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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C=CC(Cl)=C1OC=C
|
C=COc1c(Cl)ccn1C
| false
|
CCCC1C(C)CCC1C
|
c1cc[nH]c1
| 157.6
| 41.248
| 2.2008
| 2
| 0
| 18
| 14.16
|
CC1=C(OC=C)C(C)=NS1
|
C=COc1c(C)nsc1C
| false
|
CCCC1C(C)CCC1C
|
c1cnsc1
| 155.222
| 42.413
| 2.28224
| 3
| 0
| 19
| 22.12
|
CON(C)C(=S)NC=NC
|
CN=CNC(=S)N(C)OC
| false
|
CCCCC(C)C(C)CC
| 161.23
| 44.9217
| 0.0122
| 3
| 1
| 21
| 36.86
|
|
CN=C1NC(=S)N(O)C1=C
|
C=C1C(=NC)NC(=S)N1O
| false
|
CCC1CC(C)C(C)C1C
|
C=C1NC(=S)NC1=N
| 157.198
| 41.8582
| 0.1077
| 3
| 2
| 17
| 47.86
|
CC(=C)C1=CSC(C)=C1N
|
C=C(C)c1csc(C)c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 153.25
| 48.1764
| 2.67182
| 2
| 1
| 21
| 26.02
|
CCS(=O)(=O)C=C(C)C#N
|
CCS(=O)(=O)C=C(C)C#N
| true
|
CCC(C)CC(C)(C)CC
| 159.21
| 38.8308
| 0.84848
| 3
| 0
| 19
| 57.93
|
|
OC1C2N=C3N=CSN3C12
|
OC1C2N=C3N=CSN3C12
| true
|
CC1C2CC3CCCC3C12
|
C1=NC2=NC3CC3N2S1
| 155.182
| 38.9398
| -0.5402
| 5
| 1
| 15
| 48.19
|
CC1C2C3CC3NC(=S)N12
|
CC1C2C3CC3NC(=S)N12
| true
|
CC1CC2CC2C2C(C)C12
|
S=C1NC2CC2C2CN12
| 154.238
| 42.7177
| 0.3357
| 1
| 1
| 20
| 15.04
|
CC1(CC2=NSC=C12)C#N
|
CC1(C#N)Cc2nscc21
| false
|
CCC1(C)CC2CCCC21
|
c1snc2c1CC2
| 150.206
| 38.783
| 1.48048
| 3
| 0
| 16
| 36.68
|
CC1CC1OC1=CN=CS1
|
CC1CC1Oc1cncs1
| false
|
CC1CC1CC1CCCC1
|
c1ncc(OC2CC2)s1
| 155.222
| 40.311
| 1.9303
| 3
| 0
| 19
| 22.12
|
CCCC1=NOC(C)=C1Cl
|
CCCc1noc(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cnoc1
| 159.616
| 40.245
| 2.58892
| 2
| 0
| 20
| 26.03
|
CC1(C)CNNC(=S)NO1
|
CC1(C)CNNC(=S)NO1
| true
|
CC1CCCC(C)(C)CC1
|
S=C1NNCCON1
| 161.23
| 42.0361
| -0.3211
| 3
| 3
| 21
| 45.32
|
CC1=C(NNC=O)SC=C1
|
Cc1ccsc1NNC=O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 156.21
| 41.8784
| 1.12942
| 3
| 2
| 18
| 41.13
|
O=S1(=O)CC(=NO1)N1CC1
|
O=S1(=O)CC(N2CC2)=NO1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CC(N2CC2)=NO1
| 162.17
| 33.8798
| -1.0245
| 5
| 0
| 16
| 58.74
|
OC1=C(CCC#N)C=CS1
|
N#CCCc1ccsc1O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 153.206
| 39.9178
| 1.90988
| 3
| 1
| 17
| 44.02
|
O=S1(=O)OC2C=CC1C=C2
|
O=S1(=O)OC2C=CC1C=C2
| true
|
CC1(C)CC2CCC1CC2
|
O=S1(=O)OC2C=CC1C=C2
| 158.178
| 35.8608
| 0.2096
| 3
| 0
| 16
| 43.37
|
CS(=O)(=O)CC1CC(=O)C1
|
