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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)C1CC1(O)C=C
|
C=CC1(O)CC1S(N)(=O)=O
| false
|
CCC1(C)CC1C(C)(C)C
|
C1CC1
| 163.198
| 36.659
| -1.0357
| 3
| 2
| 19
| 80.39
|
CC=C(C)C1=C(Cl)C=CO1
|
CC=C(C)c1occc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1ccoc1
| 156.612
| 43.043
| 3.3562
| 1
| 0
| 19
| 13.14
|
CC1=CC(Cl)=C(CN)N1O
|
Cc1cc(Cl)c(CN)n1O
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 160.604
| 39.2549
| 1.14592
| 3
| 2
| 19
| 51.18
|
O=C1NC2=C(OC=CC2)S1
|
O=c1[nH]c2c(s1)OC=CC2
| false
|
CC1CC2CCCCC2C1
|
O=c1[nH]c2c(s1)OC=CC2
| 155.178
| 38.4117
| 0.885
| 3
| 1
| 15
| 42.09
|
NC1=C(C=C)C=C(S1)C=C
|
C=Cc1cc(C=C)c(N)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 151.234
| 48.9134
| 2.6163
| 2
| 1
| 19
| 26.02
|
CNC1=C(Cl)C(OC)=CN1
|
CNc1[nH]cc(OC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cc[nH]c1
| 160.604
| 41.9014
| 1.7184
| 2
| 2
| 19
| 37.05
|
CNC(C)C1=CSC(N)=C1
|
CNC(C)c1csc(N)c1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 156.254
| 46.2061
| 1.6107
| 3
| 2
| 22
| 38.05
|
CN1C2CC2CONC1=S
|
CN1C(=S)NOCC2CC21
| false
|
CC1CCCC2CC2C1C
|
S=C1NOCC2CC2N1
| 158.226
| 41.3437
| 0.1264
| 2
| 1
| 20
| 24.5
|
CCN1SC(CN)=CC1=N
|
CCn1sc(CN)cc1=N
| false
|
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 157.242
| 41.7291
| 0.50767
| 4
| 2
| 21
| 54.8
|
CC1C(C=C)C2=CSC=C12
|
C=CC1c2cscc2C1C
| false
|
CCC1C(C)C2CCCC12
|
c1scc2c1CC2
| 150.246
| 45.672
| 3.1348
| 1
| 0
| 20
| 0
|
CC#CCN(N)S(C)(=O)=O
|
CC#CCN(N)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 162.214
| 39.1872
| -0.855
| 3
| 1
| 20
| 63.4
|
|
CCC(=C)OC1=CC=NS1
|
C=C(CC)Oc1ccns1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 155.222
| 42.173
| 2.4456
| 3
| 0
| 19
| 22.12
|
CNC1CC(C)=CS1(=O)=O
|
CNC1CC(C)=CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)C=CCC1
| 161.226
| 40.1415
| 0.2542
| 3
| 1
| 21
| 46.17
|
CC(C)C1=C(O)C(Cl)=CS1
|
CC(C)c1scc(Cl)c1O
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 176.668
| 45.0828
| 3.2305
| 2
| 1
| 19
| 20.23
|
NC(=S)NCC1(O)CCC1
|
NC(=S)NCC1(O)CCC1
| true
|
CC(C)CCC1(C)CCC1
|
C1CCC1
| 160.242
| 43.5889
| -0.2654
| 2
| 3
| 22
| 58.28
|
CC1OC2=CC(Cl)=CN=C12
|
CC1Oc2cc(Cl)cnc21
| false
|
CC1CCC2C(C)CC2C1
|
c1cnc2c(c1)OC2
| 155.584
| 38.29
| 2.1884
| 2
| 0
| 16
| 22.12
|
