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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC12CN1C(=S)NC2
|
CNCC12CNC(=S)N1C2
| false
|
CCCC12CCC(C)C1C2
|
S=C1NCC2CN12
| 157.242
| 43.9644
| -0.8517
| 2
| 2
| 21
| 27.07
|
CN=CNC1=NOC=C1Cl
|
CN=CNc1nocc1Cl
| false
|
CCCCC1CCCC1C
|
c1cnoc1
| 159.576
| 39.5517
| 1.398
| 3
| 1
| 16
| 50.42
|
CCOC1=C(NC)SC=C1
|
CCOc1ccsc1NC
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 157.238
| 45.0347
| 2.1885
| 3
| 1
| 21
| 21.26
|
CC1=CC(Cl)=C(CC#C)S1
|
C#CCc1sc(C)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 170.664
| 46.603
| 2.88562
| 1
| 0
| 17
| 0
|
OC1=C2COC2=C(S1)C=C
|
C=Cc1sc(O)c2c1OC2
| false
|
CCC1CC(C)C2CCC12
|
c1scc2c1CO2
| 154.19
| 40.4068
| 1.9891
| 3
| 1
| 16
| 29.46
|
C=C1C(=O)CC(=O)S1(=O)=O
|
C=C1C(=O)CC(=O)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
C=C1C(=O)CC(=O)S1(=O)=O
| 160.15
| 32.6908
| -0.5857
| 4
| 0
| 14
| 68.28
|
CC1OS(=O)(=O)C(CO)=C1
|
CC1C=C(CO)S(=O)(=O)O1
| false
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)C=CCO1
| 164.182
| 34.6356
| -0.3889
| 4
| 1
| 18
| 63.6
|
OCCCNC1=CN=NS1
|
OCCCNc1cnns1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 159.214
| 40.1015
| 0.3324
| 5
| 2
| 19
| 58.04
|
C=C1CCOC2=NSN=C12
|
C=C1CCOc2nsnc21
| false
|
CC1CCCC2CCCC12
|
C=C1CCOc2nsnc21
| 154.194
| 39.055
| 1.3338
| 4
| 0
| 16
| 35.01
|
N=C1CCC2=NSC=C2N1
|
N=C1CCc2nscc2N1
| false
|
CC1CCC2CCCC2C1
|
N=C1CCc2nscc2N1
| 153.21
| 41.7844
| 1.47847
| 3
| 2
| 17
| 48.77
|
CC1=CSC(N)=C1CC#C
|
C#CCc1c(C)csc1N
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 151.234
| 46.0054
| 1.81442
| 2
| 1
| 19
| 26.02
|
CN1C(=O)NC2=NSC=C12
|
Cn1c(=O)[nH]c2nscc21
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]c2csnc2[nH]1
| 155.182
| 39.2117
| 0.3231
| 4
| 1
| 15
| 50.68
|
NS(=O)(=O)C1=CNN=CC1
|
NS(=O)(=O)C1=CNN=CC1
| true
|
CC(C)(C)C1CCCCC1
|
C1=CNN=CC1
| 161.186
| 37.4349
| -0.9046
| 4
| 2
| 17
| 84.55
|
N=C1SNC2=C1OCC=C2
|
N=c1s[nH]c2c1OCC=C2
| false
|
CC1CCC2CCCCC12
|
N=c1s[nH]c2c1OCC=C2
| 154.194
| 39.0534
| 0.96127
| 3
| 2
| 16
| 48.87
|
CC1OCC(=C1)S(O)(=O)=O
|
CC1C=C(S(=O)(=O)O)CO1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=CCOC1
| 164.182
| 35.0456
| 0.1768
| 3
| 1
| 18
| 63.6
|
CC1=C(O)C(CN)=C(O)S1
|
Cc1sc(O)c(CN)c1O
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 159.21
