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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=O)CC1=NC=C(O)S1
|
CC(=O)Cc1ncc(O)s1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 157.194
| 38.1638
| 0.9802
| 4
| 1
| 17
| 50.19
|
CC1=CCC2CS(=O)(=O)N12
|
CC1=CCC2CS(=O)(=O)N12
| true
|
CC1CCC2CC(C)(C)C12
|
O=S1(=O)CC2CC=CN21
| 159.21
| 37.7878
| 0.3079
| 2
| 0
| 19
| 37.38
|
O=C1OC2=C(S1)C1NC1C2
|
O=c1oc2c(s1)C1NC1C2
| false
|
CC1CC2CC3CC3C2C1
|
O=c1oc2c(s1)C1NC1C2
| 155.178
| 36.2237
| 0.2703
| 4
| 1
| 15
| 52.15
|
CCOC1=NC=C(S1)C#C
|
C#Cc1cnc(OCC)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 153.206
| 41.218
| 1.5231
| 3
| 0
| 17
| 22.12
|
NC(=S)NC1=CC(=C)C=C1
|
C=C1C=CC(NC(N)=S)=C1
| false
|
CC(C)CC1CCC(C)C1
|
C=C1C=CC=C1
| 152.222
| 46.2841
| 0.8295
| 1
| 2
| 18
| 38.05
|
CC(=C)S(=O)(=O)CC(N)=N
|
C=C(C)S(=O)(=O)CC(=N)N
| false
|
CC(C)CC(C)(C)C(C)C
| 162.214
| 40.5149
| -0.12923
| 3
| 2
| 20
| 84.01
|
|
CCC1=NSN=C1C(N)=O
|
CCc1nsnc1C(N)=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsn1
| 157.198
| 37.8049
| 0.1994
| 4
| 1
| 17
| 68.87
|
C1OC2C1NC1=C2SN=C1
|
c1nsc2c1NC1COC21
| false
|
C1CC2CC3CCC3C2C1
|
c1nsc2c1NC1COC21
| 154.194
| 38.2177
| 1.0085
| 4
| 1
| 16
| 34.15
|
CC1=CN(C(N)=S)C(=O)N1
|
Cc1cn(C(N)=S)c(=O)[nH]1
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1[nH]cc[nH]1
| 157.198
| 41.9731
| -0.42348
| 3
| 2
| 17
| 63.81
|
ClC1=CN=NC(OC=C)=C1
|
C=COc1cc(Cl)cnn1
| false
|
CCCC1CCCC(C)C1
|
c1ccnnc1
| 156.572
| 37.867
| 1.6523
| 3
| 0
| 15
| 35.01
|
C1OC=CC1C1=CN=NS1
|
C1=CC(c2cnns2)CO1
| false
|
C1CCC(C2CCCC2)C1
|
C1=CC(c2cnns2)CO1
| 154.194
| 37.742
| 1.1656
| 4
| 0
| 16
| 35.01
|
CS(=O)(=O)C#CCC(N)=N
|
CS(=O)(=O)C#CCC(=N)N
| false
|
CC(C)CCCC(C)(C)C
| 160.198
| 39.1509
| -0.68203
| 3
| 2
| 18
| 84.01
|
|
CC(=C)N(N=C)S(N)(=O)=O
|
C=NN(C(=C)C)S(N)(=O)=O
| false
|
CCC(C(C)C)C(C)(C)C
| 163.202
| 39.3092
| -0.3589
| 3
| 1
| 19
| 75.76
|
|
CN1CC2(C)CC1S2(=O)=O
|
CN1CC2(C)CC1S2(=O)=O
| true
|
CC1CC2(C)CC1C2(C)C
|
O=S1(=O)C2CNC1C2
| 161.226
| 38.3598
| -0.1649
| 3
| 0
| 21
| 37.38
|
CS(=O)(=O)CCOCC#C
|
C#CCOCCS(C)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 162.21
| 39.3628
| -0.3192
| 3
| 0
| 20
| 43.37
|
|
OC1=CSC2=C1CON=C2
|
Oc1csc2c1CON=C2
| false
|
CC1CCC2CCCCC12
|
C1=NOCc2ccsc21
| 155.178
| 38.3668
| 1.3178
| 4
| 1
| 15
| 41.82
|
CC(=O)COCS(C)(=O)=O