CC(C=O)C=CS(N)(=O)=O
|
CC(C=O)C=CS(N)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 163.198
| 37.4752
| -0.3764
| 3
| 1
| 19
| 77.23
|
|
NS(=O)(=O)CC(=C)CC#C
|
C#CCC(=C)CS(N)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 159.21
| 40.5642
| -0.1456
| 2
| 1
| 19
| 60.16
|
|
CC(=C)C(O)S(=O)(=O)C=O
|
C=C(C)C(O)S(=O)(=O)C=O
| false
|
CCC(C)(C)C(C)C(C)C
| 164.182
| 36.4911
| -0.5141
| 4
| 1
| 18
| 71.44
|
|
CC1=NNCS(=O)(=O)OC1
|
CC1=NNCS(=O)(=O)OC1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CNN=CCO1
| 164.186
| 35.9835
| -0.7306
| 5
| 1
| 18
| 67.76
|
CS(=O)(=O)C1CNCC1=O
|
CS(=O)(=O)C1CNCC1=O
| true
|
CC1CCCC1C(C)(C)C
|
O=C1CCNC1
| 163.198
| 36.5085
| -1.4281
| 4
| 1
| 19
| 63.24
|
O=S1(=O)CC=C2CON=C12
|
O=S1(=O)CC=C2CON=C21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CC=C2CON=C21
| 159.166
| 35.2568
| -0.3151
| 4
| 0
| 15
| 55.73
|
CNC(=O)NCS(C)(=O)=O
|
CNC(=O)NCS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 166.202
| 37.3022
| -1.0825
| 3
| 2
| 20
| 75.27
|
|
CC(=O)C1=CCS(=O)(=O)N1
|
CC(=O)C1=CCS(=O)(=O)N1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CC=CN1
| 161.182
| 35.6865
| -0.6077
| 3
| 1
| 17
| 63.24
|
NN=C1NC(CCO)=CS1
|
NN=c1[nH]c(CCO)cs1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 159.214
| 39.2099
| -0.6146
| 4
| 3
| 19
| 74.4
|
CCCC1(O)CCS1(=O)=O
|
CCCC1(O)CCS1(=O)=O
| true
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCC1
| 164.226
| 38.2616
| 0.2936
| 3
| 1
| 22
| 54.37
|
CN1N=C(C)C(Cl)=C1C#N
|
Cc1nn(C)c(C#N)c1Cl
| false
|
CCC1C(C)CC(C)C1C
|
c1cn[nH]c1
| 155.588
| 37.67
| 1.2536
| 3
| 0
| 16
| 41.61
|
CC1=C(C)NC(=S)NOC1
|
CC1=C(C)NC(=S)NOC1
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NC=CCON1
| 158.226
| 43.1954
| 0.6896
| 2
| 2
| 20
| 33.29
|
C=CN1CCN(N=C)C1=S
|
C=CN1CCN(N=C)C1=S
| true
|
CCC1CCC(CC)C1C
|
S=C1NCCN1
| 155.226
| 45.756
| 0.648
| 2
| 0
| 19
| 18.84
|
CCN=C1SN(O)C(C)=N1
|
CCN=c1nc(C)n(O)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1nc[nH]s1
| 159.214
| 38.1295
| 0.41092
| 5
| 1
| 19
| 50.41
|
CC1C2CC(C=C2)S1(=O)=O
|
CC1C2C=CC(C2)S1(=O)=O
| false
|
CC1C2CCC(C2)C1(C)C
|
O=S1(=O)CC2C=CC1C2
| 158.222
| 39.4168
| 0.748
| 2
| 0
| 20
| 34.14
|
CC1=NC=C(C=O)C=C1Cl
|
Cc1ncc(C=O)cc1Cl
| false
|
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 155.584
| 39.3715
| 1.85592
| 2
| 0
| 16
| 29.96
|
