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=CC2=CC(=N)SN2N1
|
Cc1cc2cc(=N)sn2[nH]1
| false
|
CC1CC2CC(C)CC2C1
|
N=c1cc2cc[nH]n2s1
| 153.21
| 40.2164
| 1.11679
| 3
| 2
| 17
| 44.05
|
C1C2OCC3=C(C=NS3)C12
|
c1nsc2c1C1CC1OC2
| false
|
C1CC2CCC3CC3C2C1
|
c1nsc2c1C1CC1OC2
| 153.206
| 38.049
| 1.5292
| 3
| 0
| 17
| 22.12
|
C=C1OCC2CS(=O)(=O)N12
|
C=C1OCC2CS(=O)(=O)N12
| true
|
CC1CCC2CC(C)(C)C12
|
C=C1OCC2CS(=O)(=O)N12
| 161.182
| 34.5058
| -0.4982
| 3
| 0
| 17
| 46.61
|
CN=C1NS(=O)(=O)C2NC12
|
CN=C1NS(=O)(=O)C2NC12
| true
|
CCC1CC(C)(C)C2CC12
|
N=C1NS(=O)(=O)C2NC12
| 161.186
| 36.1262
| -1.7544
| 4
| 2
| 17
| 80.47
|
NC1=C(SN=C1C=O)C#C
|
C#Cc1snc(C=O)c1N
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 152.178
| 39.8489
| 0.5191
| 4
| 1
| 14
| 55.98
|
CC(N)CN1CCNC1=S
|
CC(N)CN1CCNC1=S
| true
|
CC(C)CC1CCCC1C
|
S=C1NCCN1
| 159.258
| 45.8231
| -0.4763
| 2
| 2
| 23
| 41.29
|
CC(C)C(=C)C1=NSN=N1
|
C=C(c1nnsn1)C(C)C
| false
|
CC(C)C(C)C1CCCC1
|
c1nnsn1
| 155.226
| 41.576
| 1.6023
| 4
| 0
| 19
| 38.67
|
CN(C(N)=S)C(=C)CC=C
|
C=CCC(=C)N(C)C(N)=S
| false
|
CCCC(C)C(C)C(C)C
| 156.254
| 48.5024
| 1.2516
| 1
| 1
| 22
| 29.26
|
|
CC=CC(N)C1=NSN=C1
|
CC=CC(N)c1cnsn1
| false
|
CCCC(C)C1CCCC1
|
c1cnsn1
| 155.226
| 41.6514
| 1.114
| 4
| 1
| 19
| 51.8
|
O=CC1(CS(=O)(=O)C1)C#N
|
N#CC1(C=O)CS(=O)(=O)C1
| false
|
CCC1(CC)CC(C)(C)C1
|
O=S1(=O)CCC1
| 159.166
| 32.7638
| -0.87632
| 4
| 0
| 15
| 75
|
CC1CNN(C1)S(N)(=O)=O
|
CC1CNN(S(N)(=O)=O)C1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1CNNC1
| 165.218
| 36.9799
| -1.3538
| 3
| 2
| 21
| 75.43
|
NCC1COS(=O)(=O)C1N
|
NCC1COS(=O)(=O)C1N
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCCO1
| 166.202
| 35.3916
| -1.7939
| 5
| 2
| 20
| 95.41
|
CN1CC=CNS(=O)(=O)N1
|
CN1CC=CNS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)NC=CCNN1
| 163.202
| 36.9612
| -1.2155
| 3
| 2
| 19
| 61.44
|
CC(NC(=S)NN=C)C#N
|
C=NNC(=S)NC(C)C#N
| false
|
CCCC(C)CC(C)CC
| 156.214
| 43.4934
| -0.02182
| 3
| 2
| 18
| 60.21
|
|
CC1=C(N)C(Cl)=CC(=N)O1
|
Cc1oc(=N)cc(Cl)c1N
| false
|
CC1CC(C)C(C)C(C)C1
|
N=c1cccco1
| 158.588
| 38.7221
| 1.30309
| 3
| 2
| 17
| 63.01
|
CC=CC1=NSC(C)=C1N
|
CC=Cc1nsc(C)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 154.238
| 45.9714
| 2.06682
| 3
| 1
| 20
| 38.91
|
OC1(COC1)C1=CN=CS1
|
OC1(c2cncs2)COC1
| false
|
CC1(C2CCCC2)CCC1
