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=NC(=NS1)C(C)(C)C
|
Cc1nc(C(C)(C)C)ns1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1ncsn1
| 156.254
| 43.346
| 2.14402
| 3
| 0
| 22
| 25.78
|
CN1C=NC2=C1C(N)=CS2
|
Cn1cnc2scc(N)c21
| false
|
CC1CCC2CCC(C)C12
|
c1nc2sccc2[nH]1
| 153.21
| 43.0034
| 1.217
| 4
| 1
| 17
| 43.84
|
N=C1CC2CC2NC(=S)N1
|
N=C1CC2CC2NC(=S)N1
| true
|
CC1CC(C)CC2CC2C1
|
N=C1CC2CC2NC(=S)N1
| 155.226
| 43.1081
| 0.21997
| 2
| 3
| 19
| 47.91
|
COC(C)C1=C(Cl)C=CS1
|
COC(C)c1sccc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 176.668
| 44.753
| 3.1089
| 2
| 0
| 19
| 9.23
|
CC1=CC(N)=CN1C(N)=S
|
Cc1cc(N)cn1C(N)=S
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cc[nH]c1
| 155.226
| 45.7648
| 0.47042
| 3
| 2
| 19
| 56.97
|
C=CC1=NSC(CC=O)=N1
|
C=Cc1nsc(CC=O)n1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 154.194
| 39.768
| 0.9225
| 4
| 0
| 16
| 42.85
|
C1NC2=CSC=C2CC=C1
|
C1=CCc2cscc2NC1
| false
|
C1CCC2CCCC2CC1
|
C1=CCc2cscc2NC1
| 151.234
| 45.6527
| 2.2723
| 2
| 1
| 19
| 12.03
|
CC1C(O)S(=O)(=O)C1CO
|
CC1C(O)S(=O)(=O)C1CO
| true
|
CCC1C(C)C(C)C1(C)C
|
O=S1(=O)CCC1
| 166.198
| 34.9644
| -1.2698
| 4
| 2
| 20
| 74.6
|
CC(C#C)N(C)C(=S)NN
|
C#CC(C)N(C)C(=S)NN
| false
|
CCC(C)C(C)C(C)CC
| 157.242
| 45.9791
| -0.3119
| 2
| 2
| 21
| 41.29
|
|
NS(=O)(=O)N1CC1CC=C
|
C=CCC1CN1S(N)(=O)=O
| false
|
CCCC1CC1C(C)(C)C
|
C1CN1
| 162.214
| 38.4152
| -0.5498
| 2
| 1
| 20
| 63.17
|
CC1(C)NNS(=O)(=O)C1=C
|
C=C1C(C)(C)NNS1(=O)=O
| false
|
CC1C(C)(C)CCC1(C)C
|
C=C1CNNS1(=O)=O
| 162.214
| 38.4102
| -0.2837
| 3
| 2
| 20
| 58.2
|
CC1=CC2=C(NC(=O)O2)S1
|
Cc1cc2oc(=O)[nH]c2s1
| false
|
CC1CC2CC(C)CC2C1
|
O=c1[nH]c2sccc2o1
| 155.178
| 39.4487
| 1.49102
| 3
| 1
| 15
| 46
|
O=S1(=O)C=CCCON=C1
|
O=S1(=O)C=CCCON=C1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)C=CCCON=C1
| 161.182
| 37.1208
| 0.2785
| 4
| 0
| 17
| 55.73
|
CN1SC(=O)C(=C1)C(C)=O
|
CC(=O)c1cn(C)sc1=O
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1cc[nH]s1
| 157.194
| 39.5645
| 0.6494
| 4
| 0
| 17
| 39.07
|
OC(C1CC1)C1=NN=CS1
|
OC(c1nncs1)C1CC1
| false
|
CC(C1CCCC1)C1CC1
|
c1nnc(CC2CC2)s1
| 156.21
| 37.5928
| 0.9815
| 4
| 1
| 18
| 46.01
|
CCS(=O)(=O)C(C=O)C=O
|
CCS(=O)(=O)C(C=O)C=O
| true
|
CCC(CC)C(C)(C)CC
| 164.182