C=C1CNS(=O)(=O)NC1=N
|
C=C1CNS(=O)(=O)NC1=N
| true
|
CC1CCC(C)(C)CC1C
|
C=C1CNS(=O)(=O)NC1=N
| 161.186
| 36.9249
| -1.04253
| 3
| 3
| 17
| 82.05
|
OCC(=C)S(=O)(=O)N1CC1
|
C=C(CO)S(=O)(=O)N1CC1
| false
|
CCC(C)C(C)(C)C1CC1
|
C1CN1
| 163.198
| 36.7186
| -0.8622
| 3
| 1
| 19
| 57.38
|
CC=C(C=C)C1=NN=NS1
|
C=CC(=CC)c1nnns1
| false
|
CCC(CC)C1CCCC1
|
c1nnns1
| 153.21
| 41.552
| 1.5224
| 4
| 0
| 17
| 38.67
|
CC1=C2C(=O)N(N)C2=CS1
|
Cc1scc2c1C(=O)N2N
| false
|
CC1CCC2C(C)C(C)C12
|
O=C1Nc2cscc21
| 154.194
| 40.0529
| 0.89042
| 3
| 1
| 16
| 46.33
|
CCC1=C(N)C(=CS1)C#C
|
C#Cc1csc(CC)c1N
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 151.234
| 46.0444
| 1.874
| 2
| 1
| 19
| 26.02
|
CN1C2CC1CS(=O)(=O)C2
|
CN1C2CC1CS(=O)(=O)C2
| true
|
CC1C2CC1CC(C)(C)C2
|
O=S1(=O)CC2CC(C1)N2
| 161.226
| 38.6098
| -0.5125
| 3
| 0
| 21
| 37.38
|
CN1SN=C(CCO)C1=N
|
Cn1snc(CCO)c1=N
| false
|
CCCC1CCC(C)C1C
|
N=c1cns[nH]1
| 159.214
| 37.7295
| -0.50413
| 5
| 2
| 19
| 61.9
|
CCOC1=CSC(=N1)C#N
|
CCOc1csc(C#N)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 154.194
| 37.998
| 1.41348
| 4
| 0
| 16
| 45.91
|
C=C(C=O)C1=CC(=O)NS1
|
C=C(C=O)c1cc(=O)[nH]s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1ccs[nH]1
| 155.178
| 40.0377
| 0.6485
| 3
| 1
| 15
| 49.93
|
CC(O)C1=C(Cl)C=C(N)O1
|
CC(O)c1oc(N)cc1Cl
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccoc1
| 161.588
| 38.7642
| 1.5685
| 3
| 2
| 18
| 59.39
|
O=S1(=O)CNCCC=NN1
|
O=S1(=O)CNCCC=NN1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)CNCCC=NN1
| 163.202
| 38.0342
| -1.1576
| 4
| 2
| 19
| 70.56
|
CN1SC(=CC1=O)C1CC1
|
Cn1sc(C2CC2)cc1=O
| false
|
CC1CC(C2CC2)CC1C
|
O=c1cc(C2CC2)s[nH]1
| 155.222
| 41.535
| 1.3242
| 3
| 0
| 19
| 22
|
NN1C=C(SC1=O)C1CN1
|
Nn1cc(C2CN2)sc1=O
| false
|
CC1CC(C2CC2)CC1C
|
O=c1[nH]cc(C2CN2)s1
| 157.198
| 39.4731
| -0.7321
| 5
| 2
| 17
| 69.96
|
CC1CC(O1)C1=CN=NS1
|
CC1CC(c2cnns2)O1
| false
|
CC1CC(C2CCCC2)C1
|
c1nnsc1C1CCO1
| 156.21
| 37.814
| 1.388
| 4
| 0
| 18
| 35.01
|
CC1(O)COC2=NSC=C12
|
CC1(O)COc2nscc21
| false
|
CC1(C)CCC2CCCC21
|
c1snc2c1CCO2
| 157.194
| 37.1798
| 0.743
| 4
| 1
| 17
| 42.35
|
CN=CN(C)S(=O)(=O)CO
|
CN=CN(C)S(=O)(=O)CO
| true
|
CCCC(C)C(C)(C)CC
| 166.202
| 38.1846
| -1.1441
| 4
| 1
| 20
| 69.97
|
|
NN1C=CC2=C1SC(=O)N2
|
Nn1ccc2[nH]c(=O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2cc[nH]c2s1
| 155.182
