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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NCCCNC1=NC=CS1
|
NCCCNc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 157.242
| 44.2751
| 0.9038
| 4
| 2
| 21
| 50.94
|
COCC1=CNSC1=NC
|
CN=c1s[nH]cc1COC
| false
|
CCCC1CCCC1CC
|
N=c1cc[nH]s1
| 158.226
| 40.8697
| 0.7531
| 3
| 1
| 20
| 37.38
|
CC1CN1C1=NC(=O)NS1
|
CC1CN1c1nc(=O)[nH]s1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1nc(N2CC2)s[nH]1
| 157.198
| 39.5427
| 0.0399
| 4
| 1
| 17
| 48.76
|
NC1=NNC(OC=C)=C1Cl
|
C=COc1[nH]nc(N)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cn[nH]c1
| 159.576
| 38.8351
| 1.1676
| 3
| 2
| 16
| 63.93
|
O=S1(=O)CCC(C1)C1CC1
|
O=S1(=O)CCC(C2CC2)C1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CCC(C2CC2)C1
| 160.238
| 39.4848
| 0.8311
| 2
| 0
| 22
| 34.14
|
NC1=CC(Cl)=CC(=N)N1O
|
N=c1cc(Cl)cc(N)n1O
| false
|
CC1CC(C)C(C)C(C)C1
|
N=c1cccc[nH]1
| 159.576
| 36.8936
| 0.44047
| 4
| 3
| 16
| 75.03
|
CC1CS(=O)(=O)OCC1=O
|
CC1CS(=O)(=O)OCC1=O
| true
|
CC1CCC(C)(C)CC1C
|
O=C1CCS(=O)(=O)OC1
| 164.182
| 33.9098
| -0.4484
| 4
| 0
| 18
| 60.44
|
COCCNC(=S)N1CC1
|
COCCNC(=S)N1CC1
| true
|
CCCCCC(C)C1CC1
|
C1CN1
| 160.242
| 44.0497
| -0.1771
| 2
| 1
| 22
| 24.27
|
C=CC1=CSC2=C1ON=C2
|
C=Cc1csc2cnoc12
| false
|
CCC1CCC2CCCC12
|
c1cc2oncc2s1
| 151.19
| 41.977
| 2.5323
| 3
| 0
| 15
| 26.03
|
O=S1(=O)CC(O1)C#CC#N
|
N#CC#CC1CS(=O)(=O)O1
| false
|
CCCCC1CC(C)(C)C1
|
O=S1(=O)CCO1
| 157.15
| 32.0488
| -0.75802
| 4
| 0
| 13
| 67.16
|
NC(=S)N1C=C(C=C)C=N1
|
C=Cc1cnn(C(N)=S)c1
| false
|
CCC1CCC(C(C)C)C1
|
c1cn[nH]c1
| 153.21
| 44.5014
| 0.6178
| 3
| 1
| 17
| 43.84
|
CC1C2CC1S(=O)(=O)C2=C
|
C=C1C2CC(C2C)S1(=O)=O
| false
|
CC1C2CC1C(C)(C)C2C
|
C=C1C2CC(C2)S1(=O)=O
| 158.222
| 39.1188
| 0.9531
| 2
| 0
| 20
| 34.14
|
CC1=CN(CC=O)C=C1Cl
|
Cc1cn(CC=O)cc1Cl
| false
|
CCCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 157.6
| 40.243
| 1.64882
| 2
| 0
| 18
| 22
|
CC1=CN=C(S1)C(O)C=O
|
Cc1cnc(C(O)C=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.194
| 37.8748
| 0.68382
| 4
| 1
| 17
| 50.19
|
N#CC=COC1=NSC=C1
|
N#CC=COc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 152.178
| 37.495
| 1.55918
| 4
| 0
| 14
| 45.91
|
CNC1=NSN=C1CC=C
|
C=CCc1nsnc1NC
| false
|
CCCC1CCCC1CC
|
c1cnsn1
| 155.226
| 43.3567
| 1.3083
| 4
| 1
| 19
| 37.81
|
ClC1=C2COCC(N2)=C1Cl
|
