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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=NC(C=C)=C(S1)C=C
|
C=Cc1nc(N)sc1C=C
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 152.222
| 46.7084
| 2.0113
| 3
| 1
| 18
| 38.91
|
CC1=CN(N)C2=C1C=NS2
|
Cc1cn(N)c2sncc12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2cnsc2[nH]1
| 153.21
| 42.4974
| 1.12002
| 4
| 1
| 17
| 43.84
|
CN1C(=O)CC(=C)S1(=O)=O
|
C=C1CC(=O)N(C)S1(=O)=O
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1CC(=O)NS1(=O)=O
| 161.182
| 35.4468
| -0.308
| 3
| 0
| 17
| 54.45
|
OCC1=CC(=O)CS1(=O)=O
|
O=C1C=C(CO)S(=O)(=O)C1
| false
|
CCC1CC(C)CC1(C)C
|
O=C1C=CS(=O)(=O)C1
| 162.166
| 33.9626
| -1.1399
| 4
| 1
| 16
| 71.44
|
NC1CNN2C=C(Cl)C=C12
|
NC1CNn2cc(Cl)cc21
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2n(c1)NCC2
| 157.604
| 40.5981
| 0.6984
| 3
| 2
| 18
| 42.98
|
CC1C2OC(C1C)S2(=O)=O
|
CC1C(C)C2OC1S2(=O)=O
| false
|
CC1C(C)C2CC1C2(C)C
|
O=S1(=O)C2CCC1O2
| 162.21
| 35.9088
| 0.3694
| 3
| 0
| 20
| 43.37
|
OS(=O)(=O)C(=C)C(=C)C=O
|
C=C(C=O)C(=C)S(=O)(=O)O
| false
|
CCC(C)C(C)C(C)(C)C
| 162.166
| 35.8926
| 0.143
| 3
| 1
| 16
| 71.44
|
|
CC1=C2N=C(N)SC2=CN1
|
Cc1[nH]cc2sc(N)nc12
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2c[nH]cc2s1
| 153.21
| 43.1201
| 1.51502
| 3
| 2
| 17
| 54.7
|
CC1CON(C=N1)C(N)=S
|
CC1CON(C(N)=S)C=N1
| false
|
CC1CCC(C(C)C)CC1
|
C1=NCCON1
| 159.214
| 42.5304
| -0.106
| 3
| 1
| 19
| 50.85
|
O=S1(=O)CCOCCOC1
|
O=S1(=O)CCOCCOC1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)CCOCCOC1
| 166.198
| 35.4248
| -0.5945
| 4
| 0
| 20
| 52.6
|
ON1C=C(SC1=N)C1CN1
|
N=c1sc(C2CN2)cn1O
| false
|
CC1CC(C2CC2)CC1C
|
N=c1[nH]cc(C2CN2)s1
| 157.198
| 36.0919
| -0.08933
| 5
| 3
| 17
| 70.95
|
NN1C=C(N)C2=C1C=CS2
|
Nc1cn(N)c2ccsc12
| false
|
CC1CC(C)C2CCCC12
|
c1cc2sccc2[nH]1
| 153.21
| 44.3778
| 0.9988
| 4
| 2
| 17
| 56.97
|
N=C1NC(=O)N(CC#C)S1
|
C#CCn1sc(=N)[nH]c1=O
| false
|
CCCC1CC(C)CC1C
|
N=c1[nH]c(=O)[nH]s1
| 155.182
| 37.6174
| -0.64943
| 4
| 2
| 15
| 61.64
|
NS(=O)(=O)C1=CCC=CC1
|
NS(=O)(=O)C1=CCC=CC1
| true
|
CC(C)(C)C1CCCCC1
|
C1=CCC=CC1
| 159.21
| 39.5642
| 0.5088
| 2
| 1
| 19
| 60.16
|
NC1C2CC3=C(SN=N3)C12
|
NC1C2Cc3nnsc3C12
| false
|
CC1C2CC3CCCC3C12
|
C1c2nnsc2C2CC12
| 153.21
| 37.8194
| 0.1349
| 4
| 1
| 17
| 51.8
|
C=C1CCNN=CS1(=O)=O
|
