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(N)S(=O)(=O)NN(C)C
|
CC(N)S(=O)(=O)NN(C)C
| true
|
CC(C)CC(C)(C)C(C)C
| 167.234
| 39.3919
| -1.3129
| 4
| 2
| 23
| 75.43
|
|
NC1=CC2=C(SC=C2N)S1
|
Nc1cc2c(N)csc2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsc2s1
| 170.262
| 48.5268
| 2.1272
| 4
| 2
| 16
| 52.04
|
CNC(=S)NC1COC1C
|
CNC(=S)NC1COC1C
| true
|
CCC(C)CC1CCC1C
|
C1COC1
| 160.242
| 43.9954
| -0.1324
| 2
| 2
| 22
| 33.29
|
NS(=O)(=O)C1=CC2CN2C1
|
NS(=O)(=O)C1=CC2CN2C1
| true
|
CC(C)(C)C1CC2CC2C1
|
C1=CC2CN2C1
| 160.198
| 36.5512
| -1.1434
| 3
| 1
| 18
| 63.17
|
CC1(CCS1(=O)=O)OC=O
|
CC1(OC=O)CCS1(=O)=O
| false
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCC1
| 164.182
| 33.9578
| -0.3059
| 4
| 0
| 18
| 60.44
|
CCC1=C2CC=CC2=NS1
|
CCc1snc2c1CC=C2
| false
|
CCC1CCC2CCCC12
|
C1=Cc2nscc2C1
| 151.234
| 44.23
| 2.2748
| 2
| 0
| 19
| 12.89
|
CC#CC1(C)OCS1(=O)=O
|
CC#CC1(C)OCS1(=O)=O
| true
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)COC1
| 160.194
| 36.7268
| 0.1284
| 3
| 0
| 18
| 43.37
|
NC1=CNSC1=NCC=O
|
Nc1c[nH]sc1=NCC=O
| false
|
CCCCC1CCCC1C
|
N=c1cc[nH]s1
| 157.198
| 39.5761
| -0.242
| 4
| 2
| 17
| 71.24
|
O=C1CNS(=O)(=O)C1C#C
|
C#CC1C(=O)CNS1(=O)=O
| false
|
CCC1C(C)CCC1(C)C
|
O=C1CNS(=O)(=O)C1
| 159.166
| 34.5505
| -1.5097
| 3
| 1
| 15
| 63.24
|
COC1=C(C=C(C)S1)C#N
|
COc1sc(C)cc1C#N
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 153.206
| 40.323
| 1.9368
| 3
| 0
| 17
| 33.02
|
CN(C)CC1=C(N)C=NS1
|
CN(C)Cc1sncc1N
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 157.242
| 43.9174
| 0.7869
| 4
| 1
| 21
| 42.15
|
CN1C(=S)NC2=CSC=C12
|
Cn1c(=S)[nH]c2cscc21
| false
|
CC1CC2CCCC2C1C
|
S=c1[nH]c2cscc2[nH]1
| 170.262
| 45.9807
| 2.29739
| 3
| 1
| 16
| 20.72
|
ON=C1SC2=C(S1)C=CC2
|
ON=c1sc2c(s1)CC=C2
| false
|
CCC1CC2CCCC2C1
|
N=c1sc2c(s1)CC=C2
| 171.246
| 42.2835
| 1.6688
| 4
| 1
| 15
| 32.59
|
C=C(CC1=NSC=N1)C=O
|
C=C(C=O)Cc1ncsn1
| false
|
CCC(C)CC1CCCC1
|
c1ncsn1
| 154.194
| 38.817
| 0.8357
| 4
| 0
| 16
| 42.85
|
CC(O)CCC1=NC=NS1
|
CC(O)CCc1ncns1
| false
|
CC(C)CCC1CCCC1
|
c1ncsn1
| 158.226
| 39.9108
| 0.8515
| 4
| 1
| 20
| 46.01
|
CCC1=C(SC=C1)C1CC1
|
CCc1ccsc1C1CC1
| false
|
CCC1CCCC1C1CC1
|
c1csc(C2CC2)c1
| 152.262
| 45.672
| 3.1879
| 1
| 0
| 22
| 0
|
CCS(=O)(=O)C(=O)CC#N
|
CCS(=O)(=O)C(=O)CC#N
| true
|
CCCC(C)C(C)(C)CC