Clc1c2[nH]c(c1Cl)COC2
| false
|
CC1C2CCCC(C2)C1C
|
c1cc2[nH]c1COC2
| 178.018
| 39.3057
| 2.3517
| 1
| 1
| 15
| 25.02
|
CNCC1=C(N)C(=O)SN1
|
CNCc1[nH]sc(=O)c1N
| false
|
CCCC1CCC(C)C1C
|
O=c1cc[nH]s1
| 159.214
| 42.1158
| -0.262
| 4
| 3
| 19
| 70.91
|
N=C(N1CC1)C1=NSC=C1
|
N=C(c1ccsn1)N1CC1
| false
|
CC(C1CCCC1)C1CC1
|
N=C(c1ccsn1)N1CC1
| 153.21
| 40.5157
| 0.78407
| 3
| 1
| 17
| 39.75
|
CNC1C(O)C(C)S1(=O)=O
|
CNC1C(O)C(C)S1(=O)=O
| true
|
CCC1C(C)C(C)C1(C)C
|
O=S1(=O)CCC1
| 165.214
| 37.2363
| -1.2903
| 4
| 2
| 21
| 66.4
|
CC1ONS(=O)(=O)C1(C)C
|
CC1ONS(=O)(=O)C1(C)C
| true
|
CC1CCC(C)(C)C1(C)C
|
O=S1(=O)CCON1
| 165.214
| 36.6815
| 0.0181
| 3
| 1
| 21
| 55.4
|
CC1=C(N)COCS1(=O)=O
|
CC1=C(N)COCS1(=O)=O
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)C=CCOC1
| 163.198
| 36.6262
| -0.4209
| 4
| 1
| 19
| 69.39
|
CC1(CC=CC1)S(N)(=O)=O
|
CC1(S(N)(=O)=O)CC=CC1
| false
|
CC(C)(C)C1(C)CCCC1
|
C1=CCCC1
| 161.226
| 39.8862
| 0.3836
| 2
| 1
| 21
| 60.16
|
CC#CS(=O)(=O)N(O)C=N
|
CC#CS(=O)(=O)N(O)C=N
| true
|
CCCC(C)(C)C(C)CC
| 162.17
| 34.779
| -0.40473
| 4
| 2
| 16
| 81.46
|
|
[O-][N+](=O)C1=C2COC2=CS1
|
O=[N+]([O-])c1scc2c1CO2
| false
|
CC(C)C1CCC2CCC21
|
c1scc2c1CO2
| 157.15
| 35.3054
| 1.5487
| 4
| 0
| 13
| 52.37
|
CS(=O)(=O)CC(=N)N1CC1
|
CS(=O)(=O)CC(=N)N1CC1
| true
|
CC(CC(C)(C)C)C1CC1
|
C1CN1
| 162.214
| 39.0105
| -0.67613
| 3
| 1
| 20
| 61
|
CC=C(C#N)C1=CC=CS1
|
CC=C(C#N)c1cccs1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 149.218
| 43.583
| 2.67498
| 2
| 0
| 17
| 23.79
|
CC1NCC(=C)NS1(=O)=O
|
C=C1CNC(C)S(=O)(=O)N1
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1CNCS(=O)(=O)N1
| 162.214
| 38.6602
| -0.6313
| 3
| 2
| 20
| 58.2
|
CC(=C)C(C)(N)S(N)(=O)=O
|
C=C(C)C(C)(N)S(N)(=O)=O
| false
|
CC(C)C(C)(C)C(C)(C)C
| 164.23
| 40.5136
| -0.4741
| 3
| 2
| 22
| 86.18
|
|
CC=C1CC2=C(C1)N=NS2
|
CC=C1Cc2nnsc2C1
| false
|
CCC1CC2CCCC2C1
|
C=C1Cc2nnsc2C1
| 152.222
| 41.074
| 1.583
| 3
| 0
| 18
| 25.78
|
CC(=C)C1=CSN=C1NN
|
C=C(C)c1csnc1NN
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 155.226
| 44.6321
| 1.4618
| 4
| 2
| 19
| 50.94
|
CC1(CN1)C1=CNC(=O)S1
|
CC1(c2c[nH]c(=O)s2)CN1
| false
|
CC1CCC(C2(C)CC2)C1
|
O=c1[nH]cc(C2CN2)s1
| 156.21
| 40.2944
| 0.2548
| 3
| 2
| 18
| 54.8
|
[O-][N+](=O)C1=C(SC=N1)C=O
|
O=Cc1scnc1[N+](=O)[O-]
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 158.138
| 34.1559
| 0.8638
| 5