C=C1CCNN=CS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1CCNN=CS1(=O)=O
| 160.198
| 39.1715
| -0.1485
| 4
| 1
| 18
| 58.53
|
CC(C=O)N=C1NC=CS1
|
CC(C=O)N=c1[nH]ccs1
| false
|
CCC(C)CC1CCCC1
|
N=c1[nH]ccs1
| 156.21
| 39.7587
| 0.5643
| 3
| 1
| 18
| 45.22
|
CC1C=CS(=O)(=O)NC1=O
|
CC1C=CS(=O)(=O)NC1=O
| true
|
CC1CCC(C)(C)CC1C
|
O=C1CC=CS(=O)(=O)N1
| 161.182
| 35.3665
| -0.4042
| 3
| 1
| 17
| 63.24
|
CC1CC11NC(=S)NC1C
|
CC1CC12NC(=S)NC2C
| false
|
CC1CC(C)C2(C1)CC2C
|
S=C1NCC2(CC2)N1
| 156.254
| 44.8434
| 0.6312
| 1
| 2
| 22
| 24.06
|
NC1=NC2=C(CC(=C)O2)S1
|
C=C1Cc2sc(N)nc2O1
| false
|
CC1CC2CC(C)CC2C1
|
C=C1Cc2scnc2O1
| 154.194
| 39.9984
| 1.1739
| 4
| 1
| 16
| 48.14
|
CNC(C)(C)S(=O)(=O)NC
|
CNC(C)(C)S(=O)(=O)NC
| true
|
CCC(C)(C)C(C)(C)CC
| 166.246
| 41.1182
| -0.5089
| 3
| 2
| 24
| 58.2
|
|
CC1=C(Cl)C=CC(=O)C=N1
|
Cc1ncc(=O)ccc1Cl
| false
|
CC1CCC(C)C(C)CC1
|
O=c1ccccnc1
| 155.584
| 40.254
| 1.40362
| 2
| 0
| 16
| 29.96
|
CC1=CSC(N)=C1NC=O
|
Cc1csc(N)c1NC=O
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 156.21
| 43.1551
| 1.20702
| 3
| 2
| 18
| 55.12
|
C1C2CC3=C(SC=C3)C1O2
|
c1cc2c(s1)C1CC(C2)O1
| false
|
C1CC2CC3CC(C3)C2C1
|
c1cc2c(s1)C1CC(C2)O1
| 152.218
| 40.254
| 2.1342
| 2
| 0
| 18
| 9.23
|
CCCC1=CSC(C=O)=N1
|
CCCc1csc(C=O)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 155.222
| 41.4965
| 1.9081
| 3
| 0
| 19
| 29.96
|
CC(=C)S(=O)(=O)C1COC1
|
C=C(C)S(=O)(=O)C1COC1
| false
|
CC(C)C(C)(C)C1CCC1
|
C1COC1
| 162.21
| 38.3408
| 0.3336
| 3
| 0
| 20
| 43.37
|
CC(N)=CS(=O)(=O)CC=C
|
C=CCS(=O)(=O)C=C(C)N
| false
|
CCCC(C)(C)CC(C)C
| 161.226
| 41.9282
| 0.4072
| 3
| 1
| 21
| 60.16
|
|
CC(CCO)C1=NSN=N1
|
CC(CCO)c1nnsn1
| false
|
CCCC(C)C1CCCC1
|
c1nnsn1
| 159.214
| 37.8218
| 0.419
| 5
| 1
| 19
| 58.9
|
CCS(=O)(=O)N1CC1C=O
|
CCS(=O)(=O)N1CC1C=O
| true
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 163.198
| 36.0188
| -0.7808
| 3
| 0
| 19
| 54.22
|
ClC1=CN2CCCC2=C1Cl
|
Clc1cn2c(c1Cl)CCC2
| false
|
CC1CC2CCCC2C1C
|
c1cc2n(c1)CCC2
| 176.046
| 42.773
| 2.7411
| 1
| 0
| 17
| 4.93
|
ClC1=C2ONC=NN2C=C1
|
Clc1ccn2c1ONC=N2
| false
|
CC1CCC2CCCCC12
|
C1=Nn2cccc2ON1
| 157.56
| 37.0957
| 0.8299
| 4
| 1
| 14
| 38.55
|
CC1=C(CO)C(C=O)=CS1
|
Cc1scc(C=O)c1CO
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 156.206
| 40.3663
| 1.36132
| 3
| 1
| 18
| 37.3
|
CC1=NC2=CSN=C2C=N1
|
Cc1ncc2nscc2n1