|
c1ncc(C2COC2)s1
| 157.194
| 36.8298
| 0.3609
| 4
| 1
| 17
| 42.35
|
CNCCC1=CSN=C1N
|
CNCCc1csnc1N
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 157.242
| 44.1571
| 0.4872
| 4
| 2
| 21
| 50.94
|
NC(=S)N1CCCC(=O)N1
|
NC(=S)N1CCCC(=O)N1
| true
|
CC1CCCC(C(C)C)C1
|
O=C1CCCNN1
| 159.214
| 40.8681
| -0.643
| 2
| 2
| 19
| 58.36
|
CC=CN1CC(=C)NC1=S
|
C=C1CN(C=CC)C(=S)N1
| false
|
CCCC1CC(C)CC1C
|
C=C1CNC(=S)N1
| 154.238
| 46.3937
| 1.2238
| 1
| 1
| 20
| 15.27
|
NCC1=CC(Cl)=CC(=O)N1
|
NCc1cc(Cl)cc(=O)[nH]1
| false
|
CCC1CC(C)CC(C)C1
|
O=c1cccc[nH]1
| 158.588
| 39.9641
| 0.487
| 2
| 2
| 17
| 58.88
|
CC(=C)N1C=CSC1=NN
|
C=C(C)n1ccsc1=NN
| false
|
CCC1CCCC1C(C)C
|
N=c1[nH]ccs1
| 155.226
| 43.0634
| 0.8146
| 4
| 1
| 19
| 43.31
|
OC12CC1S(=O)(=O)C=CC2
|
O=S1(=O)C=CCC2(O)CC21
| false
|
CC1(C)CCCC2(C)CC12
|
O=S1(=O)C=CCC2CC21
| 160.194
| 36.0316
| -0.178
| 3
| 1
| 18
| 54.37
|
CON1C=CC(Cl)=C1OC
|
COc1c(Cl)ccn1OC
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 161.588
| 38.498
| 1.2085
| 3
| 0
| 18
| 23.39
|
CC(O)CC1=CC(Cl)=CO1
|
CC(O)Cc1cc(Cl)co1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccoc1
| 160.6
| 39.1028
| 1.8563
| 2
| 1
| 19
| 33.37
|
CCC(C)=COS(C)(=O)=O
|
CCC(C)=COS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 164.226
| 39.9768
| 1.2764
| 3
| 0
| 22
| 43.37
|
|
COC(=C)C1CN1C(N)=S
|
C=C(OC)C1CN1C(N)=S
| false
|
CCC(C)C1CC1C(C)C
|
C1CN1
| 158.226
| 43.4284
| 0.0743
| 2
| 1
| 20
| 38.26
|
CN1N=CC2CC2S1(=O)=O
|
CN1N=CC2CC2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
O=S1(=O)NN=CC2CC21
| 160.198
| 37.0698
| -0.3641
| 3
| 0
| 18
| 49.74
|
COCCC(C)S(N)(=O)=O
|
COCCC(C)S(N)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 167.23
| 39.0622
| -0.3001
| 3
| 1
| 23
| 69.39
|
|
CN1C=C(CC#C)SC1=N
|
C#CCc1cn(C)c(=N)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1[nH]ccs1
| 152.222
| 41.6817
| 0.74177
| 3
| 1
| 18
| 28.78
|
CNS(=O)(=O)NC(C)C#N
|
CNS(=O)(=O)NC(C)C#N
| true
|
CCC(C)CC(C)(C)CC
| 163.202
| 36.1902
| -1.04772
| 3
| 2
| 19
| 81.99
|
|
ClC1=CNC=C1C=CC#C
|
C#CC=Cc1c[nH]cc1Cl
| false
|
CCCCC1CCCC1C
|
c1cc[nH]c1
| 151.596
| 43.6697
| 2.3145
| 0
| 1
| 16
| 15.79
|
S=C1NNCC2C=CCN12
|
S=C1NNCC2C=CCN12
| true
|
CC1CCCC2CCCC12
|
S=C1NNCC2C=CCN12
| 155.226
| 43.3704
| -0.3805
| 2
| 2
| 19
| 27.3
|
C#CCC1=C(SC=N1)C#C
|
C#CCc1ncsc1C#C