| 40.277
| 0.92642
| 4
| 3
| 19
| 66.48
|
NC(=S)NC1=CC=CC=C1
|
NC(=S)Nc1ccccc1
| false
|
CC(C)CC1CCCCC1
|
c1ccccc1
| 152.222
| 46.8501
| 1.3421
| 1
| 2
| 18
| 38.05
|
C=CC1=CC(=N)N(S1)C=O
|
C=Cc1cc(=N)n(C=O)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 154.194
| 40.4032
| 0.71037
| 4
| 1
| 16
| 45.85
|
CNS(=O)(=O)C1C(N)C1O
|
CNS(=O)(=O)C1C(N)C1O
| true
|
CCC(C)(C)C1C(C)C1C
|
C1CC1
| 166.202
| 35.7497
| -2.394
| 4
| 3
| 20
| 92.42
|
N=CNC(=S)NC=CC#C
|
C#CC=CNC(=S)NC=N
| false
|
CCCCCC(C)CCC
| 153.21
| 45.6261
| 0.20447
| 2
| 3
| 17
| 47.91
|
|
ON1C=NC2=C1C(Cl)=CN2
|
On1cnc2[nH]cc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
c1nc2[nH]ccc2[nH]1
| 157.56
| 36.2782
| 1.2551
| 3
| 2
| 14
| 53.84
|
CN(C)C1C=COS1(=O)=O
|
CN(C)C1C=COS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CC=CO1
| 163.198
| 36.6198
| -0.2522
| 4
| 0
| 19
| 46.61
|
O=C1CN2CS(=O)(=O)CC12
|
O=C1CN2CS(=O)(=O)CC12
| true
|
CC1CC2CC(C)(C)CC12
|
O=C1CN2CS(=O)(=O)CC12
| 161.182
| 34.1548
| -1.3744
| 4
| 0
| 17
| 54.45
|
CC(O)C1=CC(NN)=NS1
|
CC(O)c1cc(NN)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 159.214
| 40.5579
| 0.482
| 5
| 3
| 19
| 71.17
|
O=S1(=O)OCC1C#CC#N
|
N#CC#CC1COS1(=O)=O
| false
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCO1
| 157.15
| 32.0488
| -0.75802
| 4
| 0
| 13
| 67.16
|
C#CC1=CSC2=C1NC=C2
|
C#Cc1csc2cc[nH]c12
| false
|
CCC1CCC2CCCC12
|
c1cc2sccc2[nH]1
| 147.202
| 44.1107
| 2.2107
| 1
| 1
| 15
| 15.79
|
CN(N=C)C1=CC(Cl)=CS1
|
C=NN(C)c1cc(Cl)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 174.656
| 47.281
| 2.4533
| 3
| 0
| 17
| 15.6
|
CCCOC1=C(Cl)C=CO1
|
CCCOc1occc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccoc1
| 160.6
| 39.504
| 2.7218
| 2
| 0
| 19
| 22.37
|
CCN1SC(=NO)C(C)=N1
|
CCn1nc(C)c(=NO)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1cn[nH]s1
| 159.214
| 37.8645
| 0.56282
| 5
| 1
| 19
| 50.41
|
NC1=CN=CC(C#N)=C1Cl
|
N#Cc1cncc(N)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 153.572
| 38.3744
| 1.18888
| 3
| 1
| 14
| 62.7
|
COC1=NC=C(S1)C(C)N
|
COc1ncc(C(C)N)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 158.226
| 41.2684
| 1.1714
| 4
| 1
| 20
| 48.14
|
C=CS(=O)(=O)CCC1CN1
|
C=CS(=O)(=O)CCC1CN1
| true
|
CCC(C)(C)CCC1CC1
|
C1CN1
| 161.226
| 40.3915
| -0.0934
| 3
| 1
| 21
| 56.08
|
O=S1(=O)CC=NOC2CC12
|
