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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(SN=C1)C(=O)CO
|
Cc1cnsc1C(=O)CO
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 157.194
| 38.2673
| 0.62652
| 4
| 1
| 17
| 50.19
|
CCN=C1SNC=C1NC
|
CCN=c1s[nH]cc1NC
| false
|
CCCC1CCCC1CC
|
N=c1cc[nH]s1
| 157.242
| 44.3204
| 1.0385
| 3
| 2
| 21
| 40.18
|
CCNC(=O)CS(N)(=O)=O
|
CCNC(=O)CS(N)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 166.202
| 36.6579
| -1.589
| 3
| 2
| 20
| 89.26
|
|
O=C1CNS(=O)(=O)C2NC12
|
O=C1CNS(=O)(=O)C2NC12
| true
|
CC1CCC(C)(C)C2CC12
|
O=C1CNS(=O)(=O)C2NC12
| 162.17
| 32.6412
| -2.2136
| 4
| 2
| 16
| 85.18
|
COS(=O)(=O)NC=CC=C
|
C=CC=CNS(=O)(=O)OC
| false
|
CCCCCC(C)(C)CC
| 163.198
| 38.4015
| 0.1669
| 3
| 1
| 19
| 55.4
|
|
OCCC(O)C1=CC=NS1
|
OCCC(O)c1ccns1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 159.21
| 38.7766
| 0.5589
| 4
| 2
| 19
| 53.35
|
O=S1(=O)CC(CC#C)=CO1
|
C#CCC1=COS(=O)(=O)C1
| false
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CC=CO1
| 158.178
| 36.4048
| 0.2536
| 3
| 0
| 16
| 43.37
|
NC(CO)CC1=NSC=C1
|
NC(CO)Cc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 158.226
| 40.8792
| 0.0052
| 4
| 2
| 20
| 59.14
|
N#CC1=C(C=CS1)N1CC1
|
N#Cc1sccc1N1CC1
| false
|
CCC1CCCC1C1CC1
|
c1cc(N2CC2)cs1
| 150.206
| 41.247
| 1.43978
| 3
| 0
| 16
| 26.8
|
CC(C)(C)NC(=S)N1CC1
|
CC(C)(C)NC(=S)N1CC1
| true
|
CC(CC(C)(C)C)C1CC1
|
C1CN1
| 158.27
| 47.0597
| 0.975
| 1
| 1
| 24
| 15.04
|
O=S(=O)(CC1CCO1)C#N
|
N#CS(=O)(=O)CC1CCO1
| false
|
CCC(C)(C)CC1CCC1
|
C1COC1
| 161.182
| 33.7568
| -0.32882
| 4
| 0
| 17
| 67.16
|
NCC(O)CC1=CC=NS1
|
NCC(O)Cc1ccns1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 158.226
| 40.8792
| 0.0052
| 4
| 2
| 20
| 59.14
|
CCC1=NC(=CS1)C(C)N
|
CCc1nc(C(C)N)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 156.254
| 44.0944
| 1.7252
| 3
| 1
| 22
| 38.91
|
CC1CCC2CS(=O)(=O)N12
|
CC1CCC2CS(=O)(=O)N12
| true
|
CC1CCC2CC(C)(C)C12
|
O=S1(=O)CC2CCCN21
| 161.226
| 38.1098
| 0.1827
| 2
| 0
| 21
| 37.38
|
CNC(C)C1=NN=C(C)S1
|
CNC(C)c1nnc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1nncs1
| 157.242
| 42.1207
| 1.12692
| 4
| 1
| 21
| 37.81
|
CCC12CC1NS(=O)(=O)N2
|
CCC12CC1NS(=O)(=O)N2
| true
|
CCC12CC1CC(C)(C)C2
|
O=S1(=O)NC2CC2N1
| 162.214
| 36.6182
| -0.6549
| 2
| 2
| 20
| 58.2
|
CCN=C(C)NC(=S)NC