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 147.202
| 42.586
| 1.3001
| 2
| 0
| 15
| 12.89
|
CCCCC1=NC=C(C)S1
|
CCCCc1ncc(C)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 155.266
| 45.463
| 2.79412
| 2
| 0
| 23
| 12.89
|
CC1=C2NC(=S)NC2=NC1
|
CC1=c2[nH]c(=S)[nH]c2=NC1
| false
|
CC1CC2CCC(C)C2C1
|
S=c1[nH]c2c([nH]1)=NCC=2
| 153.21
| 40.7074
| -0.12391
| 2
| 2
| 17
| 43.94
|
C1N=CNNC2=C1C=CS2
|
C1=NCc2ccsc2NN1
| false
|
C1CCC2CCCC2CC1
|
C1=NCc2ccsc2NN1
| 153.21
| 43.2734
| 1.2065
| 4
| 2
| 17
| 36.42
|
NCC1=CN2CCN=C2S1
|
NCC1=CN2CCN=C2S1
| true
|
CCC1CC2CCCC2C1
|
C1=CN2CCN=C2S1
| 155.226
| 43.7364
| 0.2049
| 4
| 1
| 19
| 41.62
|
NN=C1SN2CCOC2=C1
|
NN=c1cc2n(s1)CCO2
| false
|
CCC1CC2CCCC2C1
|
N=c1cc2n(s1)CCO2
| 157.198
| 37.5544
| -0.2836
| 5
| 1
| 17
| 52.54
|
O=CNC1=CS(=O)(=O)N=C1
|
O=CNC1=CS(=O)(=O)N=C1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=CC=N1
| 160.154
| 34.6945
| -1.012
| 3
| 1
| 14
| 75.6
|
CN=CN1C=C(Cl)C(C)=N1
|
CN=Cn1cc(Cl)c(C)n1
| false
|
CCCC1CC(C)C(C)C1
|
c1cn[nH]c1
| 157.604
| 41.788
| 1.35112
| 3
| 0
| 18
| 30.18
|
OC1=C(OC=C1Cl)N1CC1
|
Oc1c(Cl)coc1N1CC1
| false
|
CC1CCC(C2CC2)C1C
|
c1coc(N2CC2)c1
| 159.572
| 37.5958
| 1.4586
| 3
| 1
| 16
| 36.38
|
C=C1C=CN2SC(=O)N=C12
|
C=c1ccn2sc(=O)nc12
| false
|
CC1CC2CCC(C)C2C1
|
C=c1ccn2sc(=O)nc12
| 152.178
| 40.079
| -0.1148
| 4
| 0
| 14
| 34.37
|
CC1=CN(CCO)C(=O)S1
|
Cc1cn(CCO)c(=O)s1
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 159.21
| 40.4018
| 0.21052
| 4
| 1
| 19
| 42.23
|
CC1=NS(=O)(=O)C(=O)C1=C
|
C=C1C(=O)S(=O)(=O)N=C1C
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1C=NS(=O)(=O)C1=O
| 159.166
| 36.1758
| -0.1265
| 3
| 0
| 15
| 63.57
|
CC1CCC(N)=CS1(=O)=O
|
CC1CCC(N)=CS1(=O)=O
| true
|
CC1CCC(C)C(C)(C)C1
|
O=S1(=O)C=CCCC1
| 161.226
| 39.8862
| 0.3836
| 3
| 1
| 21
| 60.16
|
C=C1COC2=C1NC(=O)S2
|
C=C1COc2sc(=O)[nH]c21
| false
|
CC1CC2CCC(C)C2C1
|
C=C1COc2sc(=O)[nH]c21
| 155.178
| 39.4687
| 0.842
| 3
| 1
| 15
| 42.09
|
O=CC1=CC=CNC(=S)N1
|
O=CC1=CC=CNC(=S)N1
| true
|
CCC1CCCCC(C)C1
|
S=C1NC=CC=CN1
| 154.194
| 42.1564
| 0.0606
| 2
| 2
| 16
| 41.13
|
OC(C1CC1)C1=NSN=N1
|
OC(c1nnsn1)C1CC1
| false
|
CC(C1CCCC1)C1CC1
|
C1CC1Cc1nnsn1
| 157.198
| 35.3878
| 0.3765
| 5
| 1
| 17
| 58.9
|
CC1C(N)C1C1=NSC=C1
|
CC1C(N)C1c1ccsn1
| false
|
CC1C(C)C1C1CCCC1
|
c1cc(C2CC2)ns1
| 154.238
| 41.9944