| 40.5861
| 0.1049
| 4
| 2
| 15
| 63.81
|
CC1CC1OS(=O)(=O)C=O
|
CC1CC1OS(=O)(=O)C=O
| true
|
CCC(C)(C)CC1CC1C
|
C1CC1
| 164.182
| 34.3243
| -0.0686
| 4
| 0
| 18
| 60.44
|
CC1CS(=O)(=O)C1C(C)=C
|
C=C(C)C1C(C)CS1(=O)=O
| false
|
CC(C)C1C(C)CC1(C)C
|
O=S1(=O)CCC1
| 160.238
| 41.5528
| 0.9956
| 2
| 0
| 22
| 34.14
|
CCC1=C(O)C(CN)=NS1
|
CCc1snc(CN)c1O
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 158.226
| 41.0482
| 0.8698
| 4
| 2
| 20
| 59.14
|
CNNC(=S)N(C)CC#C
|
C#CCN(C)C(=S)NNC
| false
|
CCCC(C)C(C)CCC
| 157.242
| 46.2564
| -0.4397
| 2
| 2
| 21
| 27.3
|
|
CC1=C2C3CN(C3)C2=CS1
|
Cc1scc2c1C1CN2C1
| false
|
CC1CCC2C3CC(C3)C12
|
c1scc2c1C1CN2C1
| 151.234
| 44.01
| 1.97372
| 2
| 0
| 19
| 3.24
|
ClC1=CC=CC2=C1SC=C2
|
Clc1cccc2ccsc12
| false
|
CC1CCCC2CCCC12
|
c1ccc2sccc2c1
| 168.648
| 46.835
| 3.5547
| 1
| 0
| 15
| 0
|
O=C1NSC2=C1OCCC2
|
O=c1[nH]sc2c1OCCC2
| false
|
CC1CCC2CCCCC12
|
O=c1[nH]sc2c1OCCC2
| 157.194
| 38.7557
| 0.7614
| 3
| 1
| 17
| 42.09
|
CC1CC2=NSC=C2C1=O
|
CC1Cc2nscc2C1=O
| false
|
CC1CC2CCCC2C1C
|
O=C1CCc2nscc21
| 153.206
| 39.3125
| 1.518
| 3
| 0
| 17
| 29.96
|
NC1=NSC(OCC#C)=C1
|
C#CCOc1cc(N)ns1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 154.194
| 40.8544
| 0.7373
| 4
| 1
| 16
| 48.14
|
CN1CCC1C1=CC=NS1
|
CN1CCC1c1ccns1
| false
|
CC1CCC1C1CCCC1
|
c1cc(C2CCN2)sn1
| 154.238
| 42.102
| 1.5197
| 3
| 0
| 20
| 16.13
|
COC(=C)C1=C(N)N=CS1
|
C=C(OC)c1scnc1N
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 156.21
| 42.5694
| 1.3424
| 4
| 1
| 18
| 48.14
|
CCC(C)=CNS(N)(=O)=O
|
CCC(C)=CNS(N)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 164.23
| 40.2909
| 0.0933
| 2
| 2
| 22
| 72.19
|
|
CCCC1=C(Cl)C=C(O)N1
|
CCCc1[nH]c(O)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 159.616
| 41.4625
| 2.3262
| 1
| 2
| 20
| 36.02
|
C1C=COC1C1=NN=NS1
|
C1=COC(c2nnns2)C1
| false
|
C1CCC(C2CCCC2)C1
|
C1=COC(c2nnns2)C1
| 155.182
| 35.287
| 0.9082
| 5
| 0
| 15
| 47.9
|
CC(C)(CO)C1=NC=NS1
|
CC(C)(CO)c1ncns1
| false
|
CCC(C)(C)C1CCCC1
|
c1ncsn1
| 158.226
| 40.0208
| 0.808
| 4
| 1
| 20
| 46.01
|
CN1SC(N)=C(C#C)C1=O
|
C#Cc1c(N)sn(C)c1=O
| false
|
CCC1C(C)CC(C)C1C
|
O=c1ccs[nH]1
| 154.194
| 41.9074
| 0.0103
| 4
| 1
| 16
| 48.02
|
CNCS(=O)(=O)CC#CC
|
CC#CCS(=O)(=O)CNC
| false
|
CCCCC(C)(C)CCC
| 161.226
| 41.1635
| -0.3986
| 3
| 1
| 21
| 46.17
|
|
O=C1CS(=O)(=O)CNN=C1
|
O=C1C=NNCS(=O)(=O)C1