|
CCN=C(C)NC(=S)NC
| true
|
CCCC(C)CC(C)CC
| 159.258
| 48.4434
| 0.5186
| 2
| 2
| 23
| 36.42
|
|
C=CC1OCCOS1(=O)=O
|
C=CC1OCCOS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)COCCO1
| 164.182
| 34.8088
| -0.1249
| 4
| 0
| 18
| 52.6
|
CS(=O)(=O)C1=CN=CNC1
|
CS(=O)(=O)C1=CN=CNC1
| true
|
CC(C)(C)C1CCCCC1
|
C1=CN=CNC1
| 160.198
| 39.4215
| -0.4961
| 4
| 1
| 18
| 58.53
|
C=CC1=CSC2=NCCN12
|
C=CC1=CSC2=NCCN12
| true
|
CCC1CCC2CCCC12
|
C1=CN2CCN=C2S1
| 152.222
| 44.879
| 1.4322
| 3
| 0
| 18
| 15.6
|
CC(=O)N1C=C(Cl)C=C1N
|
CC(=O)n1cc(Cl)cc1N
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cc[nH]c1
| 158.588
| 40.1549
| 1.3838
| 3
| 1
| 17
| 48.02
|
O=C1CN=C2CNC(=S)N12
|
O=C1CN=C2CNC(=S)N12
| true
|
CC1CCC2CCC(C)C12
|
O=C1CN=C2CNC(=S)N12
| 155.182
| 39.7487
| -0.8848
| 3
| 1
| 15
| 44.7
|
CC1=CSC(C)=C1C(N)=O
|
Cc1csc(C)c1C(N)=O
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 155.222
| 42.3109
| 1.46384
| 2
| 1
| 19
| 43.09
|
S=C1NNCC(=CN1)C#C
|
C#CC1=CNC(=S)NNC1
| false
|
CCC1CCCC(C)CC1
|
S=C1NC=CCNN1
| 153.21
| 43.7881
| -0.5142
| 2
| 3
| 17
| 36.09
|
OCC1=C2C=NSN2C=N1
|
OCc1ncn2sncc12
| false
|
CCC1CCC2CCCC12
|
c1ncn2sncc12
| 155.182
| 36.7868
| 0.2831
| 5
| 1
| 15
| 50.42
|
CC1=NN(C(N)=S)C(O)=C1
|
Cc1cc(O)n(C(N)=S)n1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cn[nH]c1
| 157.198
| 40.8122
| -0.01118
| 4
| 2
| 17
| 64.07
|
C=C1OC=NC2=C1N=CS2
|
C=C1OC=Nc2scnc21
| false
|
CC1CCCC2CCCC12
|
C=C1OC=Nc2scnc21
| 152.178
| 40.385
| 1.8038
| 4
| 0
| 14
| 34.48
|
CC1CNC2=C1C(N)=CS2
|
CC1CNc2scc(N)c21
| false
|
CC1CCC2CCC(C)C12
|
c1cc2c(s1)NCC2
| 154.238
| 45.6361
| 1.8593
| 3
| 2
| 20
| 38.05
|
CN1C=C(C)C(Cl)=CC1=O
|
Cc1cn(C)c(=O)cc1Cl
| false
|
CC1CC(C)C(C)CC1C
|
O=c1cccc[nH]1
| 157.6
| 41.43
| 1.34712
| 2
| 0
| 18
| 22
|
C=C1C2OCC2OS1(=O)=O
|
C=C1C2OCC2OS1(=O)=O
| true
|
CC1C2CCC2CC1(C)C
|
C=C1C2OCC2OS1(=O)=O
| 162.166
| 32.6728
| -0.3725
| 4
| 0
| 16
| 52.6
|
CN1C=CC(C=O)S1(=O)=O
|
CN1C=CC(C=O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CC=CN1
| 161.182
| 35.6748
| -0.6572
| 3
| 0
| 17
| 54.45
|
NS(=O)(=O)NC(C#C)C#C
|
C#CC(C#C)NS(N)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 158.182
| 37.6969
| -1.5855
| 2
| 2
| 16
| 72.19
|
|
C=C1NC(=S)NC1CC#C
|
C#CCC1NC(=S)NC1=C
| false
|
CCCC1CC(C)CC1C
|
C=C1CNC(=S)N1
| 152.222
| 45.2474
| 0.3697
| 1