CS(=O)(=O)CC1CC(=O)C1
| true
|
CC1CC(CC(C)(C)C)C1
|
O=C1CCC1
| 162.21
| 37.4418
| 0.0101
| 3
| 0
| 20
| 51.21
|
NNC(=N)C1=C(O)SC=C1
|
N=C(NN)c1ccsc1O
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 157.198
| 40.1356
| 0.24237
| 4
| 4
| 17
| 82.13
|
CN(C=CC(N)=O)C(N)=S
|
CN(C=CC(N)=O)C(N)=S
| true
|
CC(C)CCC(C)C(C)C
| 159.214
| 42.8828
| -0.8392
| 2
| 2
| 19
| 72.35
|
|
CC(N)C(N)C1=CC=NS1
|
CC(N)C(N)c1ccns1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 157.242
| 42.6918
| 0.4901
| 4
| 2
| 21
| 64.93
|
NCC(=NO)C1=CN=CS1
|
NCC(=NO)c1cncs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 157.198
| 39.4919
| 0.2801
| 5
| 2
| 17
| 71.5
|
OC1=CC=C(Cl)C=NC1=O
|
O=c1ncc(Cl)ccc1O
| false
|
CC1CCC(C)C(C)CC1
|
O=c1cccccn1
| 157.556
| 37.1818
| 0.8008
| 3
| 1
| 14
| 50.19
|
CC1=CN=CC2=C1SN=N2
|
Cc1cncc2nnsc12
| false
|
CC1CCCC2CCCC12
|
c1cc2snnc2cn1
| 151.194
| 39.947
| 1.39472
| 4
| 0
| 15
| 38.67
|
CC(C)C1=C(Cl)C(=O)SN1
|
CC(C)c1[nH]sc(=O)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
O=c1cc[nH]s1
| 177.656
| 44.0387
| 2.2132
| 2
| 1
| 18
| 32.86
|
CCN(C)NC(=S)NOC
|
CCN(C)NC(=S)NOC
| true
|
CCCC(C)CC(C)CC
| 163.246
| 44.1824
| -0.1214
| 3
| 2
| 23
| 36.53
|
|
O=S1(=O)C2CC3C2CCC13
|
O=S1(=O)C2CCC3C2CC31
| false
|
CC1(C)C2CCC3C2CC31
|
O=S1(=O)C2CCC3C2CC31
| 158.222
| 37.3268
| 0.5819
| 2
| 0
| 20
| 34.14
|
OC1C=CS(=O)(=O)C2OC12
|
O=S1(=O)C=CC(O)C2OC21
| false
|
CC1CCC(C)(C)C2CC12
|
O=S1(=O)C=CCC2OC21
| 162.166
| 32.7276
| -0.9857
| 4
| 1
| 16
| 66.9
|
CC1C2CNS(=O)(=O)CC12
|
CC1C2CNS(=O)(=O)CC12
| true
|
CC1C2CCC(C)(C)CC12
|
O=S1(=O)CC2CC2CN1
| 161.226
| 37.9335
| -0.1985
| 2
| 1
| 21
| 46.17
|
NC(=S)NCC(CO)C#C
|
C#CC(CO)CNC(N)=S
| false
|
CCC(CC)CCC(C)C
| 158.226
| 44.1969
| -0.9387
| 2
| 3
| 20
| 58.28
|
|
N1C=CC2=C(C=CS2)C=N1
|
C1=Cc2sccc2C=NN1
| false
|
C1CCC2CCCC2CC1
|
C1=Cc2sccc2C=NN1
| 150.206
| 44.0827
| 1.6559
| 3
| 1
| 16
| 24.39
|
CC1(C)CONS(=O)(=O)N1
|
CC1(C)CONS(=O)(=O)N1
| true
|
CC1(C)CCCC(C)(C)C1
|
O=S1(=O)NCCON1
| 166.202
| 35.2222
| -0.8658
| 3
| 2
| 20
| 67.43
|
C1CN2CC1C1=C2SC=N1
|
c1nc2c(s1)N1CCC2C1
| false
|
C1CC2C3CCC(C3)C2C1
|
c1nc2c(s1)N1CCC2C1
| 152.222
| 41.685
| 1.4504
| 3
| 0
| 18
| 16.13
|
C=NN1C(=C)CCS1(=O)=O
|
C=NN1C(=C)CCS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
C=C1CCS(=O)(=O)N1
| 160.198
| 38.9318