| 1.2037
| 3
| 1
| 20
| 38.91
|
CN1CC=CN1C(=S)NO
|
CN1CC=CN1C(=S)NO
| true
|
CCC(C)C1CCCC1C
|
C1=CNNC1
| 159.214
| 41.1292
| -0.0738
| 3
| 2
| 19
| 38.74
|
C=CS(=O)(=O)C1=COC=C1
|
C=CS(=O)(=O)c1ccoc1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccoc1
| 158.178
| 36.0908
| 1.1968
| 3
| 0
| 16
| 47.28
|
CCC1=C(C)N(O)C(=N)S1
|
CCc1sc(=N)n(O)c1C
| false
|
CCC1CC(C)C(C)C1C
|
N=c1[nH]ccs1
| 158.226
| 39.4632
| 1.13719
| 4
| 2
| 20
| 49.01
|
CC(N)C1=NSC(C=C)=C1
|
C=Cc1cc(C(C)N)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 154.238
| 44.8074
| 1.8058
| 3
| 1
| 20
| 38.91
|
CNN1C=C(Cl)C(C)=C1C
|
CNn1cc(Cl)c(C)c1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 158.632
| 44.2007
| 1.93164
| 2
| 1
| 21
| 16.96
|
NCCOCC1=CC=CS1
|
NCCOCc1cccs1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 157.238
| 43.0294
| 1.2234
| 3
| 1
| 21
| 35.25
|
CNC1CCN(C)S1(=O)=O
|
CNC1CCN(C)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)CCCN1
| 164.23
| 39.0145
| -0.8028
| 3
| 1
| 22
| 49.41
|
ON1C=C(Cl)C(NC=N)=C1
|
N=CNc1cn(O)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 159.576
| 39.0329
| 1.39777
| 3
| 3
| 16
| 61.04
|
CC1OCOCCS1(=O)=O
|
CC1OCOCCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CCOCOC1
| 166.198
| 35.1528
| -0.2485
| 4
| 0
| 20
| 52.6
|
CC(=C)CC1=C(O)SC=C1
|
C=C(C)Cc1ccsc1O
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 154.234
| 44.5018
| 2.5723
| 2
| 1
| 20
| 20.23
|
CC(C)(C(N)=N)S(O)(=O)=O
|
CC(C)(C(=N)N)S(=O)(=O)O
| false
|
CC(C)C(C)(C)C(C)(C)C
| 166.202
| 37.5417
| -0.41123
| 3
| 3
| 20
| 104.24
|
|
CS(=O)(=O)CC1=CC=NO1
|
CS(=O)(=O)Cc1ccno1
| false
|
CC(C)(C)CC1CCCC1
|
c1cnoc1
| 161.182
| 35.0508
| 0.2192
| 4
| 0
| 17
| 60.17
|
C=CC(=N)N1N=CSC1=O
|
C=CC(=N)n1ncsc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1[nH]ncs1
| 155.182
| 39.6957
| 0.31617
| 5
| 1
| 15
| 58.74
|
CC1=C(CO)SC=C1C#N
|
Cc1c(C#N)csc1CO
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 153.206
| 39.6938
| 1.4205
| 3
| 1
| 17
| 44.02
|
NC1=C(Cl)C=CN1NC=O
|
Nc1c(Cl)ccn1NC=O
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 159.576
| 39.2791
| 0.4236
| 3
| 2
| 16
| 60.05
|
NN1C(C=C)C=CS1(=O)=O
|
C=CC1C=CS(=O)(=O)N1N
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)C=CCN1
| 160.198
| 38.0712
| -0.4262
| 3
| 1
| 18
| 63.4
|
CN=C1N(C)CCS1(=O)=O
|