|
CC(=O)COCS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 166.198
| 36.3438
| -0.4059
| 4
| 0
| 20
| 60.44
|
|
N#CC(C#N)C1=CC=NS1
|
N#CC(C#N)c1ccns1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 149.178
| 36.081
| 1.27386
| 4
| 0
| 13
| 60.47
|
CC#CC1C=NOS1(=O)=O
|
CC#CC1C=NOS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=NO1
| 159.166
| 35.7348
| -0.2759
| 4
| 0
| 15
| 55.73
|
NC(C1CC1)C1=CSC=N1
|
NC(c1cscn1)C1CC1
| false
|
CC(C1CCCC1)C1CC1
|
c1nc(CC2CC2)cs1
| 154.238
| 41.7664
| 1.5529
| 3
| 1
| 20
| 38.91
|
S=C1N2CC2CC2CCN12
|
S=C1N2CCC2CC2CN12
| false
|
CC1C2CCC2CC2CC21
|
S=C1N2CCC2CC2CN12
| 154.238
| 42.82
| 0.4335
| 1
| 0
| 20
| 6.25
|
CCNC1=C(N)OC=C1Cl
|
CCNc1c(Cl)coc1N
| false
|
CCCC1C(C)CCC1C
|
c1ccoc1
| 160.604
| 42.2941
| 1.947
| 3
| 2
| 19
| 51.19
|
CC1=C(SN=N1)C(=O)C#C
|
C#CC(=O)c1snnc1C
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 152.178
| 37.8095
| 0.66242
| 4
| 0
| 14
| 42.85
|
CC1=CN2CC(=O)N=C2S1
|
CC1=CN2CC(=O)N=C2S1
| true
|
CC1CC2CC(C)CC2C1
|
O=C1CN2C=CSC2=N1
| 154.194
| 40.496
| 0.7927
| 3
| 0
| 16
| 32.67
|
CC(=C)C(=C)C1=NSC=C1
|
C=C(C)C(=C)c1ccsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 151.234
| 45.962
| 2.7324
| 2
| 0
| 19
| 12.89
|
OCC1=CC(Cl)=C(N1)C#N
|
N#Cc1[nH]c(CO)cc1Cl
| false
|
CCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 156.572
| 36.4405
| 1.03208
| 2
| 2
| 15
| 59.81
|
CNC(=S)N1C=CCN=C1
|
CNC(=S)N1C=CCN=C1
| true
|
CCC(C)C1CCCCC1
|
C1=CNC=NC1
| 155.226
| 45.9957
| 0.3483
| 2
| 1
| 19
| 27.63
|
N=C1N2CC2C2=C1N=CS2
|
N=C1c2ncsc2C2CN12
| false
|
CC1C2CCCC2C2CC12
|
N=C1c2ncsc2C2CN12
| 151.194
| 38.3897
| 0.83877
| 3
| 1
| 15
| 39.75
|
CC1=CC(=NN=C)N(O)S1
|
C=NN=c1cc(C)sn1O
| false
|
CCCC1CC(C)CC1C
|
N=c1ccs[nH]1
| 157.198
| 39.3425
| 0.61162
| 5
| 1
| 17
| 49.88
|
C1CC2=C(SN=C2)C=NO1
|
C1=NOCCc2cnsc21
| false
|
C1CCC2CCCC2CC1
|
C1=NOCCc2cnsc21
| 154.194
| 39.364
| 1.0497
| 4
| 0
| 16
| 34.48
|
N=CN1C2CCC1S2(=O)=O
|
N=CN1C2CCC1S2(=O)=O
| true
|
CCC1C2CCC1C2(C)C
|
O=S1(=O)C2CCC1N2
| 160.198
| 36.3525
| -0.23013
| 3
| 1
| 18
| 61.23
|
ClC1=C(SN=C1)C1CCN1
|
Clc1cnsc1C1CCN1
| false
|
CC1CCCC1C1CCC1
|
c1cc(C2CCN2)sn1
| 174.656
| 42.4847
| 1.8309
| 3
| 1
| 17
| 24.92
|
NC(=N)C(=O)C1=NC=CS1
|
N=C(N)C(=O)c1nccs1
| false
|
CC(C)C(C)C1CCCC1
|
c1cscn1
| 155.182
| 38.3586
| 0.26177
| 4
| 2
| 15
| 79.83
|
CC(O)C(C)C1=NSN=N1
