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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC1C1=C(C)SC=C1
|
Cc1sccc1C1CC1C
| false
|
CC1CCCC1C1CC1C
|
c1cc(C2CC2)cs1
| 152.262
| 45.578
| 3.17992
| 1
| 0
| 22
| 0
|
NS(=O)(=O)CN(C=C)C=O
|
C=CN(C=O)CS(N)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 164.186
| 36.0742
| -1.1657
| 3
| 1
| 18
| 80.47
|
|
ClC1=CSC(C=CC#N)=C1
|
N#CC=Cc1cc(Cl)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 169.636
| 43.976
| 2.93828
| 2
| 0
| 14
| 23.79
|
CC1CC2=CSC(C)=C2C1
|
Cc1scc2c1CC(C)C2
| false
|
CC1CC2CCC(C)C2C1
|
c1scc2c1CCC2
| 152.262
| 45.628
| 2.79122
| 1
| 0
| 22
| 0
|
CN1SC(NC=O)=CC1=N
|
Cn1sc(NC=O)cc1=N
| false
|
CCCC1CC(C)C(C)C1
|
N=c1ccs[nH]1
| 157.198
| 38.8314
| 0.13437
| 4
| 2
| 17
| 57.88
|
O=CN1CC2=C(N1)C=CS2
|
O=CN1Cc2sccc2N1
| false
|
CCC1CC2CCCC2C1
|
c1cc2c(s1)CNN2
| 154.194
| 39.5487
| 1.047
| 3
| 1
| 16
| 32.34
|
O=S1(=O)CCOC(=C1)C#C
|
C#CC1=CS(=O)(=O)CCO1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=COCC1
| 158.178
| 36.6548
| -0.094
| 3
| 0
| 16
| 43.37
|
CN(C)C1=C(N)SC=C1N
|
CN(C)c1c(N)csc1N
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 157.242
| 47.4708
| 0.9785
| 4
| 2
| 21
| 55.28
|
ClC1=C(CC2CO2)OC=C1
|
Clc1ccoc1CC1CO1
| false
|
CC1CCCC1CC1CC1
|
c1coc(CC2CO2)c1
| 158.584
| 37.162
| 1.8743
| 2
| 0
| 17
| 25.67
|
CC1=CSC(C#N)=C1CO
|
Cc1csc(C#N)c1CO
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 153.206
| 39.6938
| 1.4205
| 3
| 1
| 17
| 44.02
|
CC1C(CN1C(N)=S)C=C
|
C=CC1CN(C(N)=S)C1C
| false
|
CCC1CC(C(C)C)C1C
|
C1CNC1
| 156.254
| 46.6404
| 0.7363
| 1
| 1
| 22
| 29.26
|
S=C1NOCC2(CN12)C#C
|
C#CC12CONC(=S)N1C2
| false
|
CCC12CCCC(C)C1C2
|
S=C1NOCC2CN12
| 154.194
| 39.9557
| -0.5063
| 2
| 1
| 16
| 24.27
|
O=S1(=O)CCC(CC#C)N1
|
C#CCC1CCS(=O)(=O)N1
| false
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CCCN1
| 159.21
| 38.7775
| -0.2986
| 2
| 1
| 19
| 46.17
|
CN1CCC(C1)NC(N)=S
|
CN1CCC(NC(N)=S)C1
| false
|
CC(C)CC1CCC(C)C1
|
C1CCNC1
| 159.258
| 45.8231
| -0.4763
| 2
| 2
| 23
| 41.29
|
NC1=C(C=CS1)C1COC1
|
Nc1sccc1C1COC1
| false
|
CC1CCCC1C1CCC1
|
c1cc(C2COC2)cs1
| 155.222
| 42.2914
| 1.4441
| 3
| 1
| 19
| 35.25
|
NC1=CSC2=C1OCOC2
|
Nc1csc2c1OCOC2
| false
|
CC1CCC2CCCCC12
|
c1cc2c(s1)COCO2
| 157.194
| 39.0154
| 1.1968
| 4
| 1
| 17
| 44.48
|
O=S1(=O)CC2COCCC12
|