| false
|
CC1CCCCC(C)(C)C1
|
O=C1C=NNCS(=O)(=O)C1
| 162.17
| 35.2885
| -1.4832
| 5
| 1
| 16
| 75.6
|
CC1NCCC1S(C)(=O)=O
|
CC1NCCC1S(C)(=O)=O
| true
|
CC1CCCC1C(C)(C)C
|
C1CCNC1
| 163.242
| 40.7135
| -0.2186
| 3
| 1
| 23
| 46.17
|
CN(C)C1=NN(C)C=C1Cl
|
CN(C)c1nn(C)cc1Cl
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cn[nH]c1
| 159.62
| 42.545
| 1.1395
| 3
| 0
| 20
| 21.06
|
CCOC=CN(C)C(N)=S
|
CCOC=CN(C)C(N)=S
| true
|
CCCCCC(C)C(C)C
| 160.242
| 45.3144
| 0.6695
| 2
| 1
| 22
| 38.49
|
|
ON1C=CC2=C1NC(=N)S2
|
N=c1[nH]c2c(ccn2O)s1
| false
|
CC1CC2CCC(C)C2C1
|
N=c1[nH]c2[nH]ccc2s1
| 155.182
| 37.2049
| 0.74767
| 4
| 3
| 15
| 64.8
|
C=CC#CC1=CNC(=O)S1
|
C=CC#Cc1c[nH]c(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 151.19
| 42.0147
| 0.9739
| 2
| 1
| 15
| 32.86
|
ONC(=CO)C1=CC=CS1
|
OC=C(NO)c1cccs1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 157.194
| 39.847
| 1.5833
| 4
| 3
| 17
| 52.49
|
C#CC1CN1C1=CN=CS1
|
C#CC1CN1c1cncs1
| false
|
CCC1CC1C1CCCC1
|
c1ncc(N2CC2)s1
| 150.206
| 42.081
| 0.9649
| 3
| 0
| 16
| 15.9
|
O=S1(=O)CC2(CC2O1)C#N
|
N#CC12CC1OS(=O)(=O)C2
| false
|
CCC12CC1CC(C)(C)C2
|
O=S1(=O)CC2CC2O1
| 159.166
| 31.3228
| -0.37132
| 4
| 0
| 15
| 67.16
|
O=S1(=O)CCC11CCNC1
|
O=S1(=O)CCC12CCNC2
| false
|
CC1(C)CCC12CCCC2
|
O=S1(=O)CCC12CCNC2
| 161.226
| 38.6215
| -0.463
| 3
| 1
| 21
| 46.17
|
O=C1CC2CNC(=S)N2C1
|
O=C1CC2CNC(=S)N2C1
| true
|
CC1CC2CCC(C)C2C1
|
O=C1CC2CNC(=S)N2C1
| 156.21
| 40.7187
| -0.4821
| 2
| 1
| 18
| 32.34
|
C=C(C#C)C1=NSNC1=O
|
C#CC(=C)c1ns[nH]c1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1cns[nH]1
| 152.178
| 40.6017
| 0.4778
| 3
| 1
| 14
| 45.75
|
CC1=NC(=CS1)C#CC#C
|
C#CC#Cc1csc(C)n1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 147.202
| 42.562
| 1.43622
| 2
| 0
| 15
| 12.89
|
CC(O)(C=C)C1=CN=CS1
|
C=CC(C)(O)c1cncs1
| false
|
CCC(C)(C)C1CCCC1
|
c1cscn1
| 155.222
| 41.8818
| 1.5366
| 3
| 1
| 19
| 33.12
|
C#CCC1=C(N=CS1)C#N
|
C#CCc1scnc1C#N
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 148.19
| 39.366
| 1.19048
| 3
| 0
| 14
| 36.68
|
CCC(=C)C1=C(N)C=NS1
|
C=C(CC)c1sncc1N
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 154.238
| 45.8514
| 2.1485
| 3
| 1
| 20
| 38.91
|
COC(C1CC1)S(C)(=O)=O
|
COC(C1CC1)S(C)(=O)=O
| true
|
CCC(C1CC1)C(C)(C)C
|
C1CC1
| 164.226
| 38.3648
| 0.4135
| 3
| 0
| 22
| 43.37
|
COC(=O)CC1=CN=CS1