| 2
| 18
| 24.06
|
CC1CC(C1)NC(=S)NO
|
CC1CC(NC(=S)NO)C1
| false
|
CCC(C)CC1CC(C)C1
|
C1CCC1
| 160.242
| 42.8419
| 0.6382
| 2
| 3
| 22
| 44.29
|
ClC1=COC2=C1C=CCN2
|
Clc1coc2c1C=CCN2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2ccoc2NC1
| 155.584
| 41.2417
| 2.3717
| 2
| 1
| 16
| 25.17
|
C=C(C1CO1)C1=CSN=C1
|
C=C(c1cnsc1)C1CO1
| false
|
CC(C1CCCC1)C1CC1
|
C=C(c1cnsc1)C1CO1
| 153.206
| 40.888
| 1.5551
| 3
| 0
| 17
| 25.42
|
ON=C1SN2N=CCC2=C1
|
ON=c1cc2n(s1)N=CC2
| false
|
CCC1CC2CCCC2C1
|
N=c1cc2n(s1)N=CC2
| 155.182
| 37.2525
| 0.2295
| 5
| 1
| 15
| 49.88
|
CC1=CC=C(Cl)C(NO)=N1
|
Cc1ccc(Cl)c(NO)n1
| false
|
CCC1CC(C)CCC1C
|
c1ccncc1
| 158.588
| 39.3932
| 1.84452
| 3
| 2
| 17
| 45.15
|
O=S1(=O)CCC2(CC12)C#N
|
N#CC12CCS(=O)(=O)C1C2
| false
|
CCC12CCC(C)(C)C1C2
|
O=S1(=O)CCC2CC21
| 157.194
| 34.8548
| 0.08718
| 3
| 0
| 17
| 57.93
|
C=CC1=C2NN=CC2=CS1
|
C=Cc1scc2cn[nH]c12
| false
|
CCC1CCC2CCCC12
|
c1n[nH]c2cscc12
| 150.206
| 44.0617
| 2.2674
| 2
| 1
| 16
| 28.68
|
CC(CO)(C#C)S(C)(=O)=O
|
C#CC(C)(CO)S(C)(=O)=O
| false
|
CCC(C)(CC)C(C)(C)C
| 162.21
| 39.1676
| -0.5848
| 3
| 1
| 20
| 54.37
|
|
CCCS(=O)(=O)C(C)C#C
|
C#CC(C)S(=O)(=O)CCC
| false
|
CCCC(C)(C)C(C)CC
| 160.238
| 42.3728
| 0.8329
| 2
| 0
| 22
| 34.14
|
|
O=S1(=O)NC2=CC=CC=C12
|
O=S1(=O)Nc2ccccc21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)Nc2ccccc21
| 155.178
| 37.2505
| 0.8008
| 2
| 1
| 15
| 46.17
|
CC1C=CC2=C1NC(=O)S2
|
CC1C=Cc2sc(=O)[nH]c21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2c(s1)C=CC2
| 153.206
| 42.3887
| 1.5667
| 2
| 1
| 17
| 32.86
|
O=S1(=O)CN2NC=CC2=N1
|
O=S1(=O)CN2NC=CC2=N1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CN2NC=CC2=N1
| 159.17
| 35.3365
| -0.9803
| 4
| 1
| 15
| 61.77
|
O=CC1NC1C1=CSN=C1
|
O=CC1NC1c1cnsc1
| false
|
CCC1CC1C1CCCC1
|
c1nscc1C1CN1
| 154.194
| 37.8427
| 0.3549
| 4
| 1
| 16
| 51.9
|
CC1(CCS1(=O)=O)C=NO
|
CC1(C=NO)CCS1(=O)=O
| false
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCC1
| 163.198
| 37.0873
| 0.0236
| 4
| 1
| 19
| 66.73
|
CC1CC2CC1S(=O)(=O)C2
|
CC1CC2CC1S(=O)(=O)C2
| true
|
CC1CC2CC1C(C)(C)C2
|
O=S1(=O)CC2CCC1C2
| 160.238
| 39.4628
| 0.8295
| 2
| 0
| 22
| 34.14
|
CC1N(NCC1=C)C(N)=S
|
C=C1CNN(C(N)=S)C1C
| false
|
CC(C)C1CCC(C)C1C
|
C=C1CNNC1
| 157.242
| 45.2291
| -0.0051
| 2
| 2
| 21
| 41.29
|
CCNC(=S)N(C)N(C)C
|
CCNC(=S)N(C)N(C)C
