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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12CCN1N=CS2(=O)=O
|
CC12CCN1N=CS2(=O)=O
| true
|
CC1(C)CCC2CCC21C
|
O=S1(=O)C=NN2CCC21
| 160.198
| 37.1398
| -0.22
| 4
| 0
| 18
| 49.74
|
ON1C=C(Cl)C2=C1COC2
|
On1cc(Cl)c2c1COC2
| false
|
CC1CC(C)C2CCCC12
|
c1cc2c([nH]1)COC2
| 159.572
| 35.1195
| 1.409
| 3
| 1
| 16
| 34.39
|
CC(=O)C(=C)C1=CC=CS1
|
C=C(C(C)=O)c1cccs1
| false
|
CC(C)C(C)C1CCCC1
|
c1ccsc1
| 152.218
| 44.034
| 2.3503
| 2
| 0
| 18
| 17.07
|
CC1CN2SN=CC2=NO1
|
CC1CN2SN=CC2=NO1
| true
|
CC1CCC2CCCC2C1
|
C1=NSN2CCON=C12
| 157.198
| 40.771
| 0.6682
| 5
| 0
| 17
| 37.19
|
CC(C)CCC1=CC=CS1
|
CC(C)CCc1cccs1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 154.278
| 47.478
| 3.3367
| 1
| 0
| 24
| 0
|
CCC1=C(C)SC(N)=C1O
|
CCc1c(C)sc(N)c1O
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 157.238
| 44.5112
| 1.90672
| 3
| 2
| 21
| 46.25
|
CCN(C)C1=CC(O)=CS1
|
CCN(C)c1cc(O)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 157.238
| 44.9278
| 1.9098
| 3
| 1
| 21
| 23.47
|
O=S1(=O)NN=C2CC=CC12
|
O=S1(=O)NN=C2CC=CC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NN=C2CC=CC21
| 158.182
| 37.0355
| -0.3961
| 3
| 1
| 16
| 58.53
|
C=CN1OCCNNC1=S
|
C=CN1OCCNNC1=S
| true
|
CCC1CCCCCC1C
|
S=C1NNCCON1
| 159.214
| 41.7244
| -0.2438
| 3
| 2
| 19
| 36.53
|
NC(=CS(O)(=O)=O)C1CC1
|
NC(=CS(=O)(=O)O)C1CC1
| false
|
CC(CC(C)(C)C)C1CC1
|
C1CC1
| 163.198
| 36.543
| 0.0843
| 3
| 2
| 19
| 80.39
|
CC(=C)C(CO)S(C)(=O)=O
|
C=C(C)C(CO)S(C)(=O)=O
| false
|
CCC(C(C)C)C(C)(C)C
| 164.226
| 40.5316
| -0.032
| 3
| 1
| 22
| 54.37
|
|
CNC(=S)NCC1CCO1
|
CNC(=S)NCC1CCO1
| true
|
CCC(C)CCC1CCC1
|
C1COC1
| 160.242
| 44.0174
| -0.1308
| 2
| 2
| 22
| 33.29
|
CC1=CC2=C(N1)N=C(C)S2
|
Cc1cc2sc(C)nc2[nH]1
| false
|
CC1CC2CC(C)CC2C1
|
c1cc2scnc2[nH]1
| 152.222
| 43.4447
| 2.24124
| 2
| 1
| 18
| 28.68
|
ClC1=C(CC2CN2)SC=C1
|
Clc1ccsc1CC1CN1
| false
|
CC1CCCC1CC1CC1
|
c1csc(CC2CN2)c1
| 173.668
| 44.8237
| 1.9158
| 2
| 1
| 18
| 21.94
|
CC1(O)COC2=C1SC=C2
|
CC1(O)COc2ccsc21
| false
|
CC1(C)CCC2CCCC21
|
c1cc2c(s1)CCO2
| 156.206
| 39.3848
| 1.348
| 3
| 1
| 18
| 29.46
|
ClC1=C(NC(C=C)=C1)C#C
|
C#Cc1[nH]c(C=C)cc1Cl
| false
|
CCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 151.596
| 43.8287
| 2.2924
| 0
| 1
| 16
| 15.79
|
O=S1(=O)COC2=CCCN12
|
