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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=C(Cl)C=NN=C1C=C
|
C=Cc1nncc(Cl)c1O
| false
|
CCC1CCCC(C)C1C
|
c1ccnnc1
| 156.572
| 38.7978
| 1.4786
| 3
| 1
| 15
| 46.01
|
NC(=S)NCC(C=C)=NO
|
C=CC(CNC(N)=S)=NO
| false
|
CCC(CC)CCC(C)C
| 159.214
| 44.2066
| -0.1642
| 3
| 3
| 19
| 70.64
|
|
CC1(C)CN1CS(N)(=O)=O
|
CC1(C)CN1CS(N)(=O)=O
| true
|
CC(C)(C)CC1CC1(C)C
|
C1CN1
| 164.23
| 38.7592
| -0.6734
| 3
| 1
| 22
| 63.17
|
CNC1=NSC(CN)=C1Cl
|
CNc1nsc(CN)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 177.66
| 44.5621
| 1.2969
| 4
| 2
| 18
| 50.94
|
O=CC1CN=CNS1(=O)=O
|
O=CC1CN=CNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCN=CN1
| 162.17
| 35.2665
| -1.4848
| 4
| 1
| 16
| 75.6
|
O1C=CC(=N1)C1=CSN=C1
|
c1cc(-c2cnsc2)no1
| false
|
C1CCC(C2CCCC2)C1
|
c1cc(-c2cnsc2)no1
| 152.178
| 37.611
| 1.7981
| 4
| 0
| 14
| 38.92
|
COC1=NC(=N)NC=C1Cl
|
COc1nc(=N)[nH]cc1Cl
| false
|
CCC1CC(C)CCC1C
|
N=c1nccc[nH]1
| 159.576
| 36.0044
| 0.55117
| 3
| 2
| 16
| 61.76
|
CN1C2CC1S(=O)(=O)C=C2
|
CN1C2C=CS(=O)(=O)C1C2
| false
|
CC1C2CCC(C)(C)C1C2
|
O=S1(=O)C=CC2CC1N2
| 159.21
| 38.0158
| -0.0413
| 3
| 0
| 19
| 37.38
|
S=C1NOC2CC2(N1)C#C
|
C#CC12CC1ONC(=S)N2
| false
|
CCC12CC(C)CCC1C2
|
S=C1NOC2CC2N1
| 154.194
| 39.9234
| -0.46
| 2
| 2
| 16
| 33.29
|
CC1N(C)N=C2SNC=C12
|
CC1C2=CNSC2=NN1C
| false
|
CC1CC2CCCC2C1C
|
C1=C2CNN=C2SN1
| 155.226
| 43.4697
| 0.7691
| 4
| 1
| 19
| 27.63
|
CNN=C1SN(O)C=C1C
|
CNN=c1sn(O)cc1C
| false
|
CCCC1CC(C)CC1C
|
N=c1cc[nH]s1
| 159.214
| 38.8532
| 0.13042
| 5
| 2
| 19
| 49.55
|
O=S1(=O)CCC2NCC2N1
|
O=S1(=O)CCC2NCC2N1
| true
|
CC1(C)CCC2CCC2C1
|
O=S1(=O)CCC2NCC2N1
| 162.214
| 37.1182
| -1.3501
| 3
| 2
| 20
| 58.2
|
COCC(C)NNC(N)=S
|
COCC(C)NNC(N)=S
| true
|
CCCC(C)CCC(C)C
| 163.246
| 44.3948
| -0.6409
| 3
| 3
| 23
| 59.31
|
|
CC1=NSC2=C1N=C(N)O2
|
Cc1nsc2oc(N)nc12
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2cnsc2o1
| 155.182
| 38.8304
| 1.17492
| 5
| 1
| 15
| 64.94
|
NS(=O)(=O)C1CC2CC2O1
|
NS(=O)(=O)C1CC2CC2O1
| true
|
CC(C)(C)C1CC2CC2C1
|
C1CC2CC2O1
| 163.198
| 34.4922
| -0.5902
| 3
| 1
| 19
| 69.39
|
CC1=CC=C(S1)C#CC=C
|
C=CC#Cc1ccc(C)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 148.23
| 46.131
| 2.59402
| 1
| 0
| 18
| 0
|
NC1=C2SC=CC2=NN1O
|
Nc1c2sccc2nn1O
| false
|
CC1CC2CCCC2C1C
|
c1cc2n[nH]cc2s1