|
COC(=O)Cc1cncs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 157.194
| 37.834
| 0.8586
| 4
| 0
| 17
| 39.19
|
CC1=CCN=C2C=NSN12
|
CC1=CCN=C2C=NSN12
| true
|
CC1CCCC2CCCC12
|
C1=CN2SN=CC2=NC1
| 153.21
| 43.981
| 1.2519
| 4
| 0
| 17
| 27.96
|
O=S(=O)(C#N)N1NCC=C1
|
N#CS(=O)(=O)N1C=CCN1
| false
|
CCC(C)(C)C1CCCC1
|
C1=CNNC1
| 159.17
| 33.5145
| -0.86882
| 4
| 1
| 15
| 73.2
|
COC1=CCC2=NSN=C12
|
COC1=CCc2nsnc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2nsnc2C1
| 154.194
| 38.599
| 1.0815
| 4
| 0
| 16
| 35.01
|
CC12CN1NC(=S)N1CC21
|
CC12CN1NC(=S)N1CC12
| false
|
CC1CC2CC2(C)C2CC12
|
S=C1NN2CC2C2CN12
| 155.226
| 41.3387
| -0.452
| 2
| 1
| 19
| 18.05
|
CN1C=NCC2=CSC=C12
|
CN1C=NCc2cscc21
| false
|
CC1CCCC2CCCC12
|
C1=NCc2cscc2N1
| 152.222
| 44.918
| 1.7262
| 3
| 0
| 18
| 15.6
|
CCC1CNS(=O)(=O)C1O
|
CCC1CNS(=O)(=O)C1O
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCCN1
| 165.214
| 36.7103
| -0.736
| 3
| 2
| 21
| 66.4
|
CN1C=CC=C(Cl)C1=NN
|
Cn1cccc(Cl)c1=NN
| false
|
CCC1C(C)CCCC1C
|
N=c1cccc[nH]1
| 157.604
| 40.1734
| 0.4529
| 3
| 1
| 18
| 43.31
|
CC(C)=CC1=NC(N)=CS1
|
CC(C)=Cc1nc(N)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 154.238
| 45.8514
| 2.1485
| 3
| 1
| 20
| 38.91
|
O=C1CCN=C2C=CSN12
|
O=C1CCN=C2C=CSN12
| true
|
CC1CCCC2CCCC12
|
O=C1CCN=C2C=CSN12
| 154.194
| 40.496
| 0.7927
| 3
| 0
| 16
| 32.67
|
CN(C)C(=S)NOC1CC1
|
CN(C)C(=S)NOC1CC1
| true
|
CC(C)C(C)CCC1CC1
|
C1CC1
| 160.242
| 43.5277
| 0.5165
| 2
| 1
| 22
| 24.5
|
CCC=C1C=COS1(=O)=O
|
CCC=C1C=COS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1C=COS1(=O)=O
| 160.194
| 37.5188
| 1.154
| 3
| 0
| 18
| 43.37
|
CC1=NC(OCC=C)=NS1
|
C=CCOc1nsc(C)n1
| false
|
CCCCC1CCC(C)C1
|
c1ncsn1
| 156.21
| 40.338
| 1.41132
| 4
| 0
| 18
| 35.01
|
CC=CN1SC=C(Cl)C1=O
|
CC=Cn1scc(Cl)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 175.64
| 44.593
| 2.0538
| 3
| 0
| 16
| 22
|
NCC1=CC(Cl)=CNC1=O
|
NCc1cc(Cl)c[nH]c1=O
| false
|
CCC1CC(C)CCC1C
|
O=c1cccc[nH]1
| 158.588
| 39.9641
| 0.487
| 2
| 2
| 17
| 58.88
|
CC1=C(Cl)C=C(O1)C=NO
|
Cc1oc(C=NO)cc1Cl
| false
|
CCCC1CC(C)C(C)C1
|
c1ccoc1
| 159.572
| 37.8355
| 2.04952
| 3
| 1
| 16
| 45.73
|
C1NNC=NC2=CSC=C12
|
C1=Nc2cscc2CNN1
| false
|
C1CCC2CCCC2CC1
|
C1=Nc2cscc2CNN1
| 153.21
| 42.4464
| 1.0157
| 4
| 2
| 17
| 36.42
|
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