O=S1(=O)CC2COCCC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2COCCC21
| 162.21
| 36.5008
| -0.1801
| 3
| 0
| 20
| 43.37
|
ClC1=CSC(C#C)=C1C=C
|
C#Cc1scc(Cl)c1C=C
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 168.648
| 47.355
| 3.0258
| 1
| 0
| 15
| 0
|
O=S1(=O)NC2C3CC1OC23
|
O=S1(=O)NC2C3CC1OC32
| false
|
CC1(C)CC2C3CC1CC32
|
O=S1(=O)NC2C3CC1OC32
| 161.182
| 32.6115
| -0.9672
| 3
| 1
| 17
| 55.4
|
CC1=CN=C(S1)C(=C)CO
|
C=C(CO)c1ncc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 155.222
| 42.9708
| 1.45702
| 3
| 1
| 19
| 33.12
|
CC(C)C(N)C1=CSN=C1
|
CC(C)C(N)c1cnsc1
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 156.254
| 43.8804
| 1.7989
| 3
| 1
| 22
| 38.91
|
CN1SC2=C(OC=C2)C1=O
|
Cn1sc2ccoc2c1=O
| false
|
CC1CC2CCCC2C1C
|
O=c1[nH]sc2ccoc12
| 155.178
| 39.332
| 1.193
| 4
| 0
| 15
| 35.14
|
NS(=O)(=O)C=CCC1CO1
|
NS(=O)(=O)C=CCC1CO1
| true
|
CC(C)(C)CCCC1CC1
|
C1CO1
| 163.198
| 36.6042
| -0.4225
| 3
| 1
| 19
| 72.69
|
CC1(C)C(OS1(=O)=O)C#C
|
C#CC1OS(=O)(=O)C1(C)C
| false
|
CCC1CC(C)(C)C1(C)C
|
O=S1(=O)CCO1
| 160.194
| 36.7048
| 0.1268
| 3
| 0
| 18
| 43.37
|
CCC1=C(SC(C)=N1)C#C
|
C#Cc1sc(C)nc1CC
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 151.234
| 44.164
| 1.99522
| 2
| 0
| 19
| 12.89
|
CC=CC1=C(O)C(=O)NS1
|
CC=Cc1s[nH]c(=O)c1O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 157.194
| 41.3125
| 1.1751
| 3
| 2
| 17
| 53.09
|
CC(CO)C1=C(C)C=CS1
|
Cc1ccsc1C(C)CO
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 156.25
| 44.5568
| 2.15232
| 2
| 1
| 22
| 20.23
|
N=C1SC=NN1C=CC#N
|
N#CC=Cn1ncsc1=N
| false
|
CCCCC1CCCC1C
|
N=c1[nH]ncs1
| 152.182
| 36.9017
| 0.41835
| 5
| 1
| 14
| 65.46
|
CN(CC(O)C#C)C(N)=S
|
C#CC(O)CN(C)C(N)=S
| false
|
CCC(C)CC(C)C(C)C
| 158.226
| 44.2552
| -0.8441
| 2
| 2
| 20
| 49.49
|
|
CC1=C(Cl)C=CN(N)C1=N
|
Cc1c(Cl)ccn(N)c1=N
| false
|
CC1CCC(C)C(C)C1C
|
N=c1cccc[nH]1
| 157.604
| 40.1841
| 0.64319
| 3
| 2
| 18
| 54.8
|
CC(=O)OCC1=CSC=C1
|
CC(=O)OCc1ccsc1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 156.206
| 39.789
| 1.8112
| 3
| 0
| 18
| 26.3
|
CC1=CC2=C(S1)C=CC2N
|
Cc1cc2c(s1)C=CC2N
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2sccc2C1
| 151.234
| 45.0184
| 2.08312
| 2
| 1
| 19
| 26.02
|
O=S1(=O)CC(CC#N)=CN1
|
N#CCC1=CNS(=O)(=O)C1
| false
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CC=CN1
| 158.182