| 155.182
| 39.2069
| 0.9173
| 5
| 2
| 15
| 64.07
|
CCC1CC2=C(O1)C=NS2
|
CCC1Cc2sncc2O1
| false
|
CCC1CC2CCCC2C1
|
c1nsc2c1OCC2
| 155.222
| 40.525
| 1.8566
| 3
| 0
| 19
| 22.12
|
CC(C)(C)N=C1NC=CS1
|
CC(C)(C)N=c1[nH]ccs1
| false
|
CC(C)(C)CC1CCCC1
|
N=c1[nH]ccs1
| 156.254
| 43.9857
| 1.7754
| 2
| 1
| 22
| 28.15
|
CN1SC(=NO)N=C1C=C
|
C=Cc1nc(=NO)sn1C
| false
|
CCC1CC(C)C(CC)C1
|
N=c1nc[nH]s1
| 157.198
| 38.5255
| 0.4145
| 5
| 1
| 17
| 50.41
|
OS(=O)(=O)C1=CCCOC1
|
O=S(=O)(O)C1=CCCOC1
| false
|
CC(C)(C)C1CCCCC1
|
C1=CCOCC1
| 164.182
| 35.0676
| 0.1784
| 3
| 1
| 18
| 63.6
|
CC12COCC1CS2(=O)=O
|
CC12COCC1CS2(=O)=O
| true
|
CC1(C)CC2CCCC21C
|
O=S1(=O)CC2COCC21
| 162.21
| 36.5008
| -0.1801
| 3
| 0
| 20
| 43.37
|
NS(=O)(=O)CC1CCOC1
|
NS(=O)(=O)CC1CCOC1
| true
|
CC(C)(C)CC1CCCC1
|
C1CCOC1
| 165.214
| 36.9002
| -0.6886
| 3
| 1
| 21
| 69.39
|
NCC(CC#C)S(O)(=O)=O
|
C#CCC(CN)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 163.198
| 37.841
| -0.7752
| 3
| 2
| 19
| 80.39
|
|
CC1(C)OCC2=C1SN=N2
|
CC1(C)OCc2nnsc21
| false
|
CC1(C)CCC2CCCC21
|
C1OCc2snnc21
| 156.21
| 37.724
| 1.3034
| 4
| 0
| 18
| 35.01
|
CC1CNCC2=C1SN=N2
|
CC1CNCc2nnsc21
| false
|
CC1CCCC2CCCC12
|
C1Cc2snnc2CN1
| 155.226
| 40.0307
| 0.7448
| 4
| 1
| 19
| 37.81
|
CC1CC2=C(N1)C(=N)SN2
|
CC1Cc2[nH]sc(=N)c2N1
| false
|
CC1CC2CCC(C)C2C1
|
N=c1s[nH]c2c1NCC2
| 155.226
| 41.3131
| 0.91217
| 3
| 3
| 19
| 51.67
|
OS(=O)(=O)C=CC(=C)C=O
|
C=C(C=O)C=CS(=O)(=O)O
| false
|
CCC(C)CCC(C)(C)C
| 162.166
| 35.8926
| 0.143
| 3
| 1
| 16
| 71.44
|
|
CN(C)CS(=O)(=O)CCO
|
CN(C)CS(=O)(=O)CCO
| true
|
CCCC(C)(C)CC(C)C
| 167.23
| 39.4266
| -1.0874
| 4
| 1
| 23
| 57.61
|
|
CC1=CN=C(S1)N1CCC1
|
Cc1cnc(N2CCC2)s1
| false
|
CC1CCC(C2CCC2)C1
|
c1csc(N2CCC2)n1
| 154.238
| 43.681
| 1.66162
| 3
| 0
| 20
| 16.13
|
NN1CC2CC2N(O)C1=S
|
NN1CC2CC2N(O)C1=S
| true
|
CC1CC2CC2C(C)C1C
|
S=C1NCC2CC2N1
| 159.214
| 39.0119
| -0.4597
| 3
| 2
| 19
| 52.73
|
CC1NC1C1=NSC(=O)N1
|
CC1NC1c1nsc(=O)[nH]1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1[nH]c(C2CN2)ns1
| 157.198
| 38.0734
| -0.1358
| 4
| 2
| 17
| 67.69
|
CCC(=O)NC(=S)NC=N
|
CCC(=O)NC(=S)NC=N
| true
|
CCCC(C)CC(C)CC
| 159.214
| 42.9511
| -0.00583
| 3
| 3
| 19
| 64.98
|
|
S=C1NOC2=CNC=C2N1
|
S=C1NOc2c[nH]cc2N1
| false
|
CC1CCC2CCCC2C1
|
S=C1NOc2c[nH]cc2N1
| 155.182
| 40.7771
| 0.6085
| 2
| 3
| 15
| 49.08
|