| 0.1512
| 3
| 0
| 18
| 49.74
|
CC1C2CCC1NC(=S)N2
|
CC1C2CCC1NC(=S)N2
| true
|
CC1CC2CCC(C1)C2C
|
S=C1NC2CCC(C2)N1
| 156.254
| 44.8434
| 0.6312
| 1
| 2
| 22
| 24.06
|
CN1CC11COS(=O)(=O)C1
|
CN1CC12COS(=O)(=O)C2
| false
|
CC1CC12CCC(C)(C)C2
|
O=S1(=O)CC2(CN2)CO1
| 163.198
| 35.0998
| -0.9694
| 4
| 0
| 19
| 46.38
|
CCC1OC1CS(N)(=O)=O
|
CCC1OC1CS(N)(=O)=O
| true
|
CCC1CC1CC(C)(C)C
|
C1CO1
| 165.214
| 36.9262
| -0.5477
| 3
| 1
| 21
| 72.69
|
CC1OCCC2=C1N=NS2
|
CC1OCCc2snnc21
| false
|
CC1CCCC2CCCC12
|
C1Cc2snnc2CO1
| 156.21
| 37.98
| 1.1718
| 4
| 0
| 18
| 35.01
|
NS(=O)(=O)NC=COC=C
|
C=COC=CNS(N)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 164.186
| 36.6649
| -0.5892
| 3
| 2
| 18
| 81.42
|
|
CC1(O)CS(=O)(=O)CC1=O
|
CC1(O)CS(=O)(=O)CC1=O
| true
|
CC1CC(C)(C)CC1(C)C
|
O=C1CCS(=O)(=O)C1
| 164.182
| 34.2846
| -1.2651
| 4
| 1
| 18
| 71.44
|
CN(CC1=CC=NS1)C=O
|
CN(C=O)Cc1ccns1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 156.21
| 39.645
| 0.7313
| 3
| 0
| 18
| 33.2
|
OC1CC2=C(SC=N2)C1O
|
OC1Cc2ncsc2C1O
| false
|
CC1CC2CCCC2C1C
|
c1nc2c(s1)CCC2
| 157.194
| 36.7846
| 0.0935
| 4
| 2
| 17
| 53.35
|
O=CC1=CS(=O)(=O)CCO1
|
O=CC1=CS(=O)(=O)CCO1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=COCC1
| 162.166
| 33.8858
| -0.5283
| 4
| 0
| 16
| 60.44
|
CC(=C)N1C=C(N)SC1=N
|
C=C(C)n1cc(N)sc1=N
| false
|
CC1CC(C)C(C(C)C)C1
|
N=c1[nH]ccs1
| 155.226
| 43.5801
| 1.10187
| 4
| 2
| 19
| 54.8
|
C=C1C=CNC(=S)N1C=O
|
C=C1C=CNC(=S)N1C=O
| true
|
CCC1C(C)CCCC1C
|
C=C1C=CNC(=S)N1
| 154.194
| 41.9167
| 0.3603
| 2
| 1
| 16
| 32.34
|
CC1=NC2=NSN=C2C=C1
|
Cc1ccc2nsnc2n1
| false
|
CC1CCC2CCCC2C1
|
c1cnc2nsnc2c1
| 151.194
| 39.947
| 1.39472
| 4
| 0
| 15
| 38.67
|
O=S1(=O)CCC2NC12C#C
|
C#CC12NC1CCS2(=O)=O
| false
|
CCC12CC1CCC2(C)C
|
O=S1(=O)CCC2NC21
| 157.194
| 36.8915
| -0.8938
| 3
| 1
| 17
| 56.08
|
NC1=CN2N=CSC2=C1Cl
|
Nc1cn2ncsc2c1Cl
| false
|
CC1CC2CCCC2C1C
|
c1cc2scnn2c1
| 173.628
| 42.4914
| 1.6314
| 4
| 1
| 14
| 43.32
|
CC(=O)CC1=CSN=C1N
|
CC(=O)Cc1csnc1N
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 156.21
| 40.9114
| 0.8568
| 4
| 1
| 18
| 55.98
|
CCC1CNC(=O)S1(=O)=O
|
CCC1CNC(=O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=C1NCCS1(=O)=O
| 163.198
| 36.3975
| -0.097
| 3
| 1
| 19
| 63.24
|
CC1(CCC1)C1=NN=NS1
|
CC1(c2nnns2)CCC1
| false
|