|
CC(O)C(C)c1nnsn1
| false
|
CC(C)C(C)C1CCCC1
|
c1nnsn1
| 159.214
| 37.7998
| 0.4174
| 5
| 1
| 19
| 58.9
|
CC1NC(=S)NN=CC1=O
|
CC1NC(=S)NN=CC1=O
| true
|
CC1CCCC(C)C(C)C1
|
O=C1C=NNC(=S)NC1
| 157.198
| 41.8304
| -0.5925
| 3
| 2
| 17
| 53.49
|
CC(=NNC(N)=S)C1CO1
|
CC(=NNC(N)=S)C1CO1
| true
|
CC(C)CCC(C)C1CC1
|
C1CO1
| 159.214
| 42.7701
| -0.4057
| 3
| 2
| 19
| 62.94
|
CC(C)CC#CS(C)(=O)=O
|
CC(C)CC#CS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 160.238
| 42.0748
| 1.038
| 2
| 0
| 22
| 34.14
|
|
NCC1=CC=C(O)C(Cl)=C1
|
NCc1ccc(O)c(Cl)c1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccccc1
| 157.6
| 41.0082
| 1.5043
| 2
| 2
| 18
| 46.25
|
CC(=C)C1=C(N)C=C(C)S1
|
C=C(C)c1sc(C)cc1N
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 153.25
| 48.1764
| 2.67182
| 2
| 1
| 21
| 26.02
|
CCOCC1=C(C)C=NS1
|
CCOCc1sncc1C
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 157.238
| 42.181
| 1.98802
| 3
| 0
| 21
| 22.12
|
NN1CC(NC1=S)=CC=C
|
C=CC=C1CN(N)C(=S)N1
| false
|
CCCC1CC(C)C(C)C1
|
C=C1CNC(=S)N1
| 155.226
| 44.9071
| 0.1201
| 2
| 2
| 19
| 41.29
|
CCOC1=CC(CN)=NS1
|
CCOc1cc(CN)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 158.226
| 41.1744
| 1.0005
| 4
| 1
| 20
| 48.14
|
CC(=N)NC1=CC=C(N)S1
|
CC(=N)Nc1ccc(N)s1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 155.226
| 45.7548
| 1.73937
| 3
| 3
| 19
| 61.9
|
CC1C2ON=CC2S1(=O)=O
|
CC1C2ON=CC2S1(=O)=O
| true
|
CC1C2CCCC2C1(C)C
|
O=S1(=O)CC2ON=CC21
| 161.182
| 35.5348
| -0.4435
| 4
| 0
| 17
| 55.73
|
CC1NN=C2SN(C)C=C12
|
CC1NN=C2SN(C)C=C21
| false
|
CC1CC2CCC(C)C2C1
|
C1=C2CNN=C2SN1
| 155.226
| 43.4697
| 0.7691
| 4
| 1
| 19
| 27.63
|
CC1(COC1)N(N)C(N)=S
|
CC1(N(N)C(N)=S)COC1
| false
|
CC(C)C(C)C1(C)CCC1
|
C1COC1
| 161.23
| 42.0358
| -0.8054
| 3
| 2
| 21
| 64.51
|
NC1=NN=C(S1)C(=C)C=O
|
C=C(C=O)c1nnc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1nncs1
| 155.182
| 39.4194
| 0.3324
| 5
| 1
| 15
| 68.87
|
CC(N)C1CONS1(=O)=O
|
CC(N)C1CONS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CCON1
| 166.202
| 35.4449
| -1.4332
| 4
| 2
| 20
| 81.42
|
CC1=C(C)C(=C)S(=O)(=O)N1
|
C=C1C(C)=C(C)NS1(=O)=O
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1C=CNS1(=O)=O
| 159.21
| 39.5695
| 0.727
| 2
| 1
| 19
| 46.17
|
CN=CN(C=O)S(C)(=O)=O
|
CN=CN(C=O)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 164.186
| 37.1628