| true
|
CCCC(C)C(C)C(C)C
| 161.274
| 47.7247
| 0.2892
| 2
| 1
| 25
| 18.51
|
|
CC1=CC2=NSN=C2CC1
|
CC1=Cc2nsnc2CC1
| false
|
CC1CCC2CCCC2C1
|
C1=Cc2nsnc2CC1
| 152.222
| 41.881
| 1.8876
| 3
| 0
| 18
| 25.78
|
CCC=C(C)C1=NSC=C1
|
CCC=C(C)c1ccsn1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 153.25
| 46.056
| 2.9564
| 2
| 0
| 21
| 12.89
|
CCCN(O)C(=S)N1CC1
|
CCCN(O)C(=S)N1CC1
| true
|
CCCC(C)C(C)C1CC1
|
C1CN1
| 160.242
| 42.9545
| 0.6881
| 2
| 1
| 22
| 26.48
|
CCC1=CSC(CO)=C1O
|
CCc1csc(CO)c1O
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 158.222
| 41.2846
| 1.5084
| 3
| 2
| 20
| 40.46
|
CS(=O)(=O)C(O)C1CNC1
|
CS(=O)(=O)C(O)C1CNC1
| true
|
CC(C1CCC1)C(C)(C)C
|
C1CNC1
| 165.214
| 37.2103
| -1.4312
| 4
| 2
| 21
| 66.4
|
N=C1NCC2CC2S1(=O)=O
|
N=C1NCC2CC2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
N=C1NCC2CC2S1(=O)=O
| 160.198
| 36.5442
| -0.67233
| 3
| 2
| 18
| 70.02
|
CC(N1CCC1)S(C)(=O)=O
|
CC(N1CCC1)S(C)(=O)=O
| true
|
CC(C1CCC1)C(C)(C)C
|
C1CNC1
| 163.242
| 40.4958
| 0.0827
| 3
| 0
| 23
| 37.38
|
ON=CC(=C)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(=C)C=NO
| false
|
CCCC(C)C(C)(C)CC
| 161.182
| 38.5353
| 0.5184
| 4
| 1
| 17
| 66.73
|
|
NCC1=C(NC=O)N=CS1
|
NCc1scnc1NC=O
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 157.198
| 39.6921
| 0.1701
| 4
| 2
| 17
| 68.01
|
NN(C(N)=S)C(=C)C1CO1
|
C=C(C1CO1)N(N)C(N)=S
| false
|
CC(C)C(C)C(C)C1CC1
|
C1CO1
| 159.214
| 41.6918
| -0.6818
| 3
| 2
| 19
| 67.81
|
CC1=CC=C(Cl)C2=C1NC2
|
Cc1ccc(Cl)c2c1NC2
| false
|
CC1CCC(C)C2CCC12
|
c1ccc2c(c1)CN2
| 153.612
| 43.5157
| 2.57392
| 1
| 1
| 18
| 12.03
|
CC=CC1=C(Cl)C(C)=CO1
|
CC=Cc1occ(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 156.612
| 43.163
| 3.27452
| 1
| 0
| 19
| 13.14
|
CON1C=CC(Cl)=C1CO
|
COn1ccc(Cl)c1CO
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 161.588
| 37.8688
| 0.6922
| 3
| 1
| 18
| 34.39
|
CNCS(=O)(=O)C(C)OC
|
CNCS(=O)(=O)C(C)OC
| true
|
CCCC(C)(C)C(C)CC
| 167.23
| 39.3175
| -0.4295
| 4
| 1
| 23
| 55.4
|
|
NC1=NC(N)=C(S1)[N+]([O-])=O
|
Nc1nc(N)c([N+](=O)[O-])s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cscn1
| 160.158
| 37.5932
| 0.2157
| 6
| 2
| 14
| 108.07
|
CC1(C)CC(N)S(=O)(=O)O1
|
CC1(C)CC(N)S(=O)(=O)O1
| true
|
CC1CC(C)(C)CC1(C)C
|
O=S1(=O)CCCO1
| 165.214
| 36.6762
| -0.2001
| 4
| 1
| 21
| 69.39
|
O=C(CC1=CSN=C1)C#C