| 35.3768
| -0.8125
| 4
| 0
| 18
| 68.28
|
|
CC(C)(CO)OS(C)(=O)=O
|
CC(C)(CO)OS(C)(=O)=O
| true
|
CCC(C)(C)CC(C)(C)C
| 168.214
| 37.0936
| -0.2665
| 4
| 1
| 22
| 63.6
|
|
CCC1CC(C)(C)S1(=O)=O
|
CCC1CC(C)(C)S1(=O)=O
| true
|
CCC1CC(C)(C)C1(C)C
|
O=S1(=O)CCC1
| 162.254
| 41.6948
| 1.3621
| 2
| 0
| 24
| 34.14
|
CC=CC1=NSC(C=O)=N1
|
CC=Cc1nsc(C=O)n1
| false
|
CCCC1CCC(CC)C1
|
c1ncsn1
| 154.194
| 40.0045
| 1.3837
| 4
| 0
| 16
| 42.85
|
NC1CC2=CC=CC(Cl)=C12
|
NC1Cc2cccc(Cl)c21
| false
|
CC1CCCC2CC(C)C12
|
c1ccc2c(c1)CC2
| 153.612
| 42.0844
| 1.8959
| 1
| 1
| 18
| 26.02
|
CC12NC(C3NC13)S2(=O)=O
|
CC12NC(C3NC31)S2(=O)=O
| false
|
CC1(C)C2CC1(C)C1CC21
|
O=S1(=O)C2NC1C1NC12
| 160.198
| 34.9602
| -1.5993
| 4
| 2
| 18
| 68.11
|
C1CC2=C3CON=C3SN12
|
C1ON=C2SN3CCC3=C12
| false
|
C1CC2CC3CCC3C2C1
|
C1ON=C2SN3CCC3=C12
| 154.194
| 39.327
| 0.9517
| 4
| 0
| 16
| 24.83
|
CCC(NC)C1=NC=NS1
|
CCC(NC)c1ncns1
| false
|
CCC(CC)C1CCCC1
|
c1ncsn1
| 157.242
| 42.0007
| 1.2086
| 4
| 1
| 21
| 37.81
|
CNCC1C2CNC(=S)N12
|
CNCC1C2CNC(=S)N12
| true
|
CCCC1C2CCC(C)C12
|
S=C1NCC2CN12
| 157.242
| 43.9424
| -0.8533
| 2
| 2
| 21
| 27.07
|
NCC1CC1C1=NN=CS1
|
NCC1CC1c1nncs1
| false
|
CCC1CC1C1CCCC1
|
c1nnc(C2CC2)s1
| 155.226
| 39.8114
| 0.6003
| 4
| 1
| 19
| 51.8
|
CS(=O)(=O)C1=CC=CC1=O
|
CS(=O)(=O)C1=CC=CC1=O
| true
|
CC1CCCC1C(C)(C)C
|
O=C1C=CC=C1
| 158.178
| 37.0738
| 0.0538
| 3
| 0
| 16
| 51.21
|
CC1CC(OC=O)S1(=O)=O
|
CC1CC(OC=O)S1(=O)=O
| true
|
CCCC1CC(C)C1(C)C
|
O=S1(=O)CCC1
| 164.182
| 33.9358
| -0.3075
| 4
| 0
| 18
| 60.44
|
C1NCC(=C1)C1=CN=CS1
|
C1=C(c2cncs2)CNC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=C(c2cncs2)CNC1
| 152.222
| 42.9607
| 1.1297
| 3
| 1
| 18
| 24.92
|
CC=CC(=C)NC(=S)NN
|
C=C(C=CC)NC(=S)NN
| false
|
CCCC(C)CC(C)CC
| 157.242
| 47.0108
| 0.414
| 2
| 3
| 21
| 50.08
|
|
COC(=O)C1=CC(C)=CS1
|
COC(=O)c1cc(C)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 156.206
| 40.3955
| 1.84312
| 3
| 0
| 18
| 26.3
|
CC1CNC(=S)NC(=O)C1
|
CC1CNC(=S)NC(=O)C1
| true
|
CC1CCC(C)CC(C)C1
|
O=C1CCCNC(=S)N1
| 158.226
| 42.5244
| 0.0169
| 2
| 2
| 20
| 41.13
|
CC1NCC2=C(O)SN=C12
|
CC1NCc2c1nsc2O
| false
|
CC1CCC2C(C)CCC12
|
c1snc2c1CNC2
| 156.21
| 39.0335
| 1.0129
| 4
| 2
| 18
| 45.15
|
CC1(O)C2CC(O2)S1(=O)=O
|
CC1(O)C2CC(O2)S1(=O)=O