O=S1(=O)COC2=CCCN21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)COC2=CCCN21
| 161.182
| 34.2778
| -0.149
| 3
| 0
| 17
| 46.61
|
OC=CC1=CSN=C1C#N
|
N#Cc1nscc1C=CO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 152.178
| 38.4918
| 1.54348
| 4
| 1
| 14
| 56.91
|
O=S1(=O)NC=C2OC=CC12
|
O=S1(=O)NC=C2OC=CC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NC=C2OC=CC21
| 159.166
| 34.1515
| -0.3267
| 3
| 1
| 15
| 55.4
|
CN1SC=C(CC#C)C1=O
|
C#CCc1csn(C)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 153.206
| 42.097
| 0.6225
| 3
| 0
| 17
| 22
|
CC1CC2=C(O)SC(N)=C12
|
CC1Cc2c(O)sc(N)c21
| false
|
CC1CC(C)C2C(C)CC12
|
c1scc2c1CC2
| 155.222
| 42.5152
| 1.6955
| 3
| 2
| 19
| 46.25
|
O=S1(=O)CC2=CCCC2O1
|
O=S1(=O)CC2=CCCC2O1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CC2=CCCC2O1
| 160.194
| 35.9768
| 0.4352
| 3
| 0
| 18
| 43.37
|
CC(CC1=CN=CS1)C=O
|
CC(C=O)Cc1cncs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 155.222
| 41.046
| 1.5206
| 3
| 0
| 19
| 29.96
|
CN1SC(=O)C(CC=C)=C1
|
C=CCc1cn(C)sc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1cc[nH]s1
| 155.222
| 43.461
| 1.1753
| 3
| 0
| 19
| 22
|
CS(=O)(=O)C1C2CC1NC2
|
CS(=O)(=O)C1C2CNC1C2
| false
|
CC(C)(C)C1C2CCC1C2
|
C1NC2CC1C2
| 161.226
| 38.5295
| -0.6087
| 3
| 1
| 21
| 46.17
|
CC1CNC1C1=NN=CS1
|
CC1CNC1c1nncs1
| false
|
CC1CCC1C1CCCC1
|
c1nnc(C2CCN2)s1
| 155.226
| 39.8167
| 0.8185
| 4
| 1
| 19
| 37.81
|
CCC=CC1=C(N)C=CS1
|
CCC=Cc1sccc1N
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 153.25
| 48.0564
| 2.7535
| 2
| 1
| 21
| 26.02
|
CC1=C(N=NS1)C(C)(C)O
|
Cc1snnc1C(C)(C)O
| false
|
CC1CCCC1C(C)(C)C
|
c1csnn1
| 158.226
| 39.8908
| 1.07392
| 4
| 1
| 20
| 46.01
|
CC1CN1C(=O)S(N)(=O)=O
|
CC1CN1C(=O)S(N)(=O)=O
| true
|
CC1CC1C(C)C(C)(C)C
|
C1CN1
| 164.186
| 34.6712
| -0.901
| 3
| 1
| 18
| 80.24
|
CN1C=CSC1=NCC=C
|
C=CCN=c1sccn1C
| false
|
CCCCC1CCCC1C
|
N=c1[nH]ccs1
| 154.238
| 43.917
| 1.1733
| 3
| 0
| 20
| 17.29
|
OC1=CN=CC2=C1SN=C2
|
Oc1cncc2cnsc12
| false
|
CC1CCCC2CCCC12
|
c1cc2sncc2cn1
| 152.178
| 39.0798
| 1.3969
| 4
| 1
| 14
| 46.01
|
CNC1CC2NC1S2(=O)=O
|
CNC1CC2NC1S2(=O)=O
| true
|
CCC1CC2CC1C2(C)C
|
O=S1(=O)C2CCC1N2
| 162.214
| 37.0962
| -1.3517
| 4
| 2
| 20
| 58.2
|
CC(C)C1=NSC(C=C)=N1
|
C=Cc1nc(C(C)C)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1ncsn1
| 154.238