| false
|
CC1CCC2CCCC2C1
|
c1ncc2nscc2n1
| 151.194
| 39.947
| 1.39472
| 4
| 0
| 15
| 38.67
|
CNC1=CN=C(S1)C1CC1
|
CNc1cnc(C2CC2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(C2CC2)n1
| 154.238
| 43.6357
| 2.0622
| 3
| 1
| 20
| 24.92
|
NCC1=C2C(O)CC2=CS1
|
NCc1scc2c1C(O)C2
| false
|
CCC1CCC2CC(C)C12
|
c1scc2c1CC2
| 155.222
| 40.8742
| 0.7963
| 3
| 2
| 19
| 46.25
|
CNC1=C(C)N=C(S1)C#C
|
C#Cc1nc(C)c(NC)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 152.222
| 44.3327
| 1.47452
| 3
| 1
| 18
| 24.92
|
CCC1=CC2=C(O1)SN=N2
|
CCc1cc2nnsc2o1
| false
|
CCC1CC2CCCC2C1
|
c1cc2nnsc2o1
| 154.194
| 39.059
| 1.8467
| 4
| 0
| 16
| 38.92
|
CS(=O)(=O)C=CCC=NO
|
CS(=O)(=O)C=CCC=NO
| true
|
CCCCCCC(C)(C)C
| 163.198
| 38.8793
| 0.3948
| 4
| 1
| 19
| 66.73
|
|
CC(C(C)=C)S(=O)(=O)C=O
|
C=C(C)C(C)S(=O)(=O)C=O
| false
|
CCC(C)(C)C(C)C(C)C
| 162.21
| 39.9463
| 0.556
| 3
| 0
| 20
| 51.21
|
|
CCNC(C)S(=O)(=O)C=O
|
CCNC(C)S(=O)(=O)C=O
| true
|
CCCC(C)C(C)(C)CC
| 165.214
| 38.809
| -0.4531
| 4
| 1
| 21
| 63.24
|
|
NC(=S)NCC1(CN1)C=O
|
NC(=S)NCC1(C=O)CN1
| false
|
CCC1(CCC(C)C)CC1
|
C1CN1
| 159.214
| 41.5858
| -1.6395
| 3
| 3
| 19
| 77.06
|
CC=CC1C(O)CS1(=O)=O
|
CC=CC1C(O)CS1(=O)=O
| true
|
CCCC1C(C)CC1(C)C
|
O=S1(=O)CCC1
| 162.21
| 38.3956
| -0.2796
| 3
| 1
| 20
| 54.37
|
CCC1(C)NC(=S)NC1=O
|
CCC1(C)NC(=S)NC1=O
| true
|
CCC1(C)CC(C)CC1C
|
O=C1CNC(=S)N1
| 158.226
| 42.5724
| 0.1594
| 2
| 2
| 20
| 41.13
|
CC1=C(C#N)N(O)C=C1Cl
|
Cc1c(Cl)cn(O)c1C#N
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 156.572
| 36.0785
| 1.5589
| 3
| 1
| 15
| 48.95
|
CCN1CC1S(=O)(=O)OC
|
CCN1CC1S(=O)(=O)OC
| true
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 165.214
| 36.9638
| -0.3758
| 4
| 0
| 21
| 46.38
|
CNNS(=O)(=O)C1CCO1
|
CNNS(=O)(=O)C1CCO1
| true
|
CCCC(C)(C)C1CCC1
|
C1COC1
| 166.202
| 35.4722
| -1.2134
| 4
| 2
| 20
| 67.43
|
CON1C(C)C=NNC1=S
|
CON1C(=S)NN=CC1C
| false
|
CCC1C(C)CCCC1C
|
S=C1NCC=NN1
| 159.214
| 42.5357
| 0.1122
| 3
| 1
| 19
| 36.86
|
CN1CCC1CS(N)(=O)=O
|
CN1CCC1CS(N)(=O)=O
| true
|
CC1CCC1CC(C)(C)C
|
C1CNC1
| 164.23
| 39.0092
| -1.021
| 3
| 1
| 22
| 63.4
|
NC(=S)N1CC=CC1C=O
|
NC(=S)N1CC=CC1C=O
| true
|
CCC1CCCC1C(C)C
|
C1=CCNC1
| 156.21
| 42.4834
| -0.3307
| 2
| 1
| 18
| 46.33
|
CC(=O)CC(=C)NC(N)=S
|
C=C(CC(C)=O)NC(N)=S
| false
|
CC(C)CC(C)CC(C)C
| 158.226
| 44.3591
| 0.3124
| 2
| 2
| 20