|
C#CC(=O)Cc1cnsc1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 151.19
| 39.658
| 0.8879
| 3
| 0
| 15
| 29.96
|
CN(C)CCS(=O)(=O)C=C
|
C=CS(=O)(=O)CCN(C)C
| false
|
CCC(C)(C)CCC(C)C
| 163.242
| 42.5378
| 0.1063
| 3
| 0
| 23
| 37.38
|
|
CCC(OC)S(=O)(=O)OC
|
CCC(OC)S(=O)(=O)OC
| true
|
CCC(CC)C(C)(C)CC
| 168.214
| 37.0168
| 0.3451
| 4
| 0
| 22
| 52.6
|
|
CNC(=S)N1CC(=O)C1C
|
CNC(=S)N1CC(=O)C1C
| true
|
CCC(C)C1CC(C)C1C
|
O=C1CNC1
| 158.226
| 42.8327
| -0.2361
| 2
| 1
| 20
| 32.34
|
CC#CC(N)=CS(C)(=O)=O
|
CC#CC(N)=CS(C)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 159.21
| 40.5642
| -0.1456
| 3
| 1
| 19
| 60.16
|
|
CCC(N)CCS(N)(=O)=O
|
CCC(N)CCS(N)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 166.246
| 40.8576
| -0.5977
| 3
| 2
| 24
| 86.18
|
|
CN1C=C2SC=CN2C1=N
|
Cn1cc2sccn2c1=N
| false
|
CC1CC2CCCC2C1C
|
N=c1[nH]cc2sccn12
| 153.21
| 40.0997
| 0.81877
| 4
| 1
| 17
| 33.19
|
CC(CC#N)=CS(O)(=O)=O
|
CC(=CS(=O)(=O)O)CC#N
| false
|
CCCC(C)CC(C)(C)C
| 161.182
| 35.5356
| 0.69168
| 3
| 1
| 17
| 78.16
|
|
CC1=CSC(=N1)C#CCO
|
Cc1csc(C#CCO)n1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 153.206
| 40.8148
| 0.79532
| 3
| 1
| 17
| 33.12
|
CCOCC1=CSC=C1Cl
|
CCOCc1cscc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 176.668
| 44.659
| 2.938
| 2
| 0
| 19
| 9.23
|
O=S1(=O)CC2OCC2NN1
|
O=S1(=O)CC2OCC2NN1
| true
|
CC1(C)CCC2CCC2C1
|
O=S1(=O)CC2OCC2NN1
| 164.186
| 33.5862
| -1.8086
| 4
| 2
| 18
| 67.43
|
CC(=CCCN)S(N)(=O)=O
|
CC(=CCCN)S(N)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 164.23
| 40.5356
| -0.4725
| 3
| 2
| 22
| 86.18
|
|
CNC1C(CN)NS1(=O)=O
|
CNC1C(CN)NS1(=O)=O
| true
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 165.218
| 37.7456
| -2.2078
| 4
| 3
| 21
| 84.22
|
NC1C(=C)CC2=C1SC=N2
|
C=C1Cc2ncsc2C1N
| false
|
CC1CC2CCCC2C1C
|
C=C1Cc2ncsc2C1
| 152.222
| 41.8864
| 1.2552
| 3
| 1
| 18
| 38.91
|
CC(N)C1=C(CN)SN=C1
|
CC(N)c1cnsc1CN
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 157.242
| 42.6078
| 0.6215
| 4
| 2
| 21
| 64.93
|
CC1(O)CS(=O)(=O)N2CC12
|
CC1(O)CS(=O)(=O)N2CC21
| false
|
CC1(C)CC(C)(C)C2CC21
|
O=S1(=O)CCC2CN21
| 163.198
| 34.9046
| -1.235
| 3
| 1
| 19
| 57.38
|
S=C1NC=C2OC=CC2N1
|
S=C1NC=C2OC=CC2N1
| true
|
CC1CCC2CCCC2C1
|
S=C1NC=C2OC=CC2N1
| 154.194
| 40.9654
| 0.218
| 2
| 2
| 16
| 33.29
|
CC1C(=C)C(=O)NS1(=O)=O