| 44.089
| 2.3045
| 3
| 0
| 20
| 25.78
|
NCCC1=NN=C(S1)C=C
|
C=Cc1nnc(CCN)s1
| false
|
CCCC1CCC(CC)C1
|
c1nncs1
| 155.226
| 42.7584
| 0.6823
| 4
| 1
| 19
| 51.8
|
CNS(=O)(=O)N=CN(C)C
|
CNS(=O)(=O)N=CN(C)C
| true
|
CCC(C)(C)CCC(C)C
| 165.218
| 40.1585
| -0.9595
| 2
| 1
| 21
| 61.77
|
|
CCC(=C)C1=CN=C(N)S1
|
C=C(CC)c1cnc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 154.238
| 45.8514
| 2.1485
| 3
| 1
| 20
| 38.91
|
CCC(=C)CC1=CSC=N1
|
C=C(CC)Cc1cscn1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 153.25
| 45.249
| 2.6518
| 2
| 0
| 21
| 12.89
|
COC1=COCS(=O)(=O)C1
|
COC1=COCS(=O)(=O)C1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CC=COC1
| 164.182
| 34.8308
| -0.1233
| 4
| 0
| 18
| 52.6
|
NC1C(CC=C)OS1(=O)=O
|
C=CCC1OS(=O)(=O)C1N
| false
|
CCCC1CC(C)(C)C1C
|
O=S1(=O)CCO1
| 163.198
| 36.5822
| -0.4241
| 4
| 1
| 19
| 69.39
|
O=C1NC(NC2CC2)=NS1
|
O=c1[nH]c(NC2CC2)ns1
| false
|
CC1CCC(CC2CC2)C1
|
O=c1[nH]c(NC2CC2)ns1
| 157.198
| 39.3794
| 0.4057
| 4
| 2
| 17
| 57.78
|
CC(C)(CS(C)(=O)=O)C#C
|
C#CC(C)(C)CS(C)(=O)=O
| false
|
CCC(C)(C)CC(C)(C)C
| 160.238
| 42.3248
| 0.6904
| 2
| 0
| 22
| 34.14
|
|
CN1CCOS(=O)(=O)CC1
|
CN1CCOS(=O)(=O)CC1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CCNCCO1
| 165.214
| 37.2358
| -0.7218
| 4
| 0
| 21
| 46.61
|
C=C1CC2=C(O1)SC(=N)N2
|
C=C1Cc2[nH]c(=N)sc2O1
| false
|
CC1CC2CC(C)CC2C1
|
C=C1Cc2[nH]c(=N)sc2O1
| 154.194
| 37.9964
| 1.00427
| 3
| 2
| 16
| 48.87
|
CC(C#C)C1=NOC=C1Cl
|
C#CC(C)c1nocc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1cnoc1
| 155.584
| 38.761
| 2.0647
| 2
| 0
| 16
| 26.03
|
CC(C)S(=O)(=O)C=CC#C
|
C#CC=CS(=O)(=O)C(C)C
| false
|
CCCCC(C)(C)C(C)C
| 158.222
| 42.0288
| 0.9565
| 2
| 0
| 20
| 34.14
|
|
ON1C(=N)SC=C1C1CC1
|
N=c1scc(C2CC2)n1O
| false
|
CC1CCC(C2CC2)C1C
|
N=c1[nH]c(C2CC2)cs1
| 156.21
| 37.3232
| 1.14377
| 4
| 2
| 18
| 49.01
|
NCC(N)C1=NSC=C1O
|
NCC(N)c1nscc1O
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 159.214
| 39.7616
| -0.1928
| 5
| 3
| 19
| 85.16
|
CNCC1=C(C=C)N=CS1
|
C=Cc1ncsc1CNC
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 154.238
| 44.9687
| 1.5055
| 3
| 1
| 20
| 24.92
|
C=C1C2(CN2)CCS1(=O)=O
|
C=C1C2(CCS1(=O)=O)CN2
| false
|
CC1C(C)(C)CCC12CC2
|
C=C1C2(CCS1(=O)=O)CN2
| 159.21
| 38.2775
| -0.3394
| 3
| 1
| 19
| 56.08
|
CC1=CCC2CS(=O)(=O)C12
|
CC1=CCC2CS(=O)(=O)C12