| 161.182
| 34.6978
| -0.13862
| 4
| 0
| 17
| 75
|
|
OC1CCNC2=C1SC=N2
|
OC1CCNc2ncsc21
| false
|
CC1CCCC2CCCC12
|
c1nc2c(s1)CCCN2
| 156.21
| 40.1805
| 0.9921
| 4
| 2
| 18
| 45.15
|
NCC12CN1C=NS2(=O)=O
|
NCC12CN1C=NS2(=O)=O
| true
|
CCC12CC1CCC2(C)C
|
O=S1(=O)N=CN2CC21
| 161.186
| 35.9032
| -1.6713
| 4
| 1
| 17
| 75.53
|
ClC1=CN=NC=C1C1CO1
|
Clc1cnncc1C1CO1
| false
|
CC1CCCCC1C1CC1
|
c1cc(C2CO2)cnn1
| 156.572
| 35.735
| 1.2013
| 3
| 0
| 15
| 38.31
|
CNCC=CS(=O)(=O)OC
|
CNCC=CS(=O)(=O)OC
| true
|
CCCCCC(C)(C)CC
| 165.214
| 38.9955
| -0.3043
| 4
| 1
| 21
| 55.4
|
|
CC1=NSC(NC=N)=C1Cl
|
Cc1nsc(NC=N)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 175.644
| 44.2674
| 2.12389
| 3
| 2
| 16
| 48.77
|
OCCN1C(=N)CNC1=S
|
N=C1CNC(=S)N1CCO
| false
|
CCCC1C(C)CCC1C
|
N=C1CNC(=S)N1
| 159.214
| 42.1192
| -0.85393
| 3
| 3
| 19
| 59.35
|
CC(O)C1=COC(C)=C1Cl
|
Cc1occ(C(C)O)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1ccoc1
| 160.6
| 39.0888
| 2.29472
| 2
| 1
| 19
| 33.37
|
S=C1NC2CNCC=C2N1
|
S=C1NC2=CCNCC2N1
| false
|
CC1CC2CCCCC2C1
|
S=C1NC2=CCNCC2N1
| 155.226
| 43.6101
| -0.6802
| 2
| 3
| 19
| 36.09
|
COC(C)C1=CC(N)=NS1
|
COC(C)c1cc(N)ns1
| false
|
CCC(C)C1CCC(C)C1
|
c1cnsc1
| 158.226
| 41.9504
| 1.4327
| 4
| 1
| 20
| 48.14
|
CC(C=NO)=CS(C)(=O)=O
|
CC(C=NO)=CS(C)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 163.198
| 38.8793
| 0.3948
| 4
| 1
| 19
| 66.73
|
|
NC1=CSC(C=CC=C)=C1
|
C=CC=Cc1cc(N)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 151.234
| 47.9624
| 2.5295
| 2
| 1
| 19
| 26.02
|
CN1C(=O)SC2=C1C=CO2
|
Cn1c(=O)sc2occc21
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]c2ccoc2s1
| 155.178
| 39.332
| 1.193
| 4
| 0
| 15
| 35.14
|
CCC=CS(=O)(=O)COC
|
CCC=CS(=O)(=O)COC
| true
|
CCCCC(C)(C)CCC
| 164.226
| 40.2268
| 0.9288
| 3
| 0
| 22
| 43.37
|
|
CCN1C(C)C=CNC1=S
|
CCN1C(=S)NC=CC1C
| false
|
CCC1C(C)CCCC1C
|
S=C1NC=CCN1
| 156.254
| 46.7157
| 1.0986
| 1
| 1
| 22
| 15.27
|
CC1=CC(C#N)S(=O)(=O)O1
|
CC1=CC(C#N)S(=O)(=O)O1
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CC=CO1
| 159.166
| 33.1628
| 0.14238
| 4
| 0
| 15
| 67.16
|
CC1(O)CNC2=C1SC=C2
|
CC1(O)CNc2ccsc21
| false
|
CC1(C)CCC2CCCC21
|
c1cc2c(s1)CCN2
| 155.222
| 42.3795
| 1.3811
| 3
| 2
| 19
| 32.26
|
CN1CC(C1)C1=NSC=N1
|
CN1CC(c2ncsn2)C1
| false
|
CC1CC(C2CCCC2)C1
|
c1nc(C2CNC2)ns1