| 55.12
|
|
CCC1CNC(=S)NC=C1
|
CCC1C=CNC(=S)NC1
| false
|
CCC1CCCC(C)CC1
|
S=C1NC=CCCN1
| 156.254
| 46.6574
| 1.004
| 1
| 2
| 22
| 24.06
|
CC1CONS(=O)(=O)C=C1
|
CC1C=CS(=O)(=O)NOC1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)C=CCCON1
| 163.198
| 36.3115
| 0.0008
| 3
| 1
| 19
| 55.4
|
COCC1=CC(Cl)=C(O)N1
|
COCc1cc(Cl)c(O)[nH]1
| false
|
CCCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 161.588
| 38.1805
| 1.5201
| 2
| 2
| 18
| 45.25
|
CCN1C=C(O)SC1=NN
|
CCn1cc(O)sc1=NN
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]ccs1
| 159.214
| 39.3982
| 0.0495
| 5
| 2
| 19
| 63.54
|
CC(O)CS(=O)(=O)CC=O
|
CC(O)CS(=O)(=O)CC=O
| true
|
CCCC(C)(C)CC(C)C
| 166.198
| 36.3986
| -1.0191
| 4
| 1
| 20
| 71.44
|
|
O=CON=CC1=CC=CS1
|
O=CON=Cc1cccs1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 155.178
| 39.062
| 1.255
| 4
| 0
| 15
| 38.66
|
CC(=C)NC(=O)S(N)(=O)=O
|
C=C(C)NC(=O)S(N)(=O)=O
| false
|
CC(C)CC(C)C(C)(C)C
| 164.186
| 36.4529
| -0.4819
| 3
| 2
| 18
| 89.26
|
|
O=C1SNC2=C1C=CCO2
|
O=c1s[nH]c2c1C=CCO2
| false
|
CC1CCC2CCCCC12
|
O=c1s[nH]c2c1C=CCO2
| 155.178
| 39.4687
| 0.842
| 3
| 1
| 15
| 42.09
|
N#CC1=CN=C2C=CSN12
|
N#Cc1cnc2ccsn12
| false
|
CCC1CCC2CCCC12
|
c1cn2sccc2n1
| 149.178
| 37.784
| 1.26748
| 4
| 0
| 13
| 41.09
|
NN1C(=C)CN(C=C)C1=S
|
C=CN1CC(=C)N(N)C1=S
| false
|
CCC1CC(C)C(C)C1C
|
C=C1CNC(=S)N1
| 155.226
| 44.6674
| 0.4198
| 2
| 1
| 19
| 32.5
|
CCS(=O)(=O)OC1CC1C
|
CCS(=O)(=O)OC1CC1C
| true
|
CCC(C)(C)CC1CC1C
|
C1CC1
| 164.226
| 38.1148
| 0.7611
| 3
| 0
| 22
| 43.37
|
C=C(NS(=O)(=O)C#N)C#C
|
C#CC(=C)NS(=O)(=O)C#N
| false
|
CCC(C)CC(C)(C)CC
| 156.166
| 35.6415
| -0.46622
| 3
| 1
| 14
| 69.96
|
|
CC1CCN1S(=O)(=O)C=C
|
C=CS(=O)(=O)N1CCC1C
| false
|
CCC(C)(C)C1CCC1C
|
C1CNC1
| 161.226
| 39.9018
| 0.5539
| 2
| 0
| 21
| 37.38
|
CCCC1=NC=C(S1)C=C
|
C=Cc1cnc(CCC)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 153.25
| 46.2
| 2.7386
| 2
| 0
| 21
| 12.89
|
CNC(=S)N(N)C(C)C=C
|
C=CC(C)N(N)C(=S)NC
| false
|
CCC(C)C(C)C(C)CC
| 159.258
| 47.3431
| 0.2409
| 2
| 2
| 23
| 41.29
|
|
O=CC1=C(SN=C1)N1CC1
|
O=Cc1cnsc1N1CC1
| false
|
CCC1CCCC1C1CC1
|
c1cc(N2CC2)sn1
| 154.194
| 39.7145
| 0.7756
| 4
| 0
| 16
| 32.97
|
COS(=O)(=O)C#CC=CC
|
CC=CC#CS(=O)(=O)OC
| false
|
CCCCCC(C)(C)CC
| 160.194
| 38.5188
| 0.4996
| 3
| 0
| 18
| 43.37
|
|
C=C1CC(=O)C2=CSC=C12
|