| true
|
CC1(C)C2CC(C2)C1(C)C
|
O=S1(=O)CC2CC1O2
| 164.182
| 32.8216
| -0.7617
| 4
| 1
| 18
| 63.6
|
CC1=NSN2CC(=O)N=C12
|
CC1=NSN2CC(=O)N=C12
| true
|
CC1CC2CCC(C)C2C1
|
O=C1CN2SN=CC2=N1
| 155.182
| 39.848
| 0.2648
| 4
| 0
| 15
| 45.03
|
NC1=NC2C(O)C1S2(=O)=O
|
NC1=NC2C(O)C1S2(=O)=O
| true
|
CC1CC2C(C)C1C2(C)C
|
O=S1(=O)C2C=NC1C2
| 162.17
| 34.125
| -2.1588
| 5
| 2
| 16
| 92.75
|
CC1C2CC1C1=NSN=C21
|
CC1C2CC1c1nsnc12
| false
|
CC1C2CC1C1CCCC21
|
C1C2CC1c1nsnc12
| 152.222
| 39.172
| 1.7587
| 3
| 0
| 18
| 25.78
|
CC1CC(CS(O)(=O)=O)C1
|
CC1CC(CS(=O)(=O)O)C1
| false
|
CC1CC(CC(C)(C)C)C1
|
C1CCC1
| 164.226
| 38.3036
| 0.9203
| 2
| 1
| 22
| 54.37
|
O=C(N1CC1)C1=CN=NS1
|
O=C(c1cnns1)N1CC1
| false
|
CC(C1CCCC1)C1CC1
|
O=C(c1cnns1)N1CC1
| 155.182
| 35.8125
| -0.0061
| 4
| 0
| 15
| 45.86
|
CC1=CC(Cl)=C(Cl)C(N)=N1
|
Cc1cc(Cl)c(Cl)c(N)n1
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccncc1
| 177.034
| 43.4064
| 2.27902
| 2
| 1
| 16
| 38.91
|
CC(=C)COS(=O)(=O)C#C
|
C#CS(=O)(=O)OCC(=C)C
| false
|
CCC(C)(C)CCC(C)C
| 160.194
| 38.5188
| 0.4996
| 3
| 0
| 18
| 43.37
|
|
COCCN(N=C)C(N)=S
|
C=NN(CCOC)C(N)=S
| false
|
CCCCC(CC)C(C)C
| 161.23
| 44.9164
| -0.206
| 3
| 1
| 21
| 50.85
|
|
CC1C2N1C=NOS2(=O)=O
|
CC1C2N1C=NOS2(=O)=O
| true
|
CC1C2CCCC(C)(C)C12
|
O=S1(=O)ON=CN2CC21
| 162.17
| 33.5858
| -0.6801
| 5
| 0
| 16
| 58.74
|
CC1C2NS(=O)(=O)C1C2=O
|
CC1C2NS(=O)(=O)C1C2=O
| true
|
CC1C2CC(C)(C)C1C2C
|
O=C1C2CC1S(=O)(=O)N2
| 161.182
| 33.8025
| -1.1246
| 3
| 1
| 17
| 63.24
|
ON1C2CC2C=NNC1=S
|
ON1C(=S)NN=CC2CC21
| false
|
CC1CCCC2CC2C1C
|
S=C1NN=CC2CC2N1
| 157.198
| 39.7462
| -0.06
| 3
| 2
| 17
| 47.86
|
CCC1=CC2=C(N1)SC=C2
|
CCc1cc2ccsc2[nH]1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ccsc2[nH]1
| 151.234
| 45.5537
| 2.7918
| 1
| 1
| 19
| 15.79
|
NCCC1=C(CO)SN=N1
|
NCCc1nnsc1CO
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 159.214
| 38.5902
| -0.4684
| 5
| 2
| 19
| 72.03
|
CC1(CC1)N1SC=CC1=O
|
CC1(n2sccc2=O)CC1
| false
|
CC1CCCC1C1(C)CC1
|
O=c1ccsn1C1CC1
| 155.222
| 41.461
| 1.4188
| 3
| 0
| 19
| 22
|
OCC=CCC1=NSC=N1
|
OCC=CCc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 156.21
| 39.8388
| 0.6291
| 4
| 1
| 18
| 46.01
|
O=S1(=O)CC2(C1)CC=NN2
|
O=S1(=O)CC2(CC=NN2)C1
| false
|
CC1(C)CC2(CCCC2)C1