O=S1(=O)CC=NOC2CC21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)CC=NOC2CC21
| 161.182
| 35.5568
| -0.4419
| 4
| 0
| 17
| 55.73
|
O=S1(=O)NCC11CN=CN1
|
O=S1(=O)NCC12CN=CN2
| false
|
CC1(C)CCC12CCCC2
|
O=S1(=O)NCC12CN=CN2
| 161.186
| 36.1482
| -1.7528
| 4
| 2
| 17
| 70.56
|
CNC(=S)N(C)C=CCO
|
CNC(=S)N(C)C=CCO
| true
|
CCCCC(C)C(C)CC
| 160.242
| 45.6465
| -0.0715
| 2
| 2
| 22
| 35.5
|
|
N#CC1=C(SC=C1)N1CC1
|
N#Cc1ccsc1N1CC1
| false
|
CCC1CCCC1C1CC1
|
c1csc(N2CC2)c1
| 150.206
| 41.247
| 1.43978
| 3
| 0
| 16
| 26.8
|
NN=C1OCC2=C1SN=C2
|
NN=C1OCc2cnsc21
| false
|
CCC1CCC2CCCC12
|
N=C1OCc2cnsc21
| 155.182
| 37.6274
| 0.2936
| 5
| 1
| 15
| 60.5
|
COC(C)OC1=CC=CS1
|
COC(C)Oc1cccs1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 158.222
| 41.418
| 2.1193
| 3
| 0
| 20
| 18.46
|
NN1SC=CC1=NCC#C
|
C#CCN=c1ccsn1N
| false
|
CCCCC1CCCC1C
|
N=c1ccs[nH]1
| 153.21
| 41.7224
| -0.2027
| 4
| 1
| 17
| 43.31
|
COCC1CCS(=O)(=O)N1
|
COCC1CCS(=O)(=O)N1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CCCN1
| 165.214
| 37.2035
| -0.6755
| 3
| 1
| 21
| 55.4
|
CC1C(C)(CO)NS1(=O)=O
|
CC1C(C)(CO)NS1(=O)=O
| true
|
CCC1(C)CC(C)(C)C1C
|
O=S1(=O)CCN1
| 165.214
| 37.0083
| -0.9411
| 3
| 2
| 21
| 66.4
|
CC(C1CO1)C1=NSC=C1
|
CC(c1ccsn1)C1CO1
| false
|
CC(C1CCCC1)C1CC1
|
c1cc(CC2CO2)ns1
| 155.222
| 40.269
| 1.6454
| 3
| 0
| 19
| 25.42
|
O=COCS(=O)(=O)C1CC1
|
O=COCS(=O)(=O)C1CC1
| true
|
CCCCC(C)(C)C1CC1
|
C1CC1
| 164.182
| 33.9578
| -0.3059
| 4
| 0
| 18
| 60.44
|
CCC1=COS(=O)(=O)C1=O
|
CCC1=COS(=O)(=O)C1=O
| true
|
CCC1CCC(C)(C)C1C
|
O=C1C=COS1(=O)=O
| 162.166
| 33.3858
| 0.1669
| 4
| 0
| 16
| 60.44
|
NC1=CSC(=N1)C(O)C=C
|
C=CC(O)c1nc(N)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 156.21
| 41.6832
| 0.9447
| 4
| 2
| 18
| 59.14
|
COC1=C(N)N=C(CN)S1
|
COc1sc(CN)nc1N
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 159.214
| 40.9698
| 0.1926
| 5
| 2
| 19
| 74.16
|
O=CN1N=NC2=CSC=C12
|
O=Cn1nnc2cscc21
| false
|
CCC1CCC2CCCC12
|
c1scc2[nH]nnc12
| 153.166
| 37.5535
| 0.5311
| 5
| 0
| 13
| 47.78
|
CNCCCCNC(N)=S
|
CNCCCCNC(N)=S
| true
|
CCCCCCCC(C)C
| 161.274
| 47.9488
| -0.1808
| 2
| 3
| 25
| 50.08
|
|
CC(C#C)N(O)C(=S)NN
|
C#CC(C)N(O)C(=S)NN
| false
|
CCC(C)C(C)C(C)CC
| 159.214
| 41.8416
| -0.5525
| 3
| 3
| 19
| 61.52
|
|
COS(=O)(=O)N1CC1CN
|
COS(=O)(=O)N1CC1CN
| true
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 166.202