| 0
| 12
| 73.1
|
CCC(NC(=S)NC)C#N
|
CCC(C#N)NC(=S)NC
| false
|
CCC(C)CC(CC)CC
| 157.242
| 44.4854
| 0.38248
| 2
| 2
| 21
| 47.85
|
|
CC1=CC(C)(O)CS1(=O)=O
|
CC1=CC(C)(O)CS1(=O)=O
| true
|
CC1CC(C)(C)CC1(C)C
|
O=S1(=O)C=CCC1
| 162.21
| 38.1676
| 0.0696
| 3
| 1
| 20
| 54.37
|
CCC(=O)C1=CC=C(N)S1
|
CCC(=O)c1ccc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 155.222
| 43.3529
| 1.923
| 3
| 1
| 19
| 43.09
|
OCC1=CS(=O)(=O)OC1=C
|
C=C1OS(=O)(=O)C=C1CO
| false
|
CCC1CC(C)(C)CC1C
|
C=C1C=CS(=O)(=O)O1
| 162.166
| 34.3136
| -0.2637
| 4
| 1
| 16
| 63.6
|
OCC1CS(=O)(=O)C2OC12
|
O=S1(=O)CC(CO)C2OC21
| false
|
CCC1CC(C)(C)C2CC12
|
O=S1(=O)CCC2OC21
| 164.182
| 33.0236
| -1.2518
| 4
| 1
| 18
| 66.9
|
CC(N)C1=NNS(=O)(=O)C1
|
CC(N)C1=NNS(=O)(=O)C1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CC=NN1
| 163.202
| 38.0069
| -1.3774
| 4
| 2
| 19
| 84.55
|
CC1(CS(O)(=O)=O)CC1O
|
CC1(CS(=O)(=O)O)CC1O
| false
|
CC1CC1(C)CC(C)(C)C
|
C1CC1
| 166.198
| 35.1464
| -0.3549
| 3
| 2
| 20
| 74.6
|
C1C=CCN2N=CSC2=N1
|
C1=CCN2N=CSC2=NC1
| false
|
C1CCC2CCCC2CC1
|
C1=CCN2N=CSC2=NC1
| 153.21
| 44.231
| 0.9043
| 4
| 0
| 17
| 27.96
|
CCNC(=S)N1CC1C#N
|
CCNC(=S)N1CC1C#N
| true
|
CCCC(C)C1CC1CC
|
C1CN1
| 155.226
| 42.3817
| 0.08858
| 2
| 1
| 19
| 38.83
|
CCC(O)CNC(=S)NN
|
CCC(O)CNC(=S)NN
| true
|
CCC(C)CCC(C)CC
| 163.246
| 44.2216
| -0.9049
| 3
| 4
| 23
| 70.31
|
|
C=CC1=CS(=O)(=O)NC1=O
|
C=CC1=CS(=O)(=O)NC1=O
| true
|
CCC1CC(C)(C)CC1C
|
O=C1C=CS(=O)(=O)N1
| 159.166
| 35.3425
| -0.4841
| 3
| 1
| 15
| 63.24
|
O=C1NC(=CS1)N1CCC1
|
O=c1[nH]c(N2CCC2)cs1
| false
|
CC1CCC(C2CCC2)C1
|
O=c1[nH]c(N2CCC2)cs1
| 156.21
| 41.7697
| 0.6465
| 3
| 1
| 18
| 36.1
|
O=S1(=O)COC=CC=CO1
|
O=S1(=O)COC=CC=CO1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)COC=CC=CO1
| 162.166
| 34.2368
| 0.3479
| 4
| 0
| 16
| 52.6
|
OC1=CSC(=N)N1CC=C
|
C=CCn1c(O)csc1=N
| false
|
CCCC1C(C)CCC1C
|
N=c1[nH]ccs1
| 156.21
| 40.0255
| 0.92067
| 4
| 2
| 18
| 49.01
|
OS(=O)(=O)CC1(CC1)C#N
|
N#CC1(CS(=O)(=O)O)CC1
| false
|
CCC1(CC(C)(C)C)CC1
|
C1CC1
| 161.182
| 33.6956
| 0.17798
| 3
| 1
| 17
| 78.16
|
C=C1C=CC=COS1(=O)=O
|
C=C1C=CC=COS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1C=CC=COS1(=O)=O
| 158.178
| 37.4248
| 0.93
| 3
| 0
| 16
| 43.37
|
CN(CC(=C)CN)C(N)=S
|
C=C(CN)CN(C)C(N)=S
| false
|
CCC(C)CC(C)C(C)C
| 159.258
| 47.6098
| -0.3233
| 2
| 2
| 23
| 55.28
|
|