| true
|
CC1CCC2CC(C)(C)C12
|
O=S1(=O)CC2CC=CC21
| 158.222
| 39.4388
| 0.7496
| 2
| 0
| 20
| 34.14
|
OS(=O)(=O)C1=CC(=C)OC1
|
C=C1C=C(S(=O)(=O)O)CO1
| false
|
CC1CCC(C(C)(C)C)C1
|
C=C1C=CCO1
| 162.166
| 34.7236
| 0.302
| 3
| 1
| 16
| 63.6
|
CNCC1=CSC(C=C)=N1
|
C=Cc1nc(CNC)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 154.238
| 44.9687
| 1.5055
| 3
| 1
| 20
| 24.92
|
CC(O)C1=CCS(=O)(=O)C1
|
CC(O)C1=CCS(=O)(=O)C1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CC=CC1
| 162.21
| 38.4176
| -0.278
| 3
| 1
| 20
| 54.37
|
CC1C2CC(C2O)S1(=O)=O
|
CC1C2CC(C2O)S1(=O)=O
| true
|
CC1C2CC1C(C)(C)C2C
|
O=S1(=O)CC2CC1C2
| 162.21
| 36.2836
| -0.4473
| 3
| 1
| 20
| 54.37
|
C1OC=COC2=C1SN=C2
|
C1=COc2cnsc2CO1
| false
|
C1CCC2CCCC2CC1
|
C1=COc2cnsc2CO1
| 155.178
| 36.671
| 1.5233
| 4
| 0
| 15
| 31.35
|
CCCCC(=C)S(N)(=O)=O
|
C=C(CCCC)S(N)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 163.242
| 41.7722
| 0.9788
| 2
| 1
| 23
| 60.16
|
|
O=S1(=O)NOC2(CC2)C=C1
|
O=S1(=O)C=CC2(CC2)ON1
| false
|
CC1(C)CCC2(CC1)CC2
|
O=S1(=O)C=CC2(CC2)ON1
| 161.182
| 34.2455
| -0.1027
| 3
| 1
| 17
| 55.4
|
CCOCC1COS1(=O)=O
|
CCOCC1COS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCO1
| 166.198
| 35.1528
| -0.2485
| 4
| 0
| 20
| 52.6
|
CC1CCOC2=CSC=C12
|
CC1CCOc2cscc21
| false
|
CC1CCCC2CCCC12
|
c1scc2c1CCCO2
| 154.234
| 42.846
| 2.6341
| 2
| 0
| 20
| 9.23
|
COC1(C)CC2=CSC=C12
|
COC1(C)Cc2cscc21
| false
|
CCC1(C)CC2CCCC21
|
c1scc2c1CC2
| 154.234
| 42.384
| 2.1658
| 2
| 0
| 20
| 9.23
|
CC(NC1=NSC=N1)C#N
|
CC(C#N)Nc1ncsn1
| false
|
CCC(C)CC1CCCC1
|
c1ncsn1
| 154.198
| 38.6067
| 0.86208
| 5
| 1
| 16
| 61.6
|
CC1=C(SC(C=C)=C1)C=C
|
C=Cc1cc(C)c(C=C)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 150.246
| 49.238
| 3.34252
| 1
| 0
| 20
| 0
|
NC1=CSC2=C1C(N)=CS2
|
Nc1csc2scc(N)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2ccsc2s1
| 170.262
| 48.5268
| 2.1272
| 4
| 2
| 16
| 52.04
|
COC1=NC2=C(S1)C=CS2
|
COc1nc2sccc2s1
| false
|
CCC1CC2CCCC2C1
|
c1nc2sccc2s1
| 171.246
| 44.049
| 2.3664
| 4
| 0
| 15
| 22.12
|
CC=NN=COS(C)(=O)=O
|
CC=NN=COS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 164.186
| 38.5868
| -0.0034
| 5
| 0
| 18
| 68.09
|
|
CC1=C(C=CN1)S(O)(=O)=O
|
Cc1[nH]ccc1S(=O)(=O)O
| false
|
CC1CCCC1C(C)(C)C
|
c1cc[nH]c1
| 161.182
| 35.3443
| 0.56982
| 2
| 2
| 17
| 70.16
|