CC1(C2CCCC2)CCC1
|
C1CC(c2nnns2)C1
| 155.226
| 38.907
| 1.3747
| 4
| 0
| 19
| 38.67
|
OCS(=O)(=O)C1CCCC1
|
O=S(=O)(CO)C1CCCC1
| false
|
CCC(C)(C)C1CCCC1
|
C1CCCC1
| 164.226
| 38.2616
| 0.2936
| 3
| 1
| 22
| 54.37
|
CC=CN=CNS(N)(=O)=O
|
CC=CN=CNS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 163.202
| 39.5489
| -0.6586
| 3
| 2
| 19
| 84.55
|
|
COCC1CC1NC(N)=S
|
COCC1CC1NC(N)=S
| true
|
CCCC1CC1CC(C)C
|
C1CC1
| 160.242
| 43.6921
| -0.1455
| 2
| 2
| 22
| 47.28
|
CCC(C)N(C)C(=S)NO
|
CCC(C)N(C)C(=S)NO
| true
|
CCC(C)C(C)C(C)CC
| 162.258
| 45.0362
| 0.9804
| 2
| 2
| 24
| 35.5
|
|
CN(C)C1=NC(C)=C(O)S1
|
Cc1nc(N(C)C)sc1O
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cscn1
| 158.226
| 42.8428
| 1.22312
| 4
| 1
| 20
| 36.36
|
CN1C=NSC1=NCC#N
|
Cn1cnsc1=NCC#N
| false
|
CCCCC1CCCC1C
|
N=c1[nH]cns1
| 154.198
| 37.128
| -0.09412
| 5
| 0
| 16
| 53.97
|
ClC1=C(CC2CC2)SC=C1
|
Clc1ccsc1CC1CC1
| false
|
CC1CCCC1CC1CC1
|
c1csc(CC2CC2)c1
| 172.68
| 45.757
| 3.354
| 1
| 0
| 19
| 0
|
CC1=CC(C=C)=CS1(=O)=O
|
C=CC1=CS(=O)(=O)C(C)=C1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)C=CC=C1
| 156.206
| 40.9568
| 1.3885
| 2
| 0
| 18
| 34.14
|
CC#CS(=O)(=O)C=CC#C
|
C#CC=CS(=O)(=O)C#CC
| false
|
CCCCC(C)(C)CCC
| 154.19
| 40.3428
| 0.5289
| 2
| 0
| 16
| 34.14
|
|
CN1C=C(Cl)C=C1NN=C
|
C=NNc1cc(Cl)cn1C
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 157.604
| 43.5947
| 1.706
| 3
| 1
| 18
| 29.32
|
NC(=S)N1CC(CO)N=C1
|
NC(=S)N1C=NC(CO)C1
| false
|
CCC1CCC(C(C)C)C1
|
C1=NCCN1
| 159.214
| 42.8572
| -1.0652
| 3
| 2
| 19
| 61.85
|
NCC1=C2CC(N)C2=NS1
|
NCc1snc2c1CC2N
| false
|
CCC1CCC2C(C)CC12
|
c1snc2c1CC2
| 155.226
| 40.6378
| 0.1577
| 4
| 2
| 19
| 64.93
|
NC1=NSC(=N1)C(=C)C#N
|
C=C(C#N)c1nc(N)ns1
| false
|
CCC(C)C1CCC(C)C1
|
c1ncsn1
| 152.182
| 38.9684
| 0.65708
| 5
| 1
| 14
| 75.59
|
CC1(CC1)C1=CC=C(N)S1
|
CC1(c2ccc(N)s2)CC1
| false
|
CC1CCC(C2(C)CC2)C1
|
c1csc(C2CC2)c1
| 153.25
| 45.3174
| 2.3818
| 2
| 1
| 21
| 26.02
|
NC1=C(O)SC=C1CC=C
|
C=CCc1csc(O)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 155.222
| 44.2972
| 1.7644
| 3
| 2
| 19
| 46.25
|
NCC=CS(=O)(=O)NN=C
|
C=NNS(=O)(=O)C=CCN
| false
|
CCCCC(C)(C)CCC
| 163.202
| 39.7989
| -1.0062
| 4
| 2
| 19
| 84.55
|
|
CNC1=NSC(C)=C1C=C
|
C=Cc1c(NC)nsc1C
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 154.238