CC1C=CCC2=NSN=C12
|
CC1C=CCc2nsnc21
| false
|
CC1CCCC2CCCC12
|
C1=CCc2nsnc2C1
| 152.222
| 41.168
| 1.7539
| 3
| 0
| 18
| 25.78
|
CC1CN(CC#N)C(=S)N1
|
CC1CN(CC#N)C(=S)N1
| true
|
CCCC1CC(C)CC1C
|
S=C1NCCN1
| 155.226
| 42.3817
| 0.08858
| 2
| 1
| 19
| 39.06
|
COCC1=C(Cl)C(C)=CS1
|
COCc1scc(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 176.668
| 44.779
| 2.85632
| 2
| 0
| 19
| 9.23
|
CN1C(C=O)C1S(N)(=O)=O
|
CN1C(C=O)C1S(N)(=O)=O
| true
|
CCC1C(C)C1C(C)(C)C
|
C1CN1
| 164.186
| 34.5102
| -1.8861
| 4
| 1
| 18
| 80.24
|
CN1C=C(SC1=N)C1CN1
|
Cn1cc(C2CN2)sc1=N
| false
|
CC1CC(C2CC2)CC1C
|
N=c1[nH]cc(C2CN2)s1
| 155.226
| 39.8884
| 0.21037
| 4
| 2
| 19
| 50.72
|
CC1CCNS(=O)(=O)CN1
|
CC1CCNS(=O)(=O)CN1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CNCCCN1
| 164.23
| 39.0042
| -0.7549
| 3
| 2
| 22
| 58.2
|
CN1CC(=C)C2=NSN=C12
|
C=C1CN(C)c2nsnc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CNc2nsnc21
| 153.21
| 42.213
| 1.0011
| 4
| 0
| 17
| 29.02
|
ONC1=C(O)C=CC=C1Cl
|
ONc1c(O)cccc1Cl
| false
|
CCC1C(C)CCCC1C
|
c1ccccc1
| 159.572
| 38.526
| 1.8467
| 3
| 3
| 16
| 52.49
|
CC(C=O)S(=O)(=O)C1CO1
|
CC(C=O)S(=O)(=O)C1CO1
| true
|
CCC(C)C(C)(C)C1CC1
|
C1CO1
| 164.182
| 34.1858
| -0.6551
| 4
| 0
| 18
| 63.74
|
CC(C)ON1C=CSC1=O
|
CC(C)On1ccsc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1[nH]ccs1
| 159.21
| 40.295
| 0.7468
| 4
| 0
| 19
| 31.23
|
CC1=CSC(N)=C1C(N)=N
|
Cc1csc(N)c1C(=N)N
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 155.226
| 44.4845
| 0.92279
| 3
| 3
| 19
| 75.89
|
CC1(CN)C=COS1(=O)=O
|
CC1(CN)C=COS1(=O)=O
| true
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CC=CO1
| 163.198
| 36.6042
| -0.4225
| 4
| 1
| 19
| 69.39
|
ClC1=CN2C=CC(=C)C2=C1
|
C=c1ccn2cc(Cl)cc12
| false
|
CC1CC2CCC(C)C2C1
|
C=c1ccn2cccc12
| 151.596
| 43.147
| 1.7219
| 1
| 0
| 16
| 4.41
|
NC1=C(Cl)C(CC=O)=CO1
|
Nc1occ(CC=O)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 159.572
| 37.8984
| 1.2566
| 3
| 1
| 16
| 56.23
|
CC1=C(C=CO)C(Cl)=CN1
|
Cc1[nH]cc(Cl)c1C=CO
| false
|
CCCC1C(C)CCC1C
|
c1cc[nH]c1
| 157.6
| 42.2025
| 2.50522
| 1
| 2
| 18
| 36.02
|
CNC(=N)C1=C(N)SC=C1
|
CNC(=N)c1ccsc1N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 155.226
| 44.6198
| 0.87507
| 3
| 3
| 19
| 61.9
|
CNC(CN)=CS(O)(=O)=O
|
CNC(=CS(=O)(=O)O)CN
| false
|
CCC(CC)CC(C)(C)C
| 166.202
| 37.7457
| -1.1063
| 4
| 3
| 20
| 92.42
|
|