C=C1CC(=O)c2cscc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CC(=O)c2cscc21
| 150.202
| 42.3005
| 2.3477
| 2
| 0
| 16
| 17.07
|
CC1(CC1)C1=CNC(=O)S1
|
CC1(c2c[nH]c(=O)s2)CC1
| false
|
CC1CCC(C2(C)CC2)C1
|
O=c1[nH]cc(C2CC2)s1
| 155.222
| 41.5257
| 1.4879
| 2
| 1
| 19
| 32.86
|
CC1=C(NC=N)NSC1=O
|
Cc1c(NC=N)[nH]sc1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1cc[nH]s1
| 157.198
| 42.0831
| 0.76379
| 3
| 3
| 17
| 68.74
|
ON1N=CC(Cl)=C1[N+]([O-])=O
|
O=[N+]([O-])c1c(Cl)cnn1O
| false
|
CC(C)C1C(C)CCC1C
|
c1cn[nH]c1
| 163.52
| 31.0759
| 0.682
| 5
| 1
| 12
| 81.19
|
COC1=CC=C2C=CSN12
|
COc1ccc2ccsn12
| false
|
CCC1CCC2CCCC12
|
c1cc2ccsn2c1
| 153.206
| 41.826
| 2.0094
| 3
| 0
| 17
| 13.64
|
OC1CC1(C#C)S(O)(=O)=O
|
C#CC1(S(=O)(=O)O)CC1O
| false
|
CCC1(C(C)(C)C)CC1C
|
C1CC1
| 162.166
| 33.7364
| -0.9892
| 3
| 2
| 16
| 74.6
|
C1C2COC3=C(SC=N3)N12
|
c1nc2c(s1)N1CC1CO2
| false
|
C1CC2CCC3CC3C2C1
|
c1nc2c(s1)N1CC1CO2
| 154.194
| 38.743
| 0.7241
| 4
| 0
| 16
| 25.13
|
CC1=C(Cl)C(=N)N(O1)C=N
|
Cc1on(C=N)c(=N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
N=c1cco[nH]1
| 159.576
| 36.4814
| 0.97756
| 4
| 2
| 16
| 65.77
|
CNC=C1C=CNS1(=O)=O
|
CNC=C1C=CNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1C=CNS1(=O)=O
| 160.198
| 38.3382
| -0.5061
| 3
| 2
| 18
| 58.2
|
CS(=O)(=O)NC(=C)CCN
|
C=C(CCN)NS(C)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 164.23
| 40.7909
| -0.6019
| 3
| 2
| 22
| 72.19
|
|
CC12OC1S(=O)(=O)NN=C2
|
CC12C=NNS(=O)(=O)C1O2
| false
|
CC1(C)CCCC2(C)CC12
|
O=S1(=O)NN=CC2OC21
| 162.17
| 33.8255
| -0.9798
| 4
| 1
| 16
| 71.06
|
CC1N(CCO)CS1(=O)=O
|
CC1N(CCO)CS1(=O)=O
| true
|
CCCC1CC(C)(C)C1C
|
O=S1(=O)CNC1
| 165.214
| 37.0406
| -0.9874
| 4
| 1
| 21
| 57.61
|
CCC1=C(Cl)C(O)=C(N)N1
|
CCc1[nH]c(N)c(O)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 160.604
| 41.2579
| 1.5183
| 2
| 3
| 19
| 62.04
|
C=CC1=CC=NNC(=S)N1
|
C=CC1=CC=NNC(=S)N1
| true
|
CCC1CCCCC(C)C1
|
S=C1NC=CC=NN1
| 153.21
| 45.6414
| 0.5198
| 2
| 2
| 17
| 36.42
|
CN1SC(CC#N)=CC1=N
|
Cn1sc(CC#N)cc1=N
| false
|
CCCC1CC(C)C(C)C1
|
N=c1ccs[nH]1
| 153.21
| 38.4617
| 0.63215
| 4
| 1
| 17
| 52.57
|
CNC1=NC2=C(CNC2)S1
|
CNc1nc2c(s1)CNC2
| false
|
CCC1CC2CCCC2C1
|
c1nc2c(s1)CNC2
| 155.226
| 42.2044
| 0.788
| 4
| 2
| 19
| 36.95
|
OCS(=O)(=O)C=CCC#C
|
C#CCC=CS(=O)(=O)CO
| false
|
CCCCCC(C)(C)CC
| 160.194
| 38.5956