|
C=C1C(=O)NS(=O)(=O)C1C
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1CS(=O)(=O)NC1=O
| 161.182
| 35.6645
| -0.6093
| 3
| 1
| 17
| 63.24
|
NC(=S)NNCC#CC=O
|
NC(=S)NNCC#CC=O
| true
|
CCCCCCCC(C)C
| 157.198
| 41.7638
| -1.4735
| 3
| 3
| 17
| 67.15
|
|
CNCC1=CC(NO)=NS1
|
CNCc1cc(NO)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 159.214
| 40.2869
| 0.6636
| 5
| 3
| 19
| 57.18
|
CS(=O)(=O)C1=CCCOC1
|
CS(=O)(=O)C1=CCCOC1
| true
|
CC(C)(C)C1CCCCC1
|
C1=CCOCC1
| 162.21
| 38.3628
| 0.3352
| 3
| 0
| 20
| 43.37
|
CC=CS(=O)(=O)OC(C)C
|
CC=CS(=O)(=O)OC(C)C
| true
|
CCCC(C)(C)CC(C)C
| 164.226
| 39.9548
| 1.2748
| 3
| 0
| 22
| 43.37
|
|
CNC1=C(C=C)N=C(C)S1
|
C=Cc1nc(C)sc1NC
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 154.238
| 46.4887
| 2.13622
| 3
| 1
| 20
| 24.92
|
CCN=C1N(C)SC=C1Cl
|
CCN=c1c(Cl)csn1C
| false
|
CCCC1C(C)CCC1C
|
N=c1ccs[nH]1
| 176.672
| 44.404
| 1.6606
| 3
| 0
| 19
| 17.29
|
CC1(C)C(N)CN1C(N)=S
|
CC1(C)C(N)CN1C(N)=S
| true
|
CC(C)C1CC(C)C1(C)C
|
C1CNC1
| 159.258
| 45.5458
| -0.3485
| 2
| 2
| 23
| 55.28
|
C=C1CCS(=O)(=O)NC=C1
|
C=C1C=CNS(=O)(=O)CC1
| false
|
CC1CCCC(C)(C)CC1
|
C=C1C=CNS(=O)(=O)CC1
| 159.21
| 39.8195
| 0.3794
| 2
| 1
| 19
| 46.17
|
COC(CC=O)S(C)(=O)=O
|
COC(CC=O)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 166.198
| 36.3218
| -0.4075
| 4
| 0
| 20
| 60.44
|
|
NN=C(CC=C)S(O)(=O)=O
|
C=CCC(=NN)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 164.186
| 37.985
| -0.2775
| 4
| 2
| 18
| 92.75
|
|
NN1C(=O)CC2=NSC=C12
|
NN1C(=O)Cc2nscc21
| false
|
CC1CC2CCCC2C1C
|
O=C1Cc2nscc2N1
| 155.182
| 37.4914
| -0.0941
| 4
| 1
| 15
| 59.22
|
NC(=N)C1=CC=C(Cl)C=N1
|
N=C(N)c1ccc(Cl)cn1
| false
|
CC1CCC(C(C)C)CC1
|
c1ccncc1
| 155.588
| 40.2631
| 1.01907
| 2
| 2
| 16
| 62.76
|
CC1=CC(=CS1)C#CC#C
|
C#CC#Cc1csc(C)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 146.214
| 44.767
| 2.04122
| 1
| 0
| 16
| 0
|
CON=C1OC(=CS1)C#C
|
C#Cc1csc(=NOC)o1
| false
|
CCCC1CCC(CC)C1
|
N=c1occs1
| 155.178
| 37.092
| 0.7845
| 4
| 0
| 15
| 34.73
|
CCN=C(C)NC(=S)NO
|
CCN=C(C)NC(=S)NO
| true
|
CCCC(C)CC(C)CC
| 161.23
| 44.3059
| 0.278
| 3
| 3
| 21
| 56.65
|
|
ON=C1C=NC=CS1(=O)=O
|
O=S1(=O)C=CN=CC1=NO
| false
|
CCC1CCCCC1(C)C
|
N=C1C=NC=CS1(=O)=O
| 160.154
| 35.7733
| -0.2555
| 5
| 1
| 14
| 79.09
|
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