| 35.4772
| -1.4795
| 4
| 1
| 20
| 72.4
|
CCC1=CC=CC(Cl)=C1O
|
CCc1cccc(Cl)c1O
| false
|
CCC1CCCC(C)C1C
|
c1ccccc1
| 156.612
| 42.4948
| 2.608
| 1
| 1
| 19
| 20.23
|
CCC1=CC(Cl)=C(C)C=N1
|
CCc1cc(Cl)c(C)cn1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 155.628
| 43.362
| 2.60582
| 1
| 0
| 20
| 12.89
|
OCC1=CN2SC=CC2=C1
|
OCc1cc2ccsn2c1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ccsn2c1
| 153.206
| 41.1968
| 1.4931
| 3
| 1
| 17
| 24.64
|
CC1=CC(Cl)=CC=CC1=N
|
Cc1cc(Cl)cccc1=N
| false
|
CC1CCCC(C)C(C)C1
|
N=c1cccccc1
| 153.612
| 42.0437
| 2.12789
| 1
| 1
| 18
| 23.85
|
NS(=O)(=O)C(=C)C(O)C#C
|
C#CC(O)C(=C)S(N)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 161.182
| 37.087
| -1.2173
| 3
| 2
| 17
| 80.39
|
|
C=CNS(=O)(=O)C(=C)C#C
|
C#CC(=C)S(=O)(=O)NC=C
| false
|
CCCC(C)(C)C(C)CC
| 157.194
| 40.2255
| 0.1962
| 2
| 1
| 17
| 46.17
|
|
NC1=C2SC=C(O)N2C=N1
|
Nc1ncn2c(O)csc12
| false
|
CC1CCC2C(C)CCC12
|
c1cn2cncc2s1
| 155.182
| 39.1462
| 0.6836
| 5
| 2
| 15
| 63.55
|
NS(=O)(=O)CC1CC1C=C
|
C=CC1CC1CS(N)(=O)=O
| false
|
CCC1CC1CC(C)(C)C
|
C1CC1
| 161.226
| 39.7682
| 0.097
| 2
| 1
| 21
| 60.16
|
COCC(O)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(O)COC
| false
|
CCCC(C)C(C)(C)CC
| 166.198
| 36.9996
| -0.4905
| 4
| 1
| 20
| 63.6
|
|
CNC1=CC(=CS1)C(C)=C
|
C=C(C)c1csc(NC)c1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 153.25
| 48.5737
| 2.8229
| 2
| 1
| 21
| 12.03
|
OC1=C(SC=N1)C1CCN1
|
Oc1ncsc1C1CCN1
| false
|
CC1CCCC1C1CCC1
|
c1ncc(C2CCN2)s1
| 156.21
| 39.1395
| 0.8831
| 4
| 2
| 18
| 45.15
|
CCS(=O)(=O)C(O)C1CN1
|
CCS(=O)(=O)C(O)C1CN1
| true
|
CCC(C)(C)C(C)C1CC1
|
C1CN1
| 165.214
| 37.2583
| -1.2887
| 4
| 2
| 21
| 76.31
|
CC1OC2=NSN=C2C=C1
|
CC1C=Cc2nsnc2O1
| false
|
CC1CCC2CCCC2C1
|
C1=Cc2nsnc2OC1
| 154.194
| 39.033
| 1.3322
| 4
| 0
| 16
| 35.01
|
ON1CC=CC=CS1(=O)=O
|
O=S1(=O)C=CC=CCN1O
| false
|
CC1CCCCCC1(C)C
|
O=S1(=O)C=CC=CCN1
| 161.182
| 35.6923
| 0.0909
| 3
| 1
| 17
| 57.61
|
O=S1(=O)CC2OC2C2CN12
|
O=S1(=O)CC2OC2C2CN21
| false
|
CC1(C)CC2CC2C2CC21
|
O=S1(=O)CC2OC2C2CN21
| 161.182
| 32.9418
| -1.2186
| 3
| 0
| 17
| 49.68
|
N=C1NCC2=C(O1)SC=C2
|
N=C1NCc2ccsc2O1
| false
|
CC1CCC2CCCC2C1
|
N=C1NCc2ccsc2O1
| 154.194
| 39.5134
| 1.16487
| 3
| 2
| 16
| 45.11
|
NC1=C(O)SC(=N1)C1CC1
|
Nc1nc(C2CC2)sc1O