| -0.9375
| 4
| 0
| 18
| 66.81
|
|
O=CN1CCS(=O)(=O)C=C1
|
O=CN1C=CS(=O)(=O)CC1
| false
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)C=CNCC1
| 161.182
| 35.6968
| -0.6556
| 3
| 0
| 17
| 54.45
|
O=CC1CCCNS1(=O)=O
|
O=CC1CCCNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCCCN1
| 163.198
| 36.0085
| -0.7329
| 3
| 1
| 19
| 63.24
|
CC(C)(O)C1CNS1(=O)=O
|
CC(C)(O)C1CNS1(=O)=O
| true
|
CC(C)(C)C1CCC1(C)C
|
O=S1(=O)CCN1
| 165.214
| 37.0083
| -0.9411
| 3
| 2
| 21
| 66.4
|
CCCON1CCS1(=O)=O
|
CCCON1CCS1(=O)=O
| true
|
CCCCC1CCC1(C)C
|
O=S1(=O)CCN1
| 165.214
| 36.7358
| -0.0266
| 3
| 0
| 21
| 46.61
|
ON1CC2=CSC=C2C1=O
|
O=C1c2cscc2CN1O
| false
|
CC1CC2CCCC2C1C
|
O=C1NCc2cscc21
| 155.178
| 35.979
| 1.0931
| 3
| 1
| 15
| 40.54
|
O=CC1=CSC2=NN=CN12
|
O=Cc1csc2nncn12
| false
|
CCC1CCC2CCCC12
|
c1cn2cnnc2s1
| 153.166
| 36.2515
| 0.6033
| 5
| 0
| 13
| 47.26
|
CN(C)C1=CN(O)C(=N)S1
|
CN(C)c1cn(O)c(=N)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
N=c1[nH]ccs1
| 159.214
| 39.6752
| 0.33237
| 5
| 2
| 19
| 52.25
|
CC1=CC2(C)CN2S1(=O)=O
|
CC1=CC2(C)CN2S1(=O)=O
| true
|
CC1CC2(C)CC2C1(C)C
|
O=S1(=O)C=CC2CN21
| 159.21
| 37.7878
| 0.3079
| 2
| 0
| 19
| 37.15
|
CN1CC=CC(O)S1(=O)=O
|
CN1CC=CC(O)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
O=S1(=O)CC=CCN1
| 163.198
| 36.6966
| -0.8638
| 3
| 1
| 19
| 57.61
|
CCC1CS(=O)(=O)C1NC
|
CCC1CS(=O)(=O)C1NC
| true
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCC1
| 163.242
| 40.4155
| -0.0135
| 3
| 1
| 23
| 46.17
|
CCNC=NC1=CSC=C1
|
CCNC=Nc1ccsc1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 154.238
| 46.1477
| 2.0174
| 2
| 1
| 20
| 24.39
|
CN(C)CC1=NC=C(C)S1
|
Cc1cnc(CN(C)C)s1
| false
|
CC(C)CC1CCC(C)C1
|
c1cscn1
| 156.254
| 44.242
| 1.51312
| 3
| 0
| 22
| 16.13
|
S=C1NOCC2=CCCN12
|
S=C1NOCC2=CCCN12
| true
|
CC1CCCC2CCCC12
|
S=C1NOCC2=CCCN12
| 156.21
| 41.0917
| 0.3957
| 2
| 1
| 18
| 24.5
|
CCCS(=O)(=O)CNC=O
|
CCCS(=O)(=O)CNC=O
| true
|
CCCCC(C)(C)CCC
| 165.214
| 38.1445
| -0.4853
| 3
| 1
| 21
| 63.24
|
|
O=CC(C#C)C1=CSC=C1
|
C#CC(C=O)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 150.202
| 41.957
| 1.6638
| 2
| 0
| 16
| 17.07
|
CC1=NN=C(CCC=O)S1
|
Cc1nnc(CCC=O)s1
| false
|
CCCCC1CCC(C)C1
|
c1nncs1
| 156.21
| 39.031
| 0.97802
| 4
| 0
| 18
| 42.85
|
ON1CC=CN=CNC1=S
|
ON1CC=CN=CNC1=S
| true
|
CC1CCCCCCC1C
|
S=C1NC=NC=CCN1
| 157.198
| 41.8582