NN1CC(O)(C#C)S1(=O)=O
|
C#CC1(O)CN(N)S1(=O)=O
| false
|
CCC1(C)CC(C)C1(C)C
|
O=S1(=O)CCN1
| 162.17
| 33.596
| -2.1727
| 4
| 2
| 16
| 83.63
|
C=CCON1SC=CC1=O
|
C=CCOn1sccc1=O
| false
|
CCCCC1CCCC1C
|
O=c1ccs[nH]1
| 157.194
| 40.223
| 0.5244
| 4
| 0
| 17
| 31.23
|
CC1=C2NCCCC2=NS1
|
Cc1snc2c1NCCC2
| false
|
CC1CCC2CCCCC12
|
c1snc2c1NCCC2
| 154.238
| 43.6617
| 1.80962
| 3
| 1
| 20
| 24.92
|
CC1=C2C(=O)C=NC2=CS1
|
Cc1scc2c1C(=O)C=N2
| false
|
CC1CCC2CCC(C)C12
|
O=C1C=Nc2cscc21
| 151.19
| 41.5385
| 1.95512
| 3
| 0
| 15
| 29.43
|
CN1C(=N)C(=O)N(C)C1=S
|
CN1C(=N)C(=O)N(C)C1=S
| true
|
CC1C(C)C(C)C(C)C1C
|
N=C1NC(=S)NC1=O
| 157.198
| 40.8577
| -0.34763
| 3
| 1
| 17
| 47.4
|
NN=C1CS(=O)(=O)NC=C1
|
NN=C1C=CNS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
N=C1C=CNS(=O)(=O)C1
| 161.186
| 37.6849
| -1.2522
| 4
| 2
| 17
| 84.55
|
COCS(=O)(=O)CC1CC1
|
COCS(=O)(=O)CC1CC1
| true
|
CCCC(C)(C)CC1CC1
|
C1CC1
| 164.226
| 38.3868
| 0.4151
| 3
| 0
| 22
| 43.37
|
COC1=CC(Cl)=C(C)N1N
|
COc1cc(Cl)c(C)n1N
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 160.604
| 40.8814
| 1.17232
| 3
| 1
| 19
| 40.18
|
NCC1=CC(Cl)=CC(N)=N1
|
NCc1cc(Cl)cc(N)n1
| false
|
CCC1CC(C)CC(C)C1
|
c1ccncc1
| 157.604
| 41.5508
| 0.7759
| 3
| 2
| 18
| 64.93
|
CCC(C)C1=NC(=N)SN1
|
CCC(C)c1nc(=N)s[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1nc[nH]s1
| 157.242
| 41.0254
| 1.46417
| 3
| 2
| 21
| 52.53
|
COC(C=C)C1=CN=CS1
|
C=CC(OC)c1cncs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 155.222
| 42.061
| 2.0166
| 3
| 0
| 19
| 22.12
|
CC(C)=CC1=C(O)N=CS1
|
CC(C)=Cc1scnc1O
| false
|
CC(C)CC1CCCC1C
|
c1cscn1
| 155.222
| 43.1038
| 2.2719
| 3
| 1
| 19
| 33.12
|
NN1C=C(Cl)C2=C1NCC2
|
Nn1cc(Cl)c2c1NCC2
| false
|
CC1CC(C)C2CCCC12
|
c1cc2c([nH]1)NCC2
| 157.604
| 41.7861
| 0.8233
| 3
| 2
| 18
| 42.98
|
C1C2NC2CC2=C1SC=C2
|
c1cc2c(s1)CC1NC1C2
| false
|
C1CC2CC3CC3CC2C1
|
c1cc2c(s1)CC1NC1C2
| 151.234
| 42.4387
| 1.1871
| 2
| 1
| 19
| 21.94
|
CC1C(C=CS1(=O)=O)=NO
|
CC1C(=NO)C=CS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
N=C1C=CS(=O)(=O)C1
| 161.182
| 36.7433
| 0.1472
| 4
| 1
| 17
| 66.73
|
CC1=C(C=CS1(=O)=O)C#C
|
C#CC1=C(C)S(=O)(=O)C=C1
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)C=CC=C1
| 154.19
| 39.5928
| 0.8357
| 2
| 0
| 16
| 34.14
|
OC(=O)C(=C)C1=NC=CS1
|
C=C(C(=O)O)c1nccs1
| false
|
CC(C)C(C)C1CCCC1
|
c1cscn1