| -0.112
| 3
| 1
| 18
| 54.37
|
|
O=C1CNS(=O)(=O)CCN1
|
O=C1CNS(=O)(=O)CCN1
| true
|
CC1CCCC(C)(C)CC1
|
O=C1CNS(=O)(=O)CCN1
| 164.186
| 34.7992
| -1.9644
| 3
| 2
| 18
| 75.27
|
C=CC1=CC=C(S1)C1CC1
|
C=Cc1ccc(C2CC2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(C2CC2)c1
| 150.246
| 46.385
| 3.2685
| 1
| 0
| 20
| 0
|
NC1C2CN(OC12)C(N)=S
|
NC(=S)N1CC2C(N)C2O1
| false
|
CC(C)C1CC2C(C)C2C1
|
C1NOC2CC12
| 159.214
| 39.8298
| -1.1971
| 3
| 2
| 19
| 64.51
|
CC1CC1(CN)S(N)(=O)=O
|
CC1CC1(CN)S(N)(=O)=O
| true
|
CCC1(C(C)(C)C)CC1C
|
C1CC1
| 164.23
| 38.6736
| -0.9878
| 3
| 2
| 22
| 86.18
|
N=C1CC(NC(=S)N1)C#N
|
N#CC1CC(=N)NC(=S)N1
| false
|
CCC1CC(C)CC(C)C1
|
N=C1CCNC(=S)N1
| 154.198
| 40.6141
| -0.27635
| 3
| 3
| 16
| 71.7
|
OC1=C(SC=C1C#N)C#C
|
C#Cc1scc(C#N)c1O
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 149.174
| 38.6338
| 1.30668
| 3
| 1
| 13
| 44.02
|
CCC1(C)CN(N)C(=S)N1
|
CCC1(C)CN(N)C(=S)N1
| true
|
CCC1(C)CC(C)C(C)C1
|
S=C1NCCN1
| 159.258
| 45.3231
| 0.2189
| 2
| 2
| 23
| 41.29
|
CNC1=CC2=C(O1)C=NS2
|
CNc1cc2sncc2o1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sncc2o1
| 154.194
| 41.4327
| 1.931
| 4
| 1
| 16
| 38.06
|
CONC=NC1=CSC=C1
|
CONC=Nc1ccsc1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 156.21
| 42.6157
| 1.5589
| 3
| 1
| 18
| 33.62
|
CCC1NCS(=O)(=O)C1O
|
CCC1NCS(=O)(=O)C1O
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCNC1
| 165.214
| 37.0083
| -0.9411
| 4
| 2
| 21
| 66.4
|
NC(=N)C1=C(Cl)C(N)=CS1
|
N=C(N)c1scc(N)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 175.644
| 44.7575
| 1.26777
| 3
| 3
| 16
| 75.89
|
CC1C=CC2=C1N=C(C)S2
|
Cc1nc2c(s1)C=CC2C
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cc2scnc2C1
| 151.234
| 44.3
| 2.58182
| 2
| 0
| 19
| 12.89
|
CCN(C)S(=O)(=O)N(C)N
|
CCN(C)S(=O)(=O)N(C)N
| true
|
CCC(C)C(C)(C)C(C)C
| 167.234
| 39.1742
| -1.0116
| 3
| 1
| 23
| 66.64
|
|
C=NNC(=S)N1CC=CC1
|
C=NNC(=S)N1CC=CC1
| true
|
CCCC(C)C1CCCC1
|
C1=CCNC1
| 155.226
| 45.9957
| 0.3483
| 2
| 1
| 19
| 27.63
|
COC(=C)C1=C(N)SN=N1
|
C=C(OC)c1nnsc1N
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 157.198
| 40.3644
| 0.7374
| 5
| 1
| 17
| 61.03
|
CCC1=CSC=C1C#CC
|
CC#Cc1cscc1CC
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 150.246
| 46.249
| 2.6819
| 1
| 0
| 20
| 0
|
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