COCC1C=CNS1(=O)=O
|
COCC1C=CNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=CN1
| 163.198
| 36.8595
| -0.5519
| 3
| 1
| 19
| 55.4
|
O=S1(=O)CCC2CC=CN12
|
O=S1(=O)CCC2CC=CN21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCC2CC=CN21
| 159.21
| 37.7878
| 0.3079
| 2
| 0
| 19
| 37.38
|
CC1=C(N)SC(=C1)[N+]([O-])=O
|
Cc1cc([N+](=O)[O-])sc1N
| false
|
CC(C)C1CC(C)C(C)C1
|
c1ccsc1
| 158.182
| 40.1228
| 1.54692
| 4
| 1
| 16
| 69.16
|
CNS(=O)(=O)NCCC#N
|
CNS(=O)(=O)NCCC#N
| true
|
CCCCCC(C)(C)CC
| 163.202
| 36.2122
| -1.04612
| 3
| 2
| 19
| 81.99
|
|
NC1=CC(=O)N2SC=CN12
|
Nc1cc(=O)n2sccn12
| false
|
CC1CC(C)C2CCCC12
|
O=c1ccn2ccsn12
| 155.182
| 39.4054
| 0.0427
| 5
| 1
| 15
| 51.91
|
CC1=CC=C2C=C(O)SN12
|
Cc1ccc2cc(O)sn12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsn2c1
| 153.206
| 41.6758
| 2.01482
| 3
| 1
| 17
| 24.64
|
CCC1=C(CNC)SN=N1
|
CCc1nnsc1CNC
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 157.242
| 42.0507
| 0.8199
| 4
| 1
| 21
| 37.81
|
COC=NN=C1NC=CS1
|
COC=NN=c1[nH]ccs1
| false
|
CCCCCC1CCCC1
|
N=c1[nH]ccs1
| 157.198
| 39.7337
| 0.5666
| 4
| 1
| 17
| 49.74
|
CC1=CC(OS1(=O)=O)=NN
|
CC1=CC(=NN)OS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1
|
N=C1C=CS(=O)(=O)O1
| 162.17
| 35.3842
| -0.4776
| 5
| 1
| 16
| 81.75
|
ClC1=C2N=CC(=C)N2N=C1
|
C=c1cnc2c(Cl)cnn12
| false
|
CC1CCC2C(C)CCC12
|
C=c1cnc2ccnn12
| 153.572
| 38.737
| 0.5119
| 3
| 0
| 14
| 30.19
|
C=C1CC(=O)C2=C1SC=N2
|
C=C1CC(=O)c2ncsc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CC(=O)c2ncsc21
| 151.19
| 40.0955
| 1.7427
| 3
| 0
| 15
| 29.96
|
O1C=CC=C1C1=CSN=N1
|
c1coc(-c2csnn2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1coc(-c2csnn2)c1
| 152.178
| 37.611
| 1.7981
| 4
| 0
| 14
| 38.92
|
CC1=CC(Cl)=C(O)C(Cl)=C1
|
Cc1cc(Cl)c(O)c(Cl)c1
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccccc1
| 177.03
| 42.8638
| 3.00742
| 1
| 1
| 16
| 20.23
|
CNS(=O)(=O)C1=CNN=C1
|
CNS(=O)(=O)c1cn[nH]c1
| false
|
CCC(C)(C)C1CCCC1
|
c1cn[nH]c1
| 161.186
| 34.8332
| -0.6822
| 3
| 2
| 17
| 74.85
|
CC1C2CC1OS(=O)(=O)O2
|
CC1C2CC1OS(=O)(=O)O2
| true
|
CC1C2CC1CC(C)(C)C2
|
O=S1(=O)OC2CC(C2)O1
| 164.182
| 32.4468
| 0.055
| 4
| 0
| 18
| 52.6
|
CC1CN(C1CN)C(N)=S
|
CC1CN(C(N)=S)C1CN
| false
|
CCC1C(C)CC1C(C)C
|
C1CNC1
| 159.258
| 45.4978
| -0.491
| 2
| 2
| 23
| 55.28
|
O=S1(=O)CC=CC11CCC1
|