| 155.178
| 38.7838
| 1.2409
| 3
| 1
| 15
| 50.19
|
CCOC1=CC(N)=C(N)S1
|
CCOc1cc(N)c(N)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 158.226
| 44.3128
| 1.3112
| 4
| 2
| 20
| 61.27
|
CC=NN(C)C(=S)N(C)O
|
CC=NN(C)C(=S)N(C)O
| true
|
CCCC(C)C(C)C(C)C
| 161.23
| 44.0765
| 0.5298
| 3
| 1
| 21
| 39.07
|
|
C=C1C=CCCOS1(=O)=O
|
C=C1C=CCCOS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
C=C1C=CCCOS1(=O)=O
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
O=CC1C2NNC(=S)NC12
|
O=CC1C2NNC(=S)NC12
| true
|
CCC1C2CCC(C)CC12
|
S=C1NNC2CC2N1
| 157.198
| 39.1351
| -1.4654
| 3
| 3
| 17
| 53.16
|
CC(O)C=CCNC(N)=S
|
CC(O)C=CCNC(N)=S
| true
|
CC(C)CCCCC(C)C
| 160.242
| 45.6089
| -0.2434
| 2
| 3
| 22
| 58.28
|
|
CON=C(N)CS(C)(=O)=O
|
CON=C(N)CS(C)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 166.202
| 38.3422
| -1.0504
| 4
| 1
| 20
| 81.75
|
|
CN1SC=C(CCO)C1=O
|
Cn1scc(CCO)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 159.21
| 40.3498
| -0.0184
| 4
| 1
| 19
| 42.23
|
CCC(C)CS(=O)(=O)C#N
|
CCC(C)CS(=O)(=O)C#N
| true
|
CCC(C)CC(C)(C)CC
| 161.226
| 38.8548
| 0.92838
| 3
| 0
| 21
| 57.93
|
|
CCC1C(CS1(=O)=O)NC
|
CCC1C(NC)CS1(=O)=O
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCC1
| 163.242
| 40.7135
| -0.2186
| 3
| 1
| 23
| 46.17
|
NCC1NC2=C(O)SC=C12
|
NCC1Nc2c1csc2O
| false
|
CCC1CC2C(C)CCC12
|
c1scc2c1CN2
| 156.21
| 41.4019
| 0.879
| 4
| 3
| 18
| 58.28
|
NC(=S)NC1CNC1C=C
|
C=CC1NCC1NC(N)=S
| false
|
CCC1CCC1CC(C)C
|
C1CNC1
| 157.242
| 45.6968
| -0.654
| 2
| 3
| 21
| 50.08
|
C=CC12OC1C=CS2(=O)=O
|
C=CC12OC1C=CS2(=O)=O
| true
|
CCC12CC1CCC2(C)C
|
O=S1(=O)C=CC2OC21
| 158.178
| 35.8608
| 0.2096
| 3
| 0
| 16
| 46.67
|
O=S1(=O)NCC(CN1)C#C
|
C#CC1CNS(=O)(=O)NC1
| false
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)NCCCN1
| 160.198
| 37.2482
| -1.3266
| 2
| 2
| 18
| 58.2
|
CCCOCC1=NC=CS1
|
CCCOCc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 157.238
| 42.061
| 2.0697
| 3
| 0
| 21
| 22.12
|
CN1C(N)=CS(=O)(=O)C1=O
|
CN1C(=O)S(=O)(=O)C=C1N
| false
|
CC1CC(C)(C)C(C)C1C
|
O=C1NC=CS1(=O)=O
| 162.17
| 34.3492
| -0.7758
| 4
| 1
| 16
| 80.47
|
CC=CC1=C(Cl)C=C(O)O1
|
CC=Cc1oc(O)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1ccoc1
| 158.584
| 40.0908
| 2.6717
| 2
| 1
| 17
| 33.37
|
O=C1C=CC2N1CS2(=O)=O
|
O=C1C=CC2N1CS2(=O)=O
| true
|
CC1CCC2C1CC2(C)C
|