| 155.226
| 40.147
| 0.5671
| 4
| 0
| 19
| 29.02
|
OCC1=C(NSC1=N)C=C
|
C=Cc1[nH]sc(=N)c1CO
| false
|
CCC1CCC(C)C1CC
|
N=c1cc[nH]s1
| 156.21
| 40.5382
| 0.69097
| 3
| 3
| 18
| 59.87
|
CC1=CS(=O)(=O)C(=C)CO1
|
C=C1COC(C)=CS1(=O)=O
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1COC=CS1(=O)=O
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
CCC1=C(Cl)C=C(C)N1N
|
CCc1c(Cl)cc(C)n1N
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 158.632
| 43.7074
| 1.72612
| 2
| 1
| 21
| 30.95
|
NC1CC11CN(O)C(=S)N1
|
NC1CC12CN(O)C(=S)N2
| false
|
CC1CC2(CC1C)CC2C
|
S=C1NCC2(CC2)N1
| 159.214
| 39.5496
| -0.9645
| 3
| 3
| 19
| 61.52
|
CC1=CC(NCC=C)=NS1
|
C=CCNc1cc(C)sn1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 154.238
| 45.5377
| 2.04942
| 3
| 1
| 20
| 24.92
|
O=CNN1C2CC2NC1=S
|
O=CNN1C(=S)NC2CC21
| false
|
CCCC1C(C)CC2CC21
|
S=C1NC2CC2N1
| 157.198
| 38.9654
| -1.0216
| 2
| 2
| 17
| 44.37
|
CC1=CC(CN2CC2)=NS1
|
Cc1cc(CN2CC2)ns1
| false
|
CC1CCC(CC2CC2)C1
|
c1cc(CN2CC2)ns1
| 154.238
| 42.128
| 1.26712
| 3
| 0
| 20
| 15.9
|
CC(O)C1(CC1)S(O)(=O)=O
|
CC(O)C1(S(=O)(=O)O)CC1
| false
|
CC(C)C1(C(C)(C)C)CC1
|
C1CC1
| 166.198
| 35.1944
| -0.2124
| 3
| 2
| 20
| 74.6
|
COCC1=NSN=C1C=C
|
C=Cc1nsnc1COC
| false
|
CCCC1CCCC1CC
|
c1cnsn1
| 156.21
| 40.713
| 1.3275
| 4
| 0
| 18
| 35.01
|
CCC1=NSN=C1CC#C
|
C#CCc1nsnc1CC
| false
|
CCCC1CCCC1CC
|
c1cnsn1
| 152.222
| 41.824
| 1.2762
| 3
| 0
| 18
| 25.78
|
OCC1=C(NC(=O)S1)C=C
|
C=Cc1[nH]c(=O)sc1CO
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 157.194
| 40.9535
| 0.5717
| 3
| 2
| 17
| 53.09
|
CC1=CSC(=N1)C(N)C=C
|
C=CC(N)c1nc(C)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 154.238
| 43.9764
| 1.63732
| 3
| 1
| 20
| 38.91
|
CCC1C(N)C1NC(N)=S
|
CCC1C(N)C1NC(N)=S
| true
|
CCC1C(C)C1CC(C)C
|
C1CC1
| 159.258
| 45.4655
| -0.4447
| 2
| 3
| 23
| 64.07
|
CNCC1(C)CS(=O)(=O)O1
|
CNCC1(C)CS(=O)(=O)O1
| true
|
CCCC1(C)CC(C)(C)C1
|
O=S1(=O)CCO1
| 165.214
| 37.2035
| -0.6755
| 4
| 1
| 21
| 55.4
|
CC1OC1CNS(C)(=O)=O
|
CC1OC1CNS(C)(=O)=O
| true
|
CC1CC1CCC(C)(C)C
|
C1CO1
| 165.214
| 37.1815
| -0.6771
| 3
| 1
| 21
| 58.7
|
CN1OCC(NC1=S)C#C
|
C#CC1CON(C)C(=S)N1
| false
|
CCC1CCC(C)C(C)C1
|
S=C1NCCON1
| 156.21
| 42.0697
| -0.2603
| 2
| 1
| 18
| 24.5
|
CC1C(C)N2C1CNC2=S
|
CC1C(C)N2C(=S)NCC12
| false
|
CC1CCC2C(C)C(C)C12
|
S=C1NCC2CCN12