| 0.1077
| 3
| 2
| 17
| 47.86
|
COC(C)CC1=NC=CS1
|
COC(C)Cc1nccs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 157.238
| 42.289
| 1.7205
| 3
| 0
| 21
| 22.12
|
CC(=CNN)C1=CSC=C1
|
CC(=CNN)c1ccsc1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 154.238
| 45.2931
| 1.5722
| 3
| 2
| 20
| 38.05
|
N#CC1=C2C=NNC2=NS1
|
N#Cc1snc2[nH]ncc12
| false
|
CCC1CCC2CCCC12
|
c1n[nH]c2nscc12
| 150.166
| 36.4807
| 0.89108
| 4
| 1
| 12
| 65.36
|
COC1=NC2=C(CCN2)S1
|
COc1nc2c(s1)CCN2
| false
|
CCC1CC2CCCC2C1
|
c1nc2c(s1)CCN2
| 156.21
| 40.8597
| 1.1197
| 4
| 1
| 18
| 34.15
|
CN1CC(C1)OS(C)(=O)=O
|
CN1CC(OS(C)(=O)=O)C1
| false
|
CC1CC(CC(C)(C)C)C1
|
C1CNC1
| 165.214
| 37.2138
| -0.7234
| 4
| 0
| 21
| 46.61
|
CN1CCOS(=O)(=O)N1C
|
CN1CCOS(=O)(=O)N1C
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)NNCCO1
| 166.202
| 35.2648
| -0.96
| 4
| 0
| 20
| 49.85
|
CN1CC1S(=O)(=O)NC=O
|
CN1CC1S(=O)(=O)NC=O
| true
|
CCCC(C)(C)C1CC1C
|
C1CN1
| 164.186
| 34.5375
| -1.6663
| 4
| 1
| 18
| 66.25
|
C=CC1=C(NC(=O)S1)C#N
|
C=Cc1sc(=O)[nH]c1C#N
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 152.178
| 39.7457
| 0.95108
| 3
| 1
| 14
| 56.65
|
CCNC1COCS1(=O)=O
|
CCNC1COCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCOC1
| 165.214
| 37.2035
| -0.6755
| 4
| 1
| 21
| 55.4
|
CCN=C1SC(C)=NN1O
|
CCN=c1sc(C)nn1O
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]ncs1
| 159.214
| 38.1295
| 0.41092
| 5
| 1
| 19
| 50.41
|
COC1=C(C)C(Cl)=C(O)N1
|
COc1[nH]c(O)c(Cl)c1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 161.588
| 38.7565
| 1.69072
| 2
| 2
| 18
| 45.25
|
CN1C=NCC(=C)S1(=O)=O
|
C=C1CN=CN(C)S1(=O)=O
| false
|
CC1CCCC(C)C1(C)C
|
C=C1CN=CNS1(=O)=O
| 160.198
| 39.1818
| -0.1964
| 3
| 0
| 18
| 49.74
|
CCC(=C)S(=O)(=O)NN=C
|
C=NNS(=O)(=O)C(=C)CC
| false
|
CCCC(C)(C)C(C)CC
| 162.214
| 41.0355
| 0.4451
| 3
| 1
| 20
| 58.53
|
|
CCNS(=O)(=O)N(N)C=C
|
C=CN(N)S(=O)(=O)NCC
| false
|
CCCC(C)(C)C(C)CC
| 165.218
| 38.8199
| -0.8401
| 3
| 2
| 21
| 75.43
|
|
CNC1=CC=CC(Cl)=C1Cl
|
CNc1cccc(Cl)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccccc1
| 176.046
| 46.0087
| 3.0351
| 1
| 1
| 17
| 12.03
|
NC1=C(C=NO)C(Cl)=CN1
|
Nc1[nH]cc(Cl)c1C=NO
| false
|
CCCC1C(C)CCC1C
|
c1cc[nH]c1
| 159.576
| 39.5956
| 1.0584
| 3
| 3
| 16
| 74.4
|
CC(=CC=C)C1=CC=NS1
|
C=CC=C(C)c1ccns1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 151.234