CN=C1N(C)CCS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
N=C1NCCS1(=O)=O
| 162.214
| 39.7758
| -0.6676
| 3
| 0
| 20
| 49.74
|
C#CC1=C(C=NS1)N1CC1
|
C#Cc1sncc1N1CC1
| false
|
CCC1CCCC1C1CC1
|
c1nscc1N1CC1
| 150.206
| 42.262
| 0.9444
| 3
| 0
| 16
| 15.9
|
CCC1CN1C1=CSN=N1
|
CCC1CN1c1csnn1
| false
|
CCC1CC1C1CCCC1
|
c1snnc1N1CC1
| 155.226
| 41.334
| 1.1367
| 4
| 0
| 19
| 28.79
|
NCCC=CC1=CSC=C1
|
NCCC=Cc1ccsc1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 153.25
| 47.0244
| 2.1101
| 2
| 1
| 21
| 26.02
|
CNS(=O)(=O)C=CC(N)=O
|
CNS(=O)(=O)C=CC(N)=O
| true
|
CCC(C)(C)CCC(C)C
| 164.186
| 36.3139
| -1.4654
| 3
| 2
| 18
| 89.26
|
|
CNC1=C2SC=CC2=CN1
|
CNc1[nH]cc2ccsc12
| false
|
CCC1CCC2CCCC12
|
c1cc2c[nH]cc2s1
| 152.222
| 45.7224
| 2.2711
| 2
| 2
| 18
| 27.82
|
OCC(CO)C1=CC=CS1
|
OCC(CO)c1cccs1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 158.222
| 41.2316
| 0.8163
| 3
| 2
| 20
| 40.46
|
NC12CC1NS(=O)(=O)C2O
|
NC12CC1NS(=O)(=O)C2O
| true
|
CC1C(C)(C)CC2CC21C
|
O=S1(=O)CC2CC2N1
| 164.186
| 33.3857
| -2.2924
| 4
| 3
| 18
| 92.42
|
CC(C)N1C=CC(Cl)=C1C
|
Cc1c(Cl)ccn1C(C)C
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 157.644
| 44.564
| 3.03082
| 1
| 0
| 22
| 4.93
|
CC(=C)C1=NOC(C)=C1Cl
|
C=C(C)c1noc(C)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1cnoc1
| 157.6
| 40.958
| 2.66952
| 2
| 0
| 18
| 26.03
|
CC(=CC=C)C1=CN=NS1
|
C=CC=C(C)c1cnns1
| false
|
CCCC(C)C1CCCC1
|
c1csnn1
| 152.222
| 43.757
| 2.1274
| 3
| 0
| 18
| 25.78
|
CC1=CSC(C#N)=C1C=C
|
C=Cc1c(C)csc1C#N
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 149.218
| 43.862
| 2.5712
| 2
| 0
| 17
| 23.79
|
N#CCOCC1=CC=NS1
|
N#CCOCc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 154.194
| 37.383
| 1.18328
| 4
| 0
| 16
| 45.91
|
NC(=S)N1CCC(O1)C#C
|
C#CC1CCN(C(N)=S)O1
| false
|
CCC1CCC(C(C)C)C1
|
C1CNOC1
| 156.21
| 41.8144
| -0.1309
| 2
| 1
| 18
| 38.49
|
CNC(=S)NNCC(C)=O
|
CNC(=S)NNCC(C)=O
| true
|
CCC(C)CCCC(C)C
| 161.23
| 43.4771
| -0.8261
| 3
| 3
| 21
| 53.16
|
|
O=C1CCCCCS1(=O)=O
|
O=C1CCCCCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=C1CCCCCS1(=O)=O
| 162.21
| 37.2618
| 0.5018
| 3
| 0
| 20
| 51.21
|
NCCCCC1=CC=CS1
|
NCCCCc1cccs1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 155.266
| 46.3114
| 2.0295
| 2
| 1
| 23
| 26.02
|
CN(C)C1=C(N=CS1)C#C
|
C#Cc1ncsc1N(C)C
| false
|
CCC1CCCC1C(C)C