O=C1C=CC2N1CS2(=O)=O
| 159.166
| 33.5608
| -0.9032
| 3
| 0
| 15
| 54.45
|
CC=CC1(C)CNS1(=O)=O
|
CC=CC1(C)CNS1(=O)=O
| true
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCN1
| 161.226
| 40.1415
| 0.2542
| 2
| 1
| 21
| 46.17
|
CC1=NSN=C1C(N)CO
|
Cc1nsnc1C(N)CO
| false
|
CCC(C)C1CCCC1C
|
c1cnsn1
| 159.214
| 38.6602
| -0.16138
| 5
| 2
| 19
| 72.03
|
CC1=CC2=C(C1)SNC2=O
|
CC1=Cc2c(s[nH]c2=O)C1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH]sc2c1C=CC2
| 153.206
| 42.2947
| 1.3958
| 2
| 1
| 17
| 32.86
|
NC1=C2NS(=O)(=O)C2=CO1
|
Nc1occ2c1NS2(=O)=O
| false
|
CC1CCC2C1CC2(C)C
|
O=S1(=O)Nc2cocc21
| 160.154
| 33.9289
| -0.024
| 4
| 2
| 14
| 85.33
|
CC1=CC2=C(SC=N2)N1O
|
Cc1cc2ncsc2n1O
| false
|
CC1CC2CCCC2C1C
|
c1cc2ncsc2[nH]1
| 154.194
| 39.5315
| 1.64352
| 4
| 1
| 16
| 38.05
|
NC1=NSC=C1C(=C)C#N
|
C=C(C#N)c1csnc1N
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 151.194
| 41.1734
| 1.26208
| 4
| 1
| 15
| 62.7
|
NN(C(C=C)C=C)C(N)=S
|
C=CC(C=C)N(N)C(N)=S
| false
|
CCC(CC)C(C)C(C)C
| 157.242
| 46.9938
| 0.1463
| 2
| 2
| 21
| 55.28
|
|
NCC1=CSC(=O)N1C=N
|
N=Cn1c(CN)csc1=O
| false
|
CCC1CCC(C)C1CC
|
O=c1[nH]ccs1
| 157.198
| 40.6521
| -0.17633
| 5
| 2
| 17
| 71.87
|
ONC(=S)NC1(CC1)C=C
|
C=CC1(NC(=S)NO)CC1
| false
|
CCC(C)CC1(CC)CC1
|
C1CC1
| 158.226
| 42.8179
| 0.5583
| 2
| 3
| 20
| 44.29
|
CCC(C)(C)S(=O)(=O)NC
|
CCC(C)(C)S(=O)(=O)NC
| true
|
CCC(C)(C)C(C)(C)CC
| 165.258
| 42.3495
| 0.7242
| 2
| 1
| 25
| 46.17
|
|
NCC1=NNS(=O)(=O)C1=C
|
C=C1C(CN)=NNS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
C=C1C=NNS1(=O)=O
| 161.186
| 37.6849
| -1.2522
| 4
| 2
| 17
| 84.55
|
C1C2CC1C1=NSN=C1C2
|
C1c2nsnc2C2CC1C2
| false
|
C1CC2CC3CC(C3)C2C1
|
C1c2nsnc2C2CC1C2
| 152.222
| 39.078
| 1.5878
| 3
| 0
| 18
| 25.78
|
CCCC1=CSC(NC)=N1
|
CCCc1csc(NC)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 156.254
| 45.6557
| 2.1373
| 3
| 1
| 22
| 24.92
|
S=C1NCC2CCC(C2)N1
|
S=C1NCC2CCC(C2)N1
| true
|
CC1CCC2CCC(C1)C2
|
S=C1NCC2CCC(C2)N1
| 156.254
| 44.8654
| 0.6328
| 1
| 2
| 22
| 24.06
|
O=S1(=O)CON=CC1C#C
|
C#CC1C=NOCS1(=O)=O
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)CC=NOC1
| 159.166
| 35.9848
| -0.6235
| 4
| 0
| 15
| 55.73
|
CC(C#C)C1=NNSC1=O
|
C#CC(C)c1n[nH]sc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1cn[nH]s1
| 154.194
| 39.9827
| 0.5681
| 3
| 1
| 16
| 45.75
|
C=CC1CS(=O)(=O)C2CN12