O=S1(=O)CC=CC12CCC2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)CC=CC12CCC2
| 158.222
| 39.5088
| 0.8937
| 2
| 0
| 20
| 34.14
|
O1C=C(C=N1)C1=NSN=C1
|
c1nocc1-c1cnsn1
| false
|
C1CCC(C2CCCC2)C1
|
c1nocc1-c1cnsn1
| 153.166
| 35.406
| 1.1931
| 5
| 0
| 13
| 51.81
|
CC(C)(C)OC1=NSN=C1
|
CC(C)(C)Oc1cnsn1
| false
|
CC(C)(C)CC1CCCC1
|
c1cnsn1
| 158.226
| 40.29
| 1.7154
| 4
| 0
| 20
| 35.01
|
O=C1NC2CC1CS2(=O)=O
|
O=C1NC2CC1CS2(=O)=O
| true
|
CC1CC2CC1CC2(C)C
|
O=C1NC2CC1CS2(=O)=O
| 161.182
| 33.8245
| -1.123
| 3
| 1
| 17
| 63.24
|
CCNCS(=O)(=O)CC#C
|
C#CCS(=O)(=O)CNCC
| false
|
CCCCC(C)(C)CCC
| 161.226
| 41.1635
| -0.3986
| 3
| 1
| 21
| 46.17
|
|
OC1CC2=NSC=C2C1=O
|
O=C1c2csnc2CC1O
| false
|
CC1CC2CCCC2C1C
|
O=C1CCc2nscc21
| 155.178
| 36.1553
| 0.2428
| 4
| 1
| 15
| 50.19
|
O=C1NC(=S)N2CC=CC12
|
O=C1NC(=S)N2CC=CC12
| true
|
CC1CC(C)C2CCCC12
|
O=C1NC(=S)N2CC=CC12
| 154.194
| 40.3747
| -0.3585
| 2
| 1
| 16
| 32.34
|
CN(C)C1=NN=C(S1)C=O
|
CN(C)c1nnc(C=O)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1nncs1
| 157.198
| 39.6235
| 0.4166
| 5
| 0
| 17
| 46.09
|
CNC1CC=C(C)S1(=O)=O
|
CNC1CC=C(C)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)C=CCC1
| 161.226
| 40.1415
| 0.2542
| 3
| 1
| 21
| 46.17
|
NN=CCC1=C(Cl)C=CS1
|
NN=CCc1sccc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 174.656
| 45.7124
| 1.8885
| 3
| 1
| 17
| 38.38
|
CC1(ON=CS1(=O)=O)C#C
|
C#CC1(C)ON=CS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)C=NOC1
| 159.166
| 35.7348
| -0.2759
| 4
| 0
| 15
| 55.73
|
CC1=C(OC(N)=N)N=CS1
|
Cc1scnc1OC(=N)N
| false
|
CC(C)CC1CCCC1C
|
c1cscn1
| 157.198
| 39.3931
| 0.72379
| 4
| 2
| 17
| 71.99
|
CCC1=C(C)SC=C1C#N
|
CCc1c(C#N)csc1C
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 151.234
| 43.149
| 2.4906
| 2
| 0
| 19
| 23.79
|
C=CC(=C)C1=NC(=O)NS1
|
C=CC(=C)c1nc(=O)[nH]s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1ncs[nH]1
| 154.194
| 41.9657
| 1.0306
| 3
| 1
| 16
| 45.75
|
CCC1=C(CC=C)C=NS1
|
C=CCc1cnsc1CC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 153.25
| 45.393
| 2.434
| 2
| 0
| 21
| 12.89
|
CC1=CN=C(COC=C)S1
|
C=COCc1ncc(C)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 155.222
| 41.837
| 2.11162
| 3
| 0
| 19
| 22.12
|
CC1OCC1NS(C)(=O)=O
|
CC1OCC1NS(C)(=O)=O
| true
|
CC1CCC1CC(C)(C)C
|
C1COC1
| 165.214
| 37.1815
| -0.6771
| 3
| 1
| 21
| 55.4
|
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