|
c1cscn1
| 152.222
| 44.376
| 1.1904
| 3
| 0
| 18
| 16.13
|
CCS(=O)(=O)C=CC(C)=C
|
C=C(C)C=CS(=O)(=O)CC
| false
|
CCC(C)(C)CCC(C)C
| 160.238
| 43.4148
| 1.5109
| 2
| 0
| 22
| 34.14
|
|
O=S1(=O)NCC2OCC2N1
|
O=S1(=O)NCC2OCC2N1
| true
|
CC1(C)CCC2CCC2C1
|
O=S1(=O)NCC2OCC2N1
| 164.186
| 33.5862
| -1.8086
| 3
| 2
| 18
| 67.43
|
CC#CC1(O)CS(=O)(=O)C1
|
CC#CC1(O)CS(=O)(=O)C1
| true
|
CCCC1(C)CC(C)(C)C1
|
O=S1(=O)CCC1
| 160.194
| 37.0536
| -0.8308
| 3
| 1
| 18
| 54.37
|
CC1C(C=O)C=CS1(=O)=O
|
CC1C(C=O)C=CS1(=O)=O
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)C=CCC1
| 160.194
| 37.0758
| 0.1321
| 3
| 0
| 18
| 51.21
|
O=C1COC2C1CS2(=O)=O
|
O=C1COC2C1CS2(=O)=O
| true
|
CC1CCC2C1CC2(C)C
|
O=C1COC2C1CS2(=O)=O
| 162.166
| 32.0238
| -1.0436
| 4
| 0
| 16
| 60.44
|
COS(=O)(=O)COC(C)C
|
COS(=O)(=O)COC(C)C
| true
|
CCC(C)(C)CCC(C)C
| 168.214
| 37.0168
| 0.3451
| 4
| 0
| 22
| 52.6
|
|
CC1OCC(O1)S(C)(=O)=O
|
CC1OCC(S(C)(=O)=O)O1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1COCO1
| 166.198
| 35.1308
| -0.2501
| 4
| 0
| 20
| 52.6
|
NCCC1=C(CO)N=NS1
|
NCCc1snnc1CO
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 159.214
| 38.5902
| -0.4684
| 5
| 2
| 19
| 72.03
|
CS(=O)(=O)C=C(N)NC=O
|
CS(=O)(=O)C=C(N)NC=O
| true
|
CCCC(C)CC(C)(C)C
| 164.186
| 36.3139
| -1.4654
| 4
| 2
| 18
| 89.26
|
|
CON=C1NC(=S)NC1C
|
CON=C1NC(=S)NC1C
| true
|
CCCC1CC(C)CC1C
|
N=C1CNC(=S)N1
| 159.214
| 42.7754
| -0.1875
| 3
| 2
| 19
| 45.65
|
CNCCC1=C(Cl)C=NN1
|
CNCCc1[nH]ncc1Cl
| false
|
CCCCC1CCCC1C
|
c1cn[nH]c1
| 159.62
| 41.2284
| 0.825
| 2
| 2
| 20
| 40.71
|
O=S(=O)(CCCC#C)C#N
|
C#CCCCS(=O)(=O)C#N
| false
|
CCCCCC(C)(C)CC
| 157.194
| 37.4668
| 0.29568
| 3
| 0
| 17
| 57.93
|
|
NCC1=CC(Cl)=CC=C1N
|
NCc1cc(Cl)ccc1N
| false
|
CCC1CC(C)CCC1C
|
c1ccccc1
| 156.616
| 43.7558
| 1.3809
| 2
| 2
| 19
| 52.04
|
C=CC1=COC(S1)=NN=C
|
C=Cc1coc(=NN=C)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1occs1
| 154.194
| 41.788
| 1.5004
| 4
| 0
| 16
| 37.86
|
OC1C2CC(O)(C2)S1(=O)=O
|
O=S1(=O)C(O)C2CC1(O)C2
| false
|
CC1C2CC(C)(C2)C1(C)C
|
O=S1(=O)CC2CC1C2
| 164.182
| 32.6004
| -1.1682
| 4
| 2
| 18
| 74.6
|
O=S1(=O)CCC(O1)C1CN1
|
O=S1(=O)CCC(C2CN2)O1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CCC(C2CN2)O1
| 163.198
| 35.0675
| -0.9231
| 4
| 1
| 19
| 65.31
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.