|
C=CC1CS(=O)(=O)C2CN12
| true
|
CCC1CC(C)(C)C2CC12
|
O=S1(=O)CCN2CC21
| 159.21
| 38.2658
| -0.3889
| 3
| 0
| 19
| 37.15
|
ClC1=CN(N=C)N=CC1=O
|
C=Nn1cc(Cl)c(=O)cn1
| false
|
CCC1CCC(C)C(C)C1
|
O=c1cc[nH]nc1
| 157.56
| 38.454
| 0.3604
| 4
| 0
| 14
| 47.25
|
O=S1(=O)CCNCCCO1
|
O=S1(=O)CCNCCCO1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)CCNCCCO1
| 165.214
| 37.2255
| -0.6739
| 4
| 1
| 21
| 55.4
|
CCC(C)NC1=NSC=C1
|
CCC(C)Nc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 156.254
| 45.4897
| 2.3535
| 3
| 1
| 22
| 24.92
|
CC(C)=C1CCOS1(=O)=O
|
CC(C)=C1CCOS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
C=C1CCOS1(=O)=O
| 162.21
| 37.8628
| 1.0304
| 3
| 0
| 20
| 43.37
|
CC1=CSC(CC=O)=C1Cl
|
Cc1csc(CC=O)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 174.652
| 43.834
| 2.45132
| 2
| 0
| 17
| 17.07
|
CC1CC(CS1(=O)=O)C=O
|
CC1CC(C=O)CS1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CCCC1
| 162.21
| 37.4198
| 0.0085
| 3
| 0
| 20
| 51.21
|
CN1C=CC(Cl)=C(N)C1=O
|
Cn1ccc(Cl)c(N)c1=O
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cccc[nH]1
| 158.588
| 41.1054
| 0.6209
| 3
| 1
| 17
| 48.02
|
CC(=N)N=C1NC(O)=CS1
|
CC(=N)N=c1[nH]c(O)cs1
| false
|
CC(C)CC1CCC(C)C1
|
N=c1[nH]ccs1
| 157.198
| 39.2982
| 0.67967
| 3
| 3
| 17
| 72.23
|
CC(=C)C1CCNS1(=O)=O
|
C=C(C)C1CCNS1(=O)=O
| false
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CCCN1
| 161.226
| 40.1415
| 0.2542
| 2
| 1
| 21
| 46.17
|
NC(=O)CCC1=NN=CS1
|
NC(=O)CCc1nncs1
| false
|
CC(C)CCC1CCCC1
|
c1nncs1
| 157.198
| 37.4244
| -0.044
| 4
| 1
| 17
| 68.87
|
CC1=NSC(=O)N1C1CC1
|
Cc1nsc(=O)n1C1CC1
| false
|
CC1CCC(C)C1C1CC1
|
O=c1sncn1C1CC1
| 156.21
| 39.382
| 0.94812
| 4
| 0
| 18
| 34.89
|
O=S1(=O)CC(C#N)C1C#C
|
C#CC1C(C#N)CS1(=O)=O
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCC1
| 155.178
| 35.5108
| -0.44362
| 3
| 0
| 15
| 57.93
|
CC1=C(C(N)=N)C(N)=CS1
|
Cc1scc(N)c1C(=N)N
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 155.226
| 44.4845
| 0.92279
| 3
| 3
| 19
| 75.89
|
CN1SC(=NCC=C)N=C1
|
C=CCN=c1ncn(C)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1nc[nH]s1
| 155.226
| 41.712
| 0.5683
| 4
| 0
| 19
| 30.18
|
OCC1=CN2N=CN=C2S1
|
OCc1cn2ncnc2s1
| false
|
CCC1CC2CCCC2C1
|
c1nc2sccn2n1
| 155.182
| 36.7868
| 0.2831
| 5
| 1
| 15
| 50.42
|
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