| 156.254
| 44.8537
| 0.5833
| 1
| 1
| 22
| 15.27
|
CC(N)C1=NN(C)C(=O)S1
|
CC(N)c1nn(C)c(=O)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
O=c1[nH]ncs1
| 159.214
| 39.9574
| -0.1385
| 5
| 1
| 19
| 60.91
|
ON=C(C=O)C1=CC=CS1
|
O=CC(=NO)c1cccs1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 155.178
| 38.7065
| 1.1253
| 4
| 1
| 15
| 49.66
|
C=C(C#C)C1=CSC(=O)S1
|
C#CC(=C)c1csc(=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1sccs1
| 168.242
| 46.333
| 1.8162
| 3
| 0
| 14
| 17.07
|
NC(=S)N1CC(=O)C2CC12
|
NC(=S)N1CC(=O)C2CC21
| false
|
CC(C)C1CC(C)C2CC12
|
O=C1CNC2CC12
| 156.21
| 40.3934
| -0.4968
| 2
| 1
| 18
| 46.33
|
CC1=C(CCC#N)C=NS1
|
Cc1sncc1CCC#N
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 152.222
| 40.785
| 1.9077
| 3
| 0
| 18
| 36.68
|
CC1=C(N)SN=C1OC=C
|
C=COc1nsc(N)c1C
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 156.21
| 42.0884
| 1.55602
| 4
| 1
| 18
| 48.14
|
N#CC1=CN2SC=CC2=C1
|
N#Cc1cc2ccsn2c1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ccsn2c1
| 148.19
| 39.989
| 1.87248
| 3
| 0
| 14
| 28.2
|
CC1=C(C=CN)C(=O)SN1
|
Cc1[nH]sc(=O)c1C=CN
| false
|
CCCC1C(C)CCC1C
|
O=c1cc[nH]s1
| 156.21
| 42.8981
| 0.67422
| 3
| 2
| 18
| 58.88
|
CC1=C2OC=C(Cl)C2=CS1
|
Cc1scc2c(Cl)coc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2cscc2o1
| 172.636
| 43.838
| 3.45612
| 2
| 0
| 15
| 13.14
|
CC(C(N)=N)C1=CN=CS1
|
CC(C(=N)N)c1cncs1
| false
|
CC(C)C(C)C1CCCC1
|
c1cscn1
| 155.226
| 42.4431
| 1.18257
| 3
| 2
| 19
| 62.76
|
NN1C=C(SC1=N)C1CC1
|
N=c1sc(C2CC2)cn1N
| false
|
CC1CC(C2CC2)CC1C
|
N=c1[nH]cc(C2CC2)s1
| 155.226
| 40.2891
| 0.62027
| 4
| 2
| 19
| 54.8
|
CC1(CC1)C1=NC(=N)SN1
|
CC1(c2nc(=N)s[nH]2)CC1
| false
|
CC1CCC(C2(C)CC2)C1
|
N=c1nc(C2CC2)[nH]s1
| 155.226
| 38.9054
| 1.00217
| 3
| 2
| 19
| 52.53
|
NC(=S)N(CC1CC1)N=C
|
C=NN(CC1CC1)C(N)=S
| false
|
CCC(CC1CC1)C(C)C
|
C1CC1
| 157.242
| 45.7644
| 0.5576
| 2
| 1
| 21
| 41.62
|
O=S1(=O)COCC11CCC1
|
O=S1(=O)COCC12CCC2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)COCC12CCC2
| 162.21
| 36.3208
| 0.3116
| 3
| 0
| 20
| 43.37
|
CC1CC1COS(N)(=O)=O
|
CC1CC1COS(N)(=O)=O
| true
|
CC1CC1CCC(C)(C)C
|
C1CC1
| 165.214
| 36.3302
| -0.1375
| 3
| 1
| 21
| 69.39
|
O=C1CC2=C(CO1)C=NS2
|
O=C1Cc2sncc2CO1
| false
|
CC1CCC2CCCC2C1
|
O=C1Cc2sncc2CO1
| 155.178
| 35.614
| 0.7424
| 4