| 35.2355
| -0.28302
| 3
| 1
| 16
| 69.96
|
C1C2ON=C3C=NSN3C12
|
C1=NSN2C1=NOC1CC12
| false
|
C1CC2CCC3CC3C2C1
|
C1=NSN2C1=NOC1CC12
| 155.182
| 38.635
| 0.4206
| 5
| 0
| 15
| 37.19
|
CC(=C)OC1=NC(C)=NS1
|
C=C(C)Oc1nc(C)ns1
| false
|
CC(C)CC1CCC(C)C1
|
c1ncsn1
| 156.21
| 40.088
| 1.75892
| 4
| 0
| 18
| 35.01
|
C=C1OCC=CCS1(=O)=O
|
C=C1OCC=CCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1OCC=CCS1(=O)=O
| 160.194
| 38.0188
| 0.4588
| 3
| 0
| 18
| 43.37
|
CNC(=S)N1CCOC=N1
|
CNC(=S)N1CCOC=N1
| true
|
CCC(C)C1CCCCC1
|
C1=NNCCO1
| 159.214
| 42.8077
| -0.2338
| 3
| 1
| 19
| 36.86
|
CC1=CC2=NNC(=S)N2O1
|
Cc1cc2n[nH]c(=S)n2o1
| false
|
CC1CC2CCC(C)C2C1
|
S=c1[nH]nc2ccon12
| 155.182
| 37.3797
| 1.29331
| 4
| 1
| 15
| 46.23
|
CC=CS(=O)(=O)CCCO
|
CC=CS(=O)(=O)CCCO
| true
|
CCCCC(C)(C)CCC
| 164.226
| 40.3036
| 0.3172
| 3
| 1
| 22
| 54.37
|
|
CNC1=CSN=C1CCN
|
CNc1csnc1CCN
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.242
| 44.4191
| 0.686
| 4
| 2
| 21
| 50.94
|
CON=C(C)C1=NN=CS1
|
CON=C(C)c1nncs1
| false
|
CCCC(C)C1CCCC1
|
c1nncs1
| 157.198
| 39.129
| 0.9085
| 5
| 0
| 17
| 47.37
|
CNN(C(N)=S)C(=C)C#N
|
C=C(C#N)N(NC)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 156.214
| 42.4371
| -0.29632
| 3
| 2
| 18
| 65.08
|
|
CCC1OC1C1=CN=CS1
|
CCC1OC1c1cncs1
| false
|
CCC1CC1C1CCCC1
|
c1ncc(C2CO2)s1
| 155.222
| 40.019
| 1.993
| 3
| 0
| 19
| 25.42
|
CC1=CN(N)C(=O)C=C1Cl
|
Cc1cn(N)c(=O)cc1Cl
| false
|
CC1CC(C)C(C)CC1C
|
O=c1cccc[nH]1
| 158.588
| 40.5994
| 0.52392
| 3
| 1
| 17
| 48.02
|
O=S1(=O)OC2CCCC2O1
|
O=S1(=O)OC2CCCC2O1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)OC2CCCC2O1
| 164.182
| 32.5168
| 0.1991
| 4
| 0
| 18
| 52.6
|
CC1CNS(=O)(=O)C1(C)N
|
CC1CNS(=O)(=O)C1(C)N
| true
|
CC1CCC(C)(C)C1(C)C
|
O=S1(=O)CCCN1
| 164.23
| 38.6789
| -0.7696
| 3
| 2
| 22
| 72.19
|
CNC1=NSC(N)=C1C=C
|
C=Cc1c(NC)nsc1N
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 155.226
| 46.1641
| 1.41
| 4
| 2
| 19
| 50.94
|
COC1=CSN=C1C=NN
|
COc1csnc1C=NN
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.198
| 40.4474
| 0.4443
| 5
| 1
| 17
| 60.5
|
CC(CN)OCS(N)(=O)=O
|
CC(CN)OCS(N)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 168.218
| 37.5756
| -1.4038
| 4
| 2
| 22
| 95.41
|
|
COC1=NS(=O)(=O)C2CN12
|
COC1=NS(=O)(=O)C2CN12
| true
|
CCC1CC(C)(C)C2CC12
|
O=S1(=O)N=CN2CC21
| 162.17