| 46.4887
| 2.13622
| 3
| 1
| 20
| 24.92
|
CCC(=C)C1=CC(N)=NS1
|
C=C(CC)c1cc(N)ns1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 154.238
| 45.8514
| 2.1485
| 3
| 1
| 20
| 38.91
|
CCC1=CC(Cl)=C(N1)C=C
|
C=Cc1[nH]c(CC)cc1Cl
| false
|
CCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 155.628
| 45.2717
| 2.8735
| 0
| 1
| 20
| 15.79
|
CC(=O)CCS(=O)(=O)CO
|
CC(=O)CCS(=O)(=O)CO
| true
|
CCC(C)(C)CCC(C)C
| 166.198
| 36.1706
| -0.6699
| 4
| 1
| 20
| 71.44
|
|
CCC=CS(=O)(=O)N(C)C
|
CCC=CS(=O)(=O)N(C)C
| true
|
CCCCC(C)(C)C(C)C
| 163.242
| 42.0378
| 0.8015
| 2
| 0
| 23
| 37.38
|
|
N=CNC1=C(SN=C1)C=O
|
N=CNc1cnsc1C=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 155.182
| 39.9079
| 0.97457
| 4
| 2
| 15
| 65.84
|
CS(=O)(=O)NC1=COCC1
|
CS(=O)(=O)NC1=COCC1
| true
|
CC(C)(C)CC1CCCC1
|
C1=COCC1
| 163.198
| 36.6315
| -0.2027
| 3
| 1
| 19
| 55.4
|
CN1C=C2SC=C(Cl)C2=C1
|
Cn1cc2scc(Cl)c2c1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c[nH]cc2s1
| 171.652
| 45.806
| 2.8932
| 2
| 0
| 16
| 4.93
|
CCC1=C(N=CS1)C(C)=O
|
CCc1scnc1C(C)=O
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 155.222
| 41.4965
| 1.9081
| 3
| 0
| 19
| 29.96
|
CC(=C)OC1=CSN=C1N
|
C=C(C)Oc1csnc1N
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 156.21
| 41.9684
| 1.6377
| 4
| 1
| 18
| 48.14
|
CC(C1CCO1)S(C)(=O)=O
|
CC(C1CCO1)S(C)(=O)=O
| true
|
CC(C1CCC1)C(C)(C)C
|
C1COC1
| 164.226
| 38.6628
| 0.2084
| 3
| 0
| 22
| 43.37
|
COC1=C(C#C)C(C)=CS1
|
C#Cc1c(C)csc1OC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 152.218
| 43.543
| 2.04642
| 2
| 0
| 18
| 9.23
|
CN(N=CC(C)=C)C(N)=S
|
C=C(C)C=NN(C)C(N)=S
| false
|
CC(C)CCC(C)C(C)C
| 157.242
| 47.8544
| 0.7237
| 2
| 1
| 21
| 41.62
|
|
CC1=CC(NCC=O)=CS1
|
Cc1cc(NCC=O)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.222
| 43.6097
| 1.66732
| 3
| 1
| 19
| 29.1
|
ClC1=C(ON=CC1=O)C=C
|
C=Cc1oncc(=O)c1Cl
| false
|
CCC1CCCC(C)C1C
|
O=c1cconc1
| 157.556
| 37.874
| 1.3312
| 3
| 0
| 14
| 43.1
|
CC=CC1=CN(N)SC1=O
|
CC=Cc1cn(N)sc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1cc[nH]s1
| 156.21
| 43.4374
| 0.6567
| 4
| 1
| 18
| 48.02
|
CCC12NC1CCS2(=O)=O
|
CCC12NC1CCS2(=O)=O
| true
|
CCC12CC1CCC2(C)C
|
O=S1(=O)CCC2NC21
| 161.226
| 38.3495
| -0.117
| 3
| 1
| 21
| 56.08
|
CC(C)S(=O)(=O)C(O)CO
|
CC(C)S(=O)(=O)C(O)CO
| true
|