| 0
| 15
| 39.19
|
CC(C)OC(C)S(O)(=O)=O
|
CC(C)OC(C)S(=O)(=O)O
| false
|
CC(C)CC(C)C(C)(C)C
| 168.214
| 37.2316
| 0.6452
| 3
| 1
| 22
| 63.6
|
|
NC(=S)NC1=NC2CC2C1
|
NC(=S)NC1=NC2CC2C1
| true
|
CC(C)CC1CC2CC2C1
|
C1=NC2CC2C1
| 155.226
| 43.8681
| 0.0103
| 2
| 2
| 19
| 50.41
|
O=S1(=O)CN(C=N1)N1CC1
|
O=S1(=O)CN(N2CC2)C=N1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CN(N2CC2)C=N1
| 161.186
| 35.6908
| -1.1518
| 4
| 0
| 17
| 52.75
|
CCC=CC1CS(=O)(=O)N1
|
CCC=CC1CS(=O)(=O)N1
| true
|
CCCCC1CC(C)(C)C1
|
O=S1(=O)CCN1
| 161.226
| 40.1415
| 0.2542
| 2
| 1
| 21
| 46.17
|
CC1(O)C(N)C2=CSC=C12
|
CC1(O)c2cscc2C1N
| false
|
CC1C2CCCC2C1(C)C
|
c1scc2c1CC2
| 155.222
| 40.8182
| 0.969
| 3
| 2
| 19
| 46.25
|
COC1=CSC(OC=C)=C1
|
C=COc1cc(OC)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 156.206
| 41.696
| 2.279
| 3
| 0
| 18
| 18.46
|
CCS(=O)(=O)OCCC#C
|
C#CCCOS(=O)(=O)CC
| false
|
CCCCCC(C)(C)CC
| 162.21
| 38.8628
| 0.376
| 3
| 0
| 20
| 43.37
|
|
CC(O)C=CS(=O)(=O)C=O
|
CC(O)C=CS(=O)(=O)C=O
| true
|
CCC(C)(C)CCC(C)C
| 164.182
| 36.4911
| -0.5141
| 4
| 1
| 18
| 71.44
|
|
CNC1=C(CO)C(C)=CS1
|
CNc1scc(C)c1CO
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 157.238
| 44.5255
| 1.59052
| 3
| 2
| 21
| 32.26
|
O=S1(=O)CC(ON1)C1CN1
|
O=S1(=O)CC(C2CN2)ON1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CC(C2CN2)ON1
| 164.186
| 33.5862
| -1.8086
| 4
| 2
| 18
| 77.34
|
OC1C=CC(C#N)S1(=O)=O
|
N#CC1C=CC(O)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CC=CC1
| 159.166
| 33.4676
| -0.81842
| 4
| 1
| 15
| 78.16
|
CC(=O)CNC(=S)N1CC1
|
CC(=O)CNC(=S)N1CC1
| true
|
CC(C)CCC(C)C1CC1
|
C1CN1
| 158.226
| 42.8547
| -0.2345
| 2
| 1
| 20
| 32.11
|
CC1=NNS(=O)(=O)NC=C1
|
CC1=NNS(=O)(=O)NC=C1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)NC=CC=NN1
| 161.186
| 37.4402
| -0.6864
| 3
| 2
| 17
| 70.56
|
CCC=C(C#C)S(N)(=O)=O
|
C#CC(=CCC)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 159.21
| 40.3142
| 0.202
| 2
| 1
| 19
| 60.16
|
|
CS(=O)(=O)CC1NC1C#N
|
CS(=O)(=O)CC1NC1C#N
| true
|
CCC1CC1CC(C)(C)C
|
C1CN1
| 160.198
| 36.0355
| -1.10502
| 4
| 1
| 18
| 79.87
|
NC1=C2SC(=O)NC2=CN1
|
Nc1[nH]cc2[nH]c(=O)sc12
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2c[nH]cc2s1
| 155.182
| 41.2088
| 0.4999
| 3
| 3
| 15
| 74.67
|
C(NC1=CN=NS1)C1CC1
|
c1nnsc1NCC1CC1
| false
|