| 45.962
| 2.7324
| 2
| 0
| 19
| 12.89
|
O=S1(=O)CCN2C=NN=C12
|
O=S1(=O)CCn2cnnc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)CCn2cnnc21
| 159.17
| 32.0748
| -0.9346
| 5
| 0
| 15
| 64.85
|
CCCOC1=CNC(=O)S1
|
CCCOc1c[nH]c(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 159.21
| 40.7257
| 1.2252
| 3
| 1
| 19
| 42.09
|
C=C1OC=CS(=O)(=O)C=C1
|
C=C1C=CS(=O)(=O)C=CO1
| false
|
CC1CCCC(C)(C)CC1
|
C=C1C=CS(=O)(=O)C=CO1
| 158.178
| 37.4248
| 0.93
| 3
| 0
| 16
| 43.37
|
CC(N)=C(CO)S(C)(=O)=O
|
CC(N)=C(CO)S(C)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 165.214
| 38.817
| -0.7865
| 4
| 2
| 21
| 80.39
|
|
ON1C(=S)NC2CCC=C12
|
ON1C(=S)NC2CCC=C21
| false
|
CC1CC2CCCC2C1C
|
S=C1NC2=CCCC2N1
| 156.21
| 40.4642
| 0.612
| 2
| 2
| 18
| 35.5
|
OC=C1COC2=CSC=C12
|
OC=C1COc2cscc21
| false
|
CCC1CCC2CCCC12
|
C=C1COc2cscc21
| 154.19
| 40.4198
| 2.0394
| 3
| 1
| 16
| 29.46
|
CCCC(O)CS(C)(=O)=O
|
CCCC(O)CS(C)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 166.242
| 40.6256
| 0.192
| 3
| 1
| 24
| 54.37
|
|
NN=CC(O)C1=CSC=C1
|
NN=CC(O)c1ccsc1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 156.21
| 41.9582
| 0.726
| 4
| 2
| 18
| 58.61
|
CCCC1=CC=C(S1)C=C
|
C=Cc1ccc(CCC)s1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 152.262
| 48.405
| 3.3436
| 1
| 0
| 22
| 0
|
CCN1C(C)=NCS1(=O)=O
|
CCN1C(C)=NCS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)CN=CN1
| 162.214
| 39.2758
| 0.0276
| 3
| 0
| 20
| 49.74
|
CCC1(N)C=COS1(=O)=O
|
CCC1(N)C=COS1(=O)=O
| true
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CC=CO1
| 163.198
| 36.3542
| -0.0749
| 4
| 1
| 19
| 69.39
|
NC1=C(N)C(CC=C)=CS1
|
C=CCc1csc(N)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 154.238
| 47.0448
| 1.641
| 3
| 2
| 20
| 52.04
|
CC1NC2(CC2)CS1(=O)=O
|
CC1NC2(CC2)CS1(=O)=O
| true
|
CC1CC2(CC2)CC1(C)C
|
O=S1(=O)CNC2(CC2)C1
| 161.226
| 38.3495
| -0.117
| 3
| 1
| 21
| 46.17
|
COC1=CC(Cl)=CN1C=O
|
COc1cc(Cl)cn1C=O
| false
|
CCC1CC(C)CC1CC
|
c1cc[nH]c1
| 159.572
| 38.1425
| 1.1884
| 3
| 0
| 16
| 31.23
|
CC(=O)COC1=NSC=C1
|
CC(=O)COc1ccsn1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 157.194
| 38.29
| 1.1109
| 4
| 0
| 17
| 39.19
|
CS(=O)(=O)CC(=O)C=CN
|
CS(=O)(=O)CC(=O)C=CN
| true
|
CCCC(C)CC(C)(C)C
| 163.198
| 38.0452
| -0.9275
| 4
| 1
| 19
| 77.23
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.