2c1
| 148.19
| 39.989
| 1.87248
| 3
| 0
| 14
| 28.2
|
CC1(O)C2CS(=O)(=O)OC12
|
CC1(O)C2CS(=O)(=O)OC21
| false
|
CC1(C)CC2C(C1)C2(C)C
|
O=S1(=O)CC2CC2O1
| 164.182
| 32.7736
| -0.9042
| 4
| 1
| 18
| 63.6
|
O=S(=O)(C#C)C1CNN=C1
|
C#CS(=O)(=O)C1C=NNC1
| false
|
CCC(C)(C)C1CCCC1
|
C1=NNCC1
| 158.182
| 38.0355
| -1.0505
| 4
| 1
| 16
| 58.53
|
CN1C(=S)NCC=C1C=C
|
C=CC1=CCNC(=S)N1C
| false
|
CCC1CCCC(C)C1C
|
S=C1NC=CCN1
| 154.238
| 46.6437
| 0.8762
| 1
| 1
| 20
| 15.27
|
C#CC1=NSC2=C1CCC2
|
C#Cc1nsc2c1CCC2
| false
|
CCC1CCC2CCCC12
|
c1nsc2c1CCC2
| 149.218
| 42.074
| 1.6131
| 2
| 0
| 17
| 12.89
|
CC1NC1C1=CSC(N)=N1
|
CC1NC1c1csc(N)n1
| false
|
CC1CCC(C2CC2C)C1
|
c1nc(C2CN2)cs1
| 155.226
| 41.8651
| 0.7581
| 4
| 2
| 19
| 60.85
|
CC1(CN1)C1=C(Cl)C=NS1
|
CC1(c2sncc2Cl)CN1
| false
|
CC1CCCC1C1(C)CC1
|
c1cc(C2CN2)sn1
| 174.656
| 42.4787
| 1.6149
| 3
| 1
| 17
| 34.83
|
CCS(=O)(=O)N1C=CC=C1
|
CCS(=O)(=O)n1cccc1
| false
|
CCC(C)(C)C1CCCC1
|
c1cc[nH]c1
| 159.21
| 39.2908
| 0.6859
| 3
| 0
| 19
| 39.07
|
CCC1=C(C)N(C)C(=N)S1
|
CCc1sc(=N)n(C)c1C
| false
|
CCC1CC(C)C(C)C1C
|
N=c1[nH]ccs1
| 156.254
| 43.2597
| 1.43689
| 3
| 1
| 22
| 28.78
|
CCCC1=C(SN=C1)C#C
|
C#Cc1sncc1CCC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 151.234
| 44.044
| 2.0769
| 2
| 0
| 19
| 12.89
|
CC=NN=C(C)S(C)(=O)=O
|
CC=NN=C(C)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 162.214
| 42.1188
| 0.4551
| 4
| 0
| 20
| 58.86
|
|
O=S1(=O)NC2CCC=C2N1
|
O=S1(=O)NC2=CCCC2N1
| false
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)NC2=CCCC2N1
| 160.198
| 36.2962
| -0.5297
| 2
| 2
| 18
| 58.2
|
CN1OCC(=C)N(N)C1=S
|
C=C1CON(C)C(=S)N1N
| false
|
CC1CCC(C)C(C)C1C
|
C=C1CONC(=S)N1
| 159.214
| 41.4794
| -0.1623
| 3
| 1
| 19
| 41.73
|
CNS(=O)(=O)NN=C(C)C
|
CNS(=O)(=O)NN=C(C)C
| true
|
CCC(C)(C)CCC(C)C
| 165.218
| 39.8982
| -0.564
| 3
| 2
| 21
| 70.56
|
|
CN1CC2(CC2)S(=O)(=O)N1
|
CN1CC2(CC2)S(=O)(=O)N1
| true
|
CC1CC(C)(C)C2(CC2)C1
|
O=S1(=O)NNCC12CC2
| 162.214
| 36.6505
| -0.7012
| 3
| 1
| 20
| 49.41
|
CC1=CSC(=N1)C(=C)CN
|
C=C(CN)c1nc(C)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 154.238
| 44.9394
| 1.42342
| 3
| 1
| 20
| 38.91
|
CC1CC2=NSC(C=C)=C12
|
C=Cc1snc2c1C(C)C2
| false
|
CCC1CCC2CC(C)C12
|
c1snc2c1CC2
| 151.234
| 44.324
| 2.4457
| 2
| 0
| 19
| 12.89
|
CC1=C(N)C(=C)NS1(=O)=O
|
C=C1NS(=O)(=O)C(C)=C1N
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1C=CS(=O)(=O)N1
| 160.198
| 38.0829
| -0.3767
| 3
| 2
| 18
| 72.19
|
CN1C(O)=C(C)C(Cl)=C1O
|
Cc1c(Cl)c(O)n(C)c1O
| false
|
CC1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 161.588
| 38.4896
| 1.39812
| 3
| 2
| 18
| 45.39
|
CCNS(=O)(=O)N1CC1C
|
CCNS(=O)(=O)N1CC1C
| true
|
CCCC(C)(C)C1CC1C
|
C1CN1
| 164.23
| 38.7645
| -0.4552
| 2
| 1
| 22
| 49.18
|
CC(OS(C)(=O)=O)=CCO
|
CC(=CCO)OS(C)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 166.198
| 36.7716
| -0.1413
| 4
| 1
| 20
| 63.6
|
|
NC1=C(CCO)C=C(O)S1
|
Nc1sc(O)cc1CCO
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 159.21
| 41.186
| 0.5707
| 4
| 3
| 19
| 66.48
|
CC(C1CCC1)S(N)(=O)=O
|
CC(C1CCC1)S(N)(=O)=O
| true
|
CC(C1CCC1)C(C)(C)C
|
C1CCC1
| 163.242
| 39.9102
| 0.4635
| 2
| 1
| 23
| 60.16
|
CC#CC1=C(C=C)C=NS1
|
C=Cc1cnsc1C#CC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 149.218
| 44.757
| 2.1575
| 2
| 0
| 17
| 12.89
|
CC1=C(N=CS1)C(=N)NO
|
Cc1scnc1C(=N)NO
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 157.198
| 38.6019
| 0.75569
| 4
| 3
| 17
| 69
|
CCS(=O)(=O)NN=CC#N
|
CCS(=O)(=O)NN=CC#N
| true
|
CCCCCC(C)(C)CC
| 161.186
| 36.7015
| -0.56492
| 4
| 1
| 17
| 82.32
|
|
CCCON1C=CSC1=O
|
CCCOn1ccsc1=O
| false
|
CCCCC1CCCC1C
|
O=c1[nH]ccs1
| 159.21
| 40.317
| 0.7484
| 4
| 0
| 19
| 31.23
|
CN1C(=N)SC2=C1NC=C2
|
Cn1c(=N)sc2cc[nH]c21
| false
|
CC1CC2CCCC2C1C
|
N=c1[nH]c2[nH]ccc2s1
| 153.21
| 41.0014
| 1.04737
| 3
| 2
| 17
| 44.57
|
NC1=NC=C(NCC#C)S1
|
C#CCNc1cnc(N)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 153.21
| 43.8491
| 0.7704
| 4
| 2
| 17
| 50.94
|
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