C1CCC(CCC2CC2)C1
|
c1nnsc1NCC1CC1
| 155.226
| 41.1227
| 1.36
| 4
| 1
| 19
| 37.81
|
C=C1COC2=C(C1)SN=C2
|
C=C1COc2cnsc2C1
| false
|
CC1CCC2CCCC2C1
|
C=C1COc2cnsc2C1
| 153.206
| 40.453
| 1.6342
| 3
| 0
| 17
| 22.12
|
S=C1NC=C2C=NC=C2N1
|
S=c1[nH]cc2cncc-2[nH]1
| false
|
CC1CCC2CCCC2C1
|
S=c1[nH]cc2cncc-2[nH]1
| 151.194
| 40.3944
| 1.57209
| 2
| 2
| 15
| 44.47
|
CC(=O)CN=C1NC=NS1
|
CC(=O)CN=c1[nH]cns1
| false
|
CC(C)CCC1CCCC1
|
N=c1[nH]cns1
| 157.198
| 37.5757
| -0.0391
| 4
| 1
| 17
| 58.11
|
C=C1CC(=O)C2=C1SN=C2
|
C=C1CC(=O)c2cnsc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CC(=O)c2cnsc21
| 151.19
| 40.0955
| 1.7427
| 3
| 0
| 15
| 29.96
|
CCC(=O)C=CNC(N)=S
|
CCC(=O)C=CNC(N)=S
| true
|
CCC(C)CCCC(C)C
| 158.226
| 44.3591
| 0.3124
| 2
| 2
| 20
| 55.12
|
|
CC(C)(O)C1CN1C(N)=S
|
CC(C)(O)C1CN1C(N)=S
| true
|
CC(C)C1CC1C(C)(C)C
|
C1CN1
| 160.242
| 43.5772
| -0.3149
| 2
| 2
| 22
| 49.26
|
CNCCS(=O)(=O)N1CC1
|
CNCCS(=O)(=O)N1CC1
| true
|
CCCCC(C)(C)C1CC1
|
C1CN1
| 164.23
| 39.2865
| -1.1488
| 3
| 1
| 22
| 49.18
|
C=C1NC(=S)N(C=O)N=C1
|
C=C1C=NN(C=O)C(=S)N1
| false
|
CCC1CCC(C)CC1C
|
C=C1C=NNC(=S)N1
| 155.182
| 41.2687
| -0.1676
| 3
| 1
| 15
| 44.7
|
CC#CC1NC(=S)N2CC12
|
CC#CC1NC(=S)N2CC12
| true
|
CCCC1CC(C)C2CC12
|
S=C1NCC2CN12
| 152.222
| 43.4657
| -0.0494
| 1
| 1
| 18
| 15.04
|
CC(=N)NCCS(C)(=O)=O
|
CC(=N)NCCS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 164.23
| 41.1142
| -0.38223
| 3
| 2
| 22
| 70.02
|
|
CNC(=S)N(CC=C)OC
|
C=CCN(OC)C(=S)NC
| false
|
CCCC(CC)C(C)CC
| 160.242
| 45.5697
| 0.5401
| 2
| 1
| 22
| 24.5
|
|
CN1CC2=C(N)SC(O)=C12
|
CN1Cc2c(N)sc(O)c21
| false
|
CC1CC(C)C2C(C)CC12
|
c1scc2c1CN2
| 156.21
| 42.5032
| 0.9857
| 4
| 2
| 18
| 49.49
|
CC1(CNNC(=S)N1)C#N
|
CC1(C#N)CNNC(=S)N1
| false
|
CCC1(C)CCCC(C)C1
|
S=C1NCCNN1
| 156.214
| 40.8901
| -0.74902
| 3
| 3
| 18
| 59.88
|
O=S1(=O)NCC11CCNC1
|
O=S1(=O)NCC12CCNC2
| false
|
CC1(C)CCC12CCCC2
|
O=S1(=O)NCC12CCNC2
| 162.214
| 37.1402
| -1.3485
| 3
| 2
| 20
| 58.2
|
CC(=C)C1=CC(Cl)=CN1O
|
C=C(C)c1cc(Cl)cn1O
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cc[nH]c1
| 157.6
| 41.3345
| 2.4119
| 2
| 1
| 18
| 25.16
|
CN(CC1=CSN=C1)N=C
|
C=NN(C)Cc1cnsc1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 155.226
| 43.13
| 1.1905
| 4
| 0
| 19
| 28.49
|
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