CCC(C)C(C)(C)C(C)C
| 168.214
| 37.1484
| -0.8797
| 4
| 2
| 22
| 74.6
|
|
CC1NC(=S)N(C)C1C=C
|
C=CC1C(C)NC(=S)N1C
| false
|
CCC1C(C)CC(C)C1C
|
S=C1NCCN1
| 156.254
| 46.9437
| 0.7494
| 1
| 1
| 22
| 15.27
|
ClC1=C(NC(=N)N=C1)C#C
|
C#Cc1[nH]c(=N)ncc1Cl
| false
|
CCC1CC(C)CCC1C
|
N=c1nccc[nH]1
| 153.572
| 37.3874
| 0.52387
| 2
| 2
| 14
| 52.53
|
ClC1=CN2C=NC=C2N=C1
|
Clc1cnc2cncn2c1
| false
|
CC1CCC2CCCC2C1
|
c1cnc2cncn2c1
| 153.572
| 37.997
| 1.3827
| 3
| 0
| 14
| 30.19
|
CCC1=NN=C(CC#N)S1
|
CCc1nnc(CC#N)s1
| false
|
CCCC1CCC(CC)C1
|
c1nncs1
| 153.21
| 38.604
| 1.16658
| 4
| 0
| 17
| 49.57
|
NC(=S)N1CC2OCCC12
|
NC(=S)N1CC2OCCC21
| false
|
CC(C)C1CC2CCCC21
|
C1CC2NCC2O1
| 158.226
| 41.6364
| -0.2969
| 2
| 1
| 20
| 38.49
|
CCS(=O)(=O)OCCC#N
|
CCS(=O)(=O)OCCC#N
| true
|
CCCCCC(C)(C)CC
| 163.198
| 35.6428
| 0.26638
| 4
| 0
| 19
| 67.16
|
|
CC1=NOC(C2CN2)=C1Cl
|
Cc1noc(C2CN2)c1Cl
| false
|
CC1CCC(C2CC2)C1C
|
c1cc(C2CN2)on1
| 158.588
| 36.9937
| 1.28072
| 3
| 1
| 17
| 47.97
|
OC1=C(O)C=C(CC#C)S1
|
C#CCc1cc(O)c(O)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 154.19
| 40.1856
| 1.335
| 3
| 2
| 16
| 40.46
|
NCC(N)CC1=NSC=C1
|
NCC(N)Cc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 157.242
| 42.8478
| -0.0284
| 4
| 2
| 21
| 64.93
|
NC1=CC2=C(OC=C2O)S1
|
Nc1cc2c(O)coc2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsc2o1
| 155.178
| 40.1682
| 1.7821
| 4
| 2
| 15
| 59.39
|
CNCC1=CS(=O)(=O)N=C1
|
CNCC1=CS(=O)(=O)N=C1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=CC=N1
| 160.198
| 39.4215
| -0.4961
| 3
| 1
| 18
| 58.53
|
ON=CCCS(=O)(=O)C=C
|
C=CS(=O)(=O)CCC=NO
| false
|
CCCCCC(C)(C)CC
| 163.198
| 38.8793
| 0.3948
| 4
| 1
| 19
| 66.73
|
|
CC=CC(=C)C1=CC=NS1
|
C=C(C=CC)c1ccns1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 151.234
| 45.962
| 2.7324
| 2
| 0
| 19
| 12.89
|
C=CC=CC1=COC(=O)S1
|
C=CC=Cc1coc(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1occs1
| 154.19
| 42.086
| 1.9005
| 3
| 0
| 16
| 30.21
|
CC1=CSC(N)=C1C(O)=O
|
Cc1csc(N)c1C(=O)O
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 157.194
| 40.4277
| 1.33692
| 3
| 2
| 17
| 63.32
|
CC1(C)COS(=O)(=O)C1=O
|
CC1(C)COS(=O)(=O)C1=O
| true
|
CC1C(C)(C)CCC1(C)C
|
O=C1CCOS1(=O)=O
| 164.182
| 33.6598
| -0.1008
| 4
| 0
| 18
| 60.44
|
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