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CC2)n1
| 156.21
| 40.1662
| 1.3083
| 4
| 2
| 18
| 59.14
|
O=S1(=O)COC2=CNC=C12
|
O=S1(=O)COc2c[nH]cc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)COc2c[nH]cc21
| 159.166
| 33.4735
| 0.1383
| 3
| 1
| 15
| 59.16
|
CCC(C=C)C1=NSN=N1
|
C=CC(CC)c1nnsn1
| false
|
CCC(CC)C1CCCC1
|
c1nnsn1
| 155.226
| 40.933
| 1.6127
| 4
| 0
| 19
| 38.67
|
CC1CC(NC(N)=S)C1O
|
CC1CC(NC(N)=S)C1O
| true
|
CC(C)CC1CC(C)C1C
|
C1CCC1
| 160.242
| 43.4969
| -0.4111
| 2
| 3
| 22
| 58.28
|
NC1CC1NC1=CSC=N1
|
NC1CC1Nc1cscn1
| false
|
CC1CC1CC1CCCC1
|
c1nc(NC2CC2)cs1
| 155.226
| 42.1171
| 0.6546
| 4
| 2
| 19
| 50.94
|
CC1=C(SC=C1C#N)C=C
|
C=Cc1scc(C#N)c1C
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 149.218
| 43.862
| 2.5712
| 2
| 0
| 17
| 23.79
|
CC(C)(C)CCS(N)(=O)=O
|
CC(C)(C)CCS(N)(=O)=O
| true
|
CC(C)(C)CCC(C)(C)C
| 165.258
| 42.0462
| 0.7111
| 2
| 1
| 25
| 60.16
|
|
CC1CCN=CN1C(N)=S
|
CC1CCN=CN1C(N)=S
| true
|
CC(C)C1CCCCC1C
|
C1=NCCCN1
| 157.242
| 46.0624
| 0.3525
| 2
| 1
| 21
| 41.62
|
C=C1OC2=C(SC=N2)N=C1
|
C=C1C=Nc2scnc2O1
| false
|
CC1CCC2CCCC2C1
|
C=C1C=Nc2scnc2O1
| 152.178
| 40.034
| 1.7515
| 4
| 0
| 14
| 34.48
|
ClC1=C2C3CC(C3)N2N=C1
|
Clc1cnn2c1C1CC2C1
| false
|
CC1CCC2C3CC(C3)C12
|
c1cc2n(n1)C1CC2C1
| 154.6
| 38.249
| 1.9686
| 2
| 0
| 17
| 17.82
|
NC1=NC=C(S1)C(=O)C#C
|
C#CC(=O)c1cnc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 152.178
| 39.6899
| 0.5412
| 4
| 1
| 14
| 55.98
|
CC1=NSC=C1C#CCO
|
Cc1nscc1C#CCO
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 153.206
| 40.8148
| 0.79532
| 3
| 1
| 17
| 33.12
|
O=CCCOC1=NC=CS1
|
O=CCCOc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 157.194
| 38.29
| 1.1109
| 4
| 0
| 17
| 39.19
|
CC1=CC=C(Cl)C=C1CN
|
Cc1ccc(Cl)cc1CN
| false
|
CCC1CC(C)CCC1C
|
c1ccccc1
| 155.628
| 44.0804
| 2.10712
| 1
| 1
| 20
| 26.02
|
CC(C)N(C)C1=NSC=N1
|
CC(C)N(C)c1ncsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1ncsn1
| 157.242
| 43.448
| 1.3827
| 4
| 0
| 21
| 29.02
|
NS(=O)(=O)CC1CCC1O
|
NS(=O)(=O)CC1CCC1O
| true
|
CC1CCC1CC(C)(C)C
|
C1CCC1
| 165.214
| 36.705
| -0.9542
| 3
| 2
| 21
| 80.39
|
CN1C2CC1S(=O)(=O)C2=C
|
C=C1C2CC(N2C)S1(=O)=O
| false
|
CC1C2CC1C(C)(C)C2C
|
C=C1C2CC(N2)S1(=O)=O
| 159.21
| 38.0158
| -0.0413
| 3
| 0
| 19
| 37.38
|
CC1NC(=S)NC(C)C1=O
|
CC1NC(=S)NC(C)C1=O
| true
|
CC1CC(C)C(C)C(C)C1
|
O=C1CNC(=S)NC1