| 33.8578
| -1.0261
| 4
| 0
| 16
| 58.74
|
CN=C(NC=C)S(O)(=O)=O
|
C=CNC(=NC)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 164.186
| 38.2403
| -0.4069
| 3
| 2
| 18
| 78.76
|
|
CC1=C(C(Cl)=CN1)[N+]([O-])=O
|
Cc1[nH]cc(Cl)c1[N+](=O)[O-]
| false
|
CC(C)C1C(C)CCC1C
|
c1cc[nH]c1
| 160.56
| 37.1941
| 1.88472
| 2
| 1
| 15
| 58.93
|
NC(=S)NC1=CC=CC1=C
|
C=C1C=CC=C1NC(N)=S
| false
|
CC(C)CC1CCCC1C
|
C=C1C=CC=C1
| 152.222
| 46.2841
| 0.8295
| 1
| 2
| 18
| 38.05
|
CC(CC#C)ONC(N)=S
|
C#CCC(C)ONC(N)=S
| false
|
CCCC(C)CCC(C)C
| 158.226
| 43.9181
| 0.163
| 2
| 2
| 20
| 47.28
|
|
NN=C1CS(=O)(=O)N2CC12
|
NN=C1CS(=O)(=O)N2CC12
| true
|
CCC1CC(C)(C)C2CC12
|
N=C1CS(=O)(=O)N2CC12
| 161.186
| 35.9032
| -1.6713
| 4
| 1
| 17
| 75.53
|
ONC(=S)NCCCC=C
|
C=CCCCNC(=S)NO
| false
|
CCCCCCC(C)CC
| 160.242
| 44.9539
| 0.8059
| 2
| 3
| 22
| 44.29
|
|
CNCC(C)S(=O)(=O)OC
|
CNCC(C)S(=O)(=O)OC
| true
|
CCCC(C)C(C)(C)CC
| 167.23
| 39.3175
| -0.4295
| 4
| 1
| 23
| 55.4
|
|
CC1=NSC(C=C)=C1C=C
|
C=Cc1snc(C)c1C=C
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 151.234
| 47.033
| 2.73752
| 2
| 0
| 19
| 12.89
|
CC(C)C1=C(C)C(Cl)=CN1
|
Cc1c(Cl)c[nH]c1C(C)C
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 157.644
| 44.6287
| 3.09992
| 0
| 1
| 22
| 15.79
|
CN1C=NC=C1S(N)(=O)=O
|
Cn1cncc1S(N)(=O)=O
| false
|
CC1CCCC1C(C)(C)C
|
c1c[nH]cn1
| 161.186
| 34.5812
| -0.9325
| 4
| 1
| 17
| 77.98
|
CNN=C1OC(N)=C(C)S1
|
CNN=c1oc(N)c(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1occs1
| 159.214
| 40.3571
| 0.26682
| 5
| 2
| 19
| 63.55
|
CC=C(C)C1=NSN=C1N
|
CC=C(C)c1nsnc1N
| false
|
CCC(C)C1CCCC1C
|
c1cnsn1
| 155.226
| 43.6464
| 1.5435
| 4
| 1
| 19
| 51.8
|
COS(=O)(=O)OC=C(C)C
|
COS(=O)(=O)OC=C(C)C
| true
|
CCC(C)(C)CCC(C)C
| 166.198
| 36.4448
| 0.8179
| 4
| 0
| 20
| 52.6
|
|
C#CC1=CCC2=C1SN=N2
|
C#CC1=CCc2nnsc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2snnc2C1
| 148.19
| 40.423
| 1.1108
| 3
| 0
| 14
| 25.78
|
CC1CC2=CSC=C2C1C
|
CC1Cc2cscc2C1C
| false
|
CC1CC2CCCC2C1C
|
c1scc2c1CCC2
| 152.262
| 45.602
| 3.0438
| 1
| 0
| 22
| 0
|
CC(=COC=O)S(C)(=O)=O
|
CC(=COC=O)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 164.182
| 35.7498
| 0.0653
| 4
| 0
| 18
| 60.44
|
|
CC1=CC2=C(S1)C(C)=CO2
|
Cc1cc2occ(C)c2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2sccc2o1
| 152.218
| 43.565
| 3.11114
| 2