CNC(=S)NC(C)C=CC
|
CC=CC(C)NC(=S)NC
| false
|
CCCC(C)CC(C)CC
| 158.27
| 49.0694
| 1.0449
| 1
| 2
| 24
| 24.06
|
|
CN=C(CC#N)NC(N)=S
|
CN=C(CC#N)NC(N)=S
| true
|
CCCC(CC)CC(C)C
| 156.214
| 43.5101
| -0.23842
| 3
| 2
| 18
| 74.2
|
|
OC1CC2=C(C=CS2)C1=O
|
O=C1c2ccsc2CC1O
| false
|
CC1CC2CCCC2C1C
|
O=C1CCc2sccc21
| 154.19
| 38.3603
| 0.8478
| 3
| 1
| 16
| 37.3
|
CCC(C)(C)OS(N)(=O)=O
|
CCC(C)(C)OS(N)(=O)=O
| true
|
CCC(C)(C)CC(C)(C)C
| 167.23
| 38.5622
| 0.3951
| 3
| 1
| 23
| 69.39
|
|
CC1NC2C1CNS2(=O)=O
|
CC1NC2C1CNS2(=O)=O
| true
|
CC1CC2C1CCC2(C)C
|
O=S1(=O)NCC2CNC21
| 162.214
| 36.7982
| -1.1466
| 3
| 2
| 20
| 58.2
|
CCC1NS(=O)(=O)C1CC
|
CCC1NS(=O)(=O)C1CC
| true
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 163.242
| 40.2135
| 0.4766
| 2
| 1
| 23
| 46.17
|
COC1CC1CS(N)(=O)=O
|
COC1CC1CS(N)(=O)=O
| true
|
CCC1CC1CC(C)(C)C
|
C1CC1
| 165.214
| 36.8782
| -0.6902
| 3
| 1
| 21
| 69.39
|
NCCS(=O)(=O)N1CCC1
|
NCCS(=O)(=O)N1CCC1
| true
|
CCCC(C)(C)C1CCC1
|
C1CNC1
| 164.23
| 39.0312
| -1.0194
| 3
| 1
| 22
| 63.4
|
NC(=S)N1CC(N=C1)C#N
|
N#CC1CN(C(N)=S)C=N1
| false
|
CCC1CCC(C(C)C)C1
|
C1=NCCN1
| 154.198
| 41.3844
| -0.53392
| 3
| 1
| 16
| 65.41
|
ON1CCCS(=O)(=O)N=C1
|
O=S1(=O)CCCN(O)C=N1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CCCNC=N1
| 164.186
| 35.3883
| -0.5606
| 4
| 1
| 18
| 69.97
|
CC1=CC(Cl)=CC=C1C#N
|
Cc1cc(Cl)ccc1C#N
| false
|
CCC1CCC(C)CC1C
|
c1ccccc1
| 151.596
| 40.904
| 2.5201
| 1
| 0
| 16
| 23.79
|
OC1=CC=C(Cl)C2=C1CC2
|
Oc1ccc(Cl)c2c1CC2
| false
|
CC1CCC(C)C2CCC12
|
c1ccc2c(c1)CC2
| 154.596
| 40.5248
| 2.1442
| 1
| 1
| 17
| 20.23
|
CC(OS(C)(=O)=O)C(C)=C
|
C=C(C)C(C)OS(C)(=O)=O
| false
|
CC(C)C(C)CC(C)(C)C
| 164.226
| 40.2048
| 0.9272
| 3
| 0
| 22
| 43.37
|
|
ClC1=C(CC#C)ONC1=O
|
C#CCc1o[nH]c(=O)c1Cl
| false
|
CCCC1CCC(C)C1C
|
O=c1cco[nH]1
| 157.556
| 36.8757
| 0.797
| 2
| 1
| 14
| 46
|
CS(=O)(=O)N1NC=CC1=O
|
CS(=O)(=O)n1[nH]ccc1=O
| false
|
CC1CCCC1C(C)(C)C
|
O=c1cc[nH][nH]1
| 162.17
| 35.2945
| -1.0159
| 4
| 1
| 16
| 71.93
|
CC(C)C(=O)NC(=S)NN
|
CC(C)C(=O)NC(=S)NN
| true
|
CCC(C)CC(C)C(C)C
| 161.23
| 42.9018
| -0.4932
| 3
| 3
| 21
| 67.15
|
|
CC1N=C(N)C(O)S1(=O)=O
|
CC1N=C(N)C(O)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
O=S1(=O)CC=NC1
| 164.186
| 36.011
| -1.5636
| 5
| 2
| 18
| 92.75
|
OS(=O)(=O)C1C2COCC12
|
O=S(=O)(O)C1C2COCC21
| false