| 158.226
| 42.8004
| -0.1898
| 2
| 2
| 20
| 41.13
|
COC=CC1=NC=C(O)S1
|
COC=Cc1ncc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 157.194
| 39.8218
| 1.4658
| 4
| 1
| 17
| 42.35
|
N#CC1=COC2=C1SN=C2
|
N#Cc1coc2cnsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2sncc2o1
| 150.162
| 36.601
| 1.76098
| 4
| 0
| 12
| 49.82
|
COCC1C(C)CS1(=O)=O
|
COCC1C(C)CS1(=O)=O
| true
|
CCCC1C(C)CC1(C)C
|
O=S1(=O)CCC1
| 164.226
| 38.6148
| 0.0659
| 3
| 0
| 22
| 43.37
|
NC(=S)N(C=O)N1CCC1
|
NC(=S)N(C=O)N1CCC1
| true
|
CCC(C(C)C)C1CCC1
|
C1CNC1
| 159.214
| 40.8784
| -0.6909
| 3
| 1
| 19
| 49.57
|
CCC1=C(Cl)C(N)=C(N)N1
|
CCc1[nH]c(N)c(N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 159.62
| 44.0055
| 1.3949
| 2
| 3
| 20
| 67.83
|
CNN(C(N)=S)C(=C)OC
|
C=C(OC)N(NC)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 161.23
| 43.8331
| -0.216
| 3
| 2
| 21
| 50.52
|
|
O=C1CCCC2=CSN=C12
|
O=C1CCCc2csnc21
| false
|
CC1CCCC2CCCC12
|
O=C1CCCc2csnc21
| 153.206
| 39.3825
| 1.6621
| 3
| 0
| 17
| 29.96
|
NS(=O)(=O)C=CCC1CN1
|
NS(=O)(=O)C=CCC1CN1
| true
|
CC(C)(C)CCCC1CC1
|
C1CN1
| 162.214
| 38.6549
| -0.8495
| 3
| 2
| 20
| 82.1
|
NCC1CC2=C(N1)SC=C2
|
NCC1Cc2ccsc2N1
| false
|
CCC1CC2CCCC2C1
|
c1cc2c(s1)NCC2
| 154.238
| 44.4881
| 1.0434
| 3
| 2
| 20
| 38.05
|
CS(=O)(=O)OC=CCC=C
|
C=CCC=COS(C)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 162.21
| 39.8828
| 1.0524
| 3
| 0
| 20
| 43.37
|
|
CN1C=C2CS(=O)(=O)C2=C1
|
Cn1cc2c(c1)S(=O)(=O)C2
| false
|
CC1CC2CC(C)(C)C2C1
|
O=S1(=O)Cc2c[nH]cc21
| 157.194
| 36.3028
| 0.3124
| 3
| 0
| 17
| 39.07
|
CS(=O)(=O)CC(=C)C1CO1
|
C=C(CS(C)(=O)=O)C1CO1
| false
|
CC(CC(C)(C)C)C1CC1
|
C1CO1
| 162.21
| 38.5908
| -0.014
| 3
| 0
| 20
| 46.67
|
CN1SC=C(C)C1=NC=N
|
Cc1csn(C)c1=NC=N
| false
|
CCCC1C(C)CCC1C
|
N=c1ccs[nH]1
| 155.226
| 42.3737
| 0.90279
| 3
| 1
| 19
| 41.14
|
CC1=NCC2=C(Cl)C=NN12
|
CC1=NCc2c(Cl)cnn21
| false
|
CC1CCC2C(C)CCC12
|
C1=NCc2ccnn21
| 155.588
| 39.448
| 1.3166
| 3
| 0
| 16
| 30.18
|
OCC(C=O)C1=CSC=N1
|
O=CC(CO)c1cscn1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 157.194
| 38.0048
| 0.4179
| 4
| 1
| 17
| 50.19
|
ClC1=CN2C(=O)NNC2=C1
|
O=c1[nH][nH]c2cc(Cl)cn12
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH][nH]c2cccn12
| 157.56
| 37.3784
| 0.6091
| 2
| 2
| 14
| 53.06
|
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