| 0
| 18
| 13.14
|
CNC1=C(C#N)C(Cl)=CN1
|
CNc1[nH]cc(Cl)c1C#N
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 155.588
| 40.0644
| 1.58148
| 2
| 2
| 16
| 51.61
|
CC(=O)N1C(=N)CNC1=S
|
CC(=O)N1C(=N)CNC1=S
| true
|
CC(C)C1C(C)CCC1C
|
N=C1CNC(=S)N1
| 157.198
| 40.8474
| -0.29973
| 3
| 2
| 17
| 56.19
|
NC1CC2NC(=S)NCC12
|
NC1CC2NC(=S)NCC12
| true
|
CC1CCC2C(C)CC2C1
|
S=C1NCC2CCC2N1
| 157.242
| 43.6068
| -0.8201
| 2
| 3
| 21
| 50.08
|
NC1C2CNS(=O)(=O)C1O2
|
NC1C2CNS(=O)(=O)C1O2
| true
|
CC1C2CCC(C)(C)C1C2
|
O=S1(=O)NCC2CC1O2
| 164.186
| 33.5589
| -2.0284
| 4
| 2
| 18
| 81.42
|
O=CN1SC2=NC=NC2=C1
|
O=Cn1cc2ncnc-2s1
| false
|
CCC1CC2CCCC2C1
|
c1nc2c[nH]sc-2n1
| 153.166
| 36.6695
| 0.4827
| 5
| 0
| 13
| 47.78
|
C=CC1CC=CS(=O)(=O)O1
|
C=CC1CC=CS(=O)(=O)O1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCCO1
| 160.194
| 37.7468
| 0.8048
| 3
| 0
| 18
| 43.37
|
CCC#CC1=CC=C(O)S1
|
CCC#Cc1ccc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 152.218
| 43.1528
| 2.2152
| 2
| 1
| 18
| 20.23
|
CC1CN(C(C)=C)C(=S)N1
|
C=C(C)N1CC(C)NC1=S
| false
|
CC1CC(C)C(C(C)C)C1
|
S=C1NCCN1
| 156.254
| 46.7157
| 1.0986
| 1
| 1
| 22
| 15.27
|
C=C1CCONC(=S)NC1
|
C=C1CCONC(=S)NC1
| true
|
CC1CCCCC(C)CC1
|
C=C1CCONC(=S)NC1
| 158.226
| 43.4454
| 0.342
| 2
| 2
| 20
| 33.29
|
OC1=CC2=C(CC1)SC=C2
|
OC1=Cc2ccsc2CC1
| false
|
CC1CCC2CCCC2C1
|
C1=Cc2ccsc2CC1
| 152.218
| 43.2458
| 2.5932
| 2
| 1
| 18
| 20.23
|
CC(C=O)C1=CC(N)=CS1
|
CC(C=O)c1cc(N)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 155.222
| 43.2104
| 1.6327
| 3
| 1
| 19
| 43.09
|
O=CCC1=CC(=NS1)C#C
|
C#Cc1cc(CC=O)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 151.19
| 39.817
| 0.8658
| 3
| 0
| 15
| 29.96
|
ClC1=CSN=C1C=CC#N
|
N#CC=Cc1nscc1Cl
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 170.624
| 41.771
| 2.33328
| 3
| 0
| 13
| 36.68
|
CS(=O)(=O)C1CC1NN=C
|
C=NNC1CC1S(C)(=O)=O
| false
|
CCCC1CC1C(C)(C)C
|
C1CC1
| 162.214
| 39.7215
| -0.6229
| 4
| 1
| 20
| 58.53
|
CC=CN(O)C(=S)NC=C
|
C=CNC(=S)N(O)C=CC
| false
|
CCCC(C)C(C)CCC
| 158.226
| 44.3702
| 1.2292
| 2
| 2
| 20
| 35.5
|
|
C=C1COC2=NC(=N)SN12
|
C=C1COc2nc(=N)sn21
| false
|
CC1CC2CCC(C)C2C1
|
C=C1COc2nc(=N)sn21
| 155.182
| 36.7837
| 0.28717
| 5
| 1
| 15
| 50.9
|
CN1C(C=C)=CC(Cl)=C1O
|
C=Cc1cc(Cl)c(O)n1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 157.6
| 42.1788