|
CC(C)(C)C1C2CCCC21
|
C1OCC2CC12
| 164.182
| 33.1356
| -0.481
| 3
| 1
| 18
| 63.6
|
NCC1CC=CN1C(N)=S
|
NCC1CC=CN1C(N)=S
| true
|
CCC1CCCC1C(C)C
|
C1=CNCC1
| 157.242
| 45.2238
| -0.2233
| 2
| 2
| 21
| 55.28
|
CC1=NC=NC2=C1N=CS2
|
Cc1ncnc2scnc12
| false
|
CC1CCCC2CCCC12
|
c1ncc2ncsc2n1
| 151.194
| 39.947
| 1.39472
| 4
| 0
| 15
| 38.67
|
CC#CC1=CC(=O)N(O)S1
|
CC#Cc1cc(=O)n(O)s1
| false
|
CCCC1CC(C)C(C)C1
|
O=c1ccs[nH]1
| 155.178
| 38.3155
| 0.5185
| 4
| 1
| 15
| 42.23
|
CCC1OS(=O)(=O)C1C=C
|
C=CC1C(CC)OS1(=O)=O
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCO1
| 162.21
| 38.0688
| 0.6796
| 3
| 0
| 20
| 43.37
|
C=C1CN(CC#N)C(=S)N1
|
C=C1CN(CC#N)C(=S)N1
| true
|
CCCC1CC(C)CC1C
|
C=C1CNC(=S)N1
| 153.21
| 42.0597
| 0.21378
| 2
| 1
| 17
| 39.06
|
CCON1C=C(O)C(Cl)=C1
|
CCOn1cc(O)c(Cl)c1
| false
|
CCCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 161.588
| 38.2278
| 1.2956
| 3
| 1
| 18
| 34.39
|
NCC1=CC2=C(O1)C=CS2
|
NCc1cc2sccc2o1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sccc2o1
| 153.206
| 41.9824
| 1.953
| 3
| 1
| 17
| 39.16
|
CNC1=C(O)C(O)=C(C)S1
|
CNc1sc(C)c(O)c1O
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 159.21
| 41.9323
| 1.50942
| 4
| 3
| 19
| 52.49
|
CN1N=C(C)C(Cl)=C1CO
|
Cc1nn(C)c(CO)c1Cl
| false
|
CCC1C(C)CC(C)C1C
|
c1cn[nH]c1
| 160.604
| 38.8778
| 0.87422
| 3
| 1
| 19
| 38.05
|
CC=NNS(=O)(=O)CC#C
|
C#CCS(=O)(=O)NN=CC
| false
|
CCCCC(C)(C)CCC
| 160.198
| 39.9215
| -0.4553
| 3
| 1
| 18
| 58.53
|
|
OC1CC2CCN2S1(=O)=O
|
O=S1(=O)C(O)CC2CCN21
| false
|
CC1CC2CCC2C1(C)C
|
O=S1(=O)CCC2CCN21
| 163.198
| 34.6546
| -0.8874
| 3
| 1
| 19
| 57.61
|
OCC=CNS(=O)(=O)C=C
|
C=CS(=O)(=O)NC=CCO
| false
|
CCCCCC(C)(C)CC
| 163.198
| 38.4783
| -0.4447
| 3
| 2
| 19
| 66.4
|
|
NCCOC1=C(Cl)C=CS1
|
NCCOc1sccc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 177.656
| 43.8784
| 1.739
| 3
| 1
| 18
| 35.25
|
CCCCC(=N)NC(N)=S
|
CCCCC(=N)NC(N)=S
| true
|
CCCCC(C)CC(C)C
| 159.258
| 47.1728
| 0.98707
| 2
| 3
| 23
| 61.9
|
|
O=S1(=O)C=CNCC1C#C
|
C#CC1CNC=CS1(=O)=O
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CNCC1
| 157.194
| 38.6835
| -0.5226
| 3
| 1
| 17
| 46.17
|
CC1=C(C)C(=NS1)C1CO1
|
Cc1snc(C2CO2)c1C
| false
|
CC1CCC(C2CC2)C1C
|
c1cc(C2CO2)ns1
| 155.222
| 40.281
| 1.83124
| 3
| 0
| 19
| 25.42
|
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