| 2.0271
| 2
| 1
| 18
| 25.16
|
CC1=CSC2=C1N1CC2C1
|
Cc1csc2c1N1CC2C1
| false
|
CC1CCC2C3CC(C3)C12
|
c1cc2c(s1)C1CN2C1
| 151.234
| 44.01
| 1.97372
| 2
| 0
| 19
| 3.24
|
O=C1OC2CC1S(=O)(=O)C2
|
O=C1OC2CC1S(=O)(=O)C2
| true
|
CC1CC2CC1C(C)(C)C2
|
O=C1OC2CC1S(=O)(=O)C2
| 162.166
| 32.0718
| -0.9011
| 4
| 0
| 16
| 60.44
|
CC1=NN=CC2=CSC=C12
|
Cc1nncc2cscc12
| false
|
CC1CCCC2CCCC12
|
c1nncc2cscc12
| 150.206
| 42.152
| 1.99972
| 3
| 0
| 16
| 25.78
|
NC1=NN2C(=O)CC2=C1Cl
|
Nc1nn2c(c1Cl)CC2=O
| false
|
CC1CC2C(C)CC2C1C
|
O=C1Cc2ccnn21
| 157.56
| 35.9799
| 0.315
| 4
| 1
| 14
| 60.91
|
COC1=CC2=C(SC=C2)S1
|
COc1cc2ccsc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ccsc2s1
| 170.258
| 46.254
| 2.9714
| 3
| 0
| 16
| 9.23
|
CN=CNC1=CC(=O)NS1
|
CN=CNc1cc(=O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1ccs[nH]1
| 157.198
| 42.9784
| 0.5064
| 3
| 2
| 17
| 57.25
|
CC1=C(O)SC(=C1)C1CO1
|
Cc1cc(C2CO2)sc1O
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CO2)c1
| 156.206
| 39.4138
| 1.83342
| 3
| 1
| 18
| 32.76
|
OCCS(=O)(=O)C1(O)CC1
|
O=S(=O)(CCO)C1(O)CC1
| false
|
CCCC(C)(C)C1(C)CC1
|
C1CC1
| 166.198
| 35.0564
| -1.1241
| 4
| 2
| 20
| 74.6
|
CCC1=C(CC)C(Cl)=CO1
|
CCc1occ(Cl)c1CC
| false
|
CCC1CCC(C)C1CC
|
c1ccoc1
| 158.628
| 42.474
| 3.0578
| 1
| 0
| 21
| 13.14
|
CC1CC2=C(N1)NC(=O)S2
|
CC1Cc2sc(=O)[nH]c2N1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1[nH]c2c(s1)CCN2
| 156.21
| 41.7284
| 0.7929
| 3
| 2
| 18
| 44.89
|
CC1=C(OC=N1)S(C)(=O)=O
|
Cc1ncoc1S(C)(=O)=O
| false
|
CC1CCCC1C(C)(C)C
|
c1cocn1
| 161.182
| 34.3498
| 0.38652
| 4
| 0
| 17
| 60.17
|
OS(=O)(=O)C1=CC(=C)CO1
|
C=C1C=C(S(=O)(=O)O)OC1
| false
|
CC1CCC(C(C)(C)C)C1
|
C=C1C=COC1
| 162.166
| 34.7236
| 0.302
| 3
| 1
| 16
| 63.6
|
COC1=C(C)N(C)C(=O)S1
|
COc1sc(=O)n(C)c1C
| false
|
CCC1CC(C)C(C)C1C
|
O=c1[nH]ccs1
| 159.21
| 40.849
| 0.76382
| 4
| 0
| 19
| 31.23
|
OC12CC1S(=O)(=O)CCC2
|
O=S1(=O)CCCC2(O)CC21
| false
|
CC1(C)CCCC2(C)CC12
|
O=S1(=O)CCCC2CC21
| 162.21
| 36.3756
| -0.3016
| 3
| 1
| 20
| 54.37
|
C1NC2=C(N=CS2)C2NC12
|
c1nc2c(s1)NCC1NC21
| false
|
C1CC2CCC3CC3C2C1
|
c1nc2c(s1)NCC1NC21
| 153.21
| 40.2684
| 0.5815
| 4
| 2
| 17
| 46.86
|
CCCN1OC=NNC1=S
|
CCCN1OC=NNC1=S
| true
|
CCCC1CCCCC1C
|
S=C1NN=CON1
| 159.214
| 42.3077
| 0.4614
| 3
| 1
| 19
| 36.86
|
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