|
O=S1(=O)CC2(CC=NN2)C1
| 160.198
| 37.6295
| -0.8673
| 4
| 1
| 18
| 58.53
|
CC1=C(SC=C1Cl)C1CC1
|
Cc1c(Cl)csc1C1CC1
| false
|
CC1CCC(C2CC2)C1C
|
c1csc(C2CC2)c1
| 172.68
| 46.041
| 3.58732
| 1
| 0
| 19
| 0
|
C(CC1=NSN=C1)C1CN1
|
c1nsnc1CCC1CN1
| false
|
C1CCC(CCC2CC2)C1
|
c1nsnc1CCC1CN1
| 155.226
| 40.0207
| 0.4425
| 4
| 1
| 19
| 47.72
|
CC=CC1=CC(=N)N(C)S1
|
CC=Cc1cc(=N)n(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1ccs[nH]1
| 154.238
| 43.8527
| 1.59917
| 3
| 1
| 20
| 28.78
|
C=CC(=O)CS(=O)(=O)C=C
|
C=CC(=O)CS(=O)(=O)C=C
| true
|
CCC(C)CC(C)(C)CC
| 160.194
| 39.1878
| 0.2998
| 3
| 0
| 18
| 51.21
|
|
NC1=CC=C(CC2CC2)S1
|
Nc1ccc(CC2CC2)s1
| false
|
CC1CCC(CC2CC2)C1
|
c1csc(CC2CC2)c1
| 153.25
| 45.1594
| 2.2828
| 2
| 1
| 21
| 26.02
|
NC1=NC(C=CC#C)=NS1
|
C#CC=Cc1nsc(N)n1
| false
|
CCCCC1CCC(C)C1
|
c1ncsn1
| 151.194
| 42.1884
| 0.7667
| 4
| 1
| 15
| 51.8
|
CN1SC(C)=C(C#C)C1=O
|
C#Cc1c(C)sn(C)c1=O
| false
|
CCC1C(C)CC(C)C1C
|
O=c1ccs[nH]1
| 153.206
| 42.232
| 0.73652
| 3
| 0
| 17
| 22
|
CCC(O)C(=C)S(N)(=O)=O
|
C=C(C(O)CC)S(N)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 165.214
| 38.545
| -0.4405
| 3
| 2
| 21
| 80.39
|
|
CN1CC1(C)S(=O)(=O)C#N
|
CN1CC1(C)S(=O)(=O)C#N
| true
|
CCC(C)(C)C1(C)CC1C
|
C1CN1
| 160.198
| 35.5678
| -0.45612
| 4
| 0
| 18
| 60.94
|
NC1=C(Cl)C(C=C)=NN1O
|
C=Cc1nn(O)c(N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cn[nH]c1
| 159.576
| 38.9249
| 0.999
| 4
| 2
| 16
| 64.07
|
CC(C)OC1=CSC(O)=C1
|
CC(C)Oc1csc(O)c1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 158.222
| 41.7478
| 2.2409
| 3
| 1
| 20
| 29.46
|
CC1CC=CS(=O)(=O)C1=C
|
C=C1C(C)CC=CS1(=O)=O
| false
|
CC1CCCC(C)(C)C1C
|
C=C1CCC=CS1(=O)=O
| 158.222
| 40.9808
| 1.4684
| 2
| 0
| 20
| 34.14
|
C#CC#CCC1=NN=NS1
|
C#CC#CCc1nnns1
| false
|
CCCCCC1CCCC1
|
c1nnns1
| 149.178
| 38.017
| 0.1122
| 4
| 0
| 13
| 38.67
|
CC1=C(N)C2=NSC=C2O1
|
Cc1oc2csnc2c1N
| false
|
CC1CC2CCCC2C1C
|
c1cc2nscc2o1
| 154.194
| 41.0354
| 1.77992
| 4
| 1
| 16
| 52.05
|
O=CC1=CCC2=NSN=C12
|
O=CC1=CCc2nsnc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2nsnc2C1
| 152.178
| 37.654
| 0.6765
| 4
| 0
| 14
| 42.85
|
NC(=S)NC1=CC=CC1=O
|
NC(=S)NC1=CC=CC1=O
| true
|
CC(C)CC1CCCC1C
|
O=C1C=CC=C1
| 154.194
| 42.1511
| -0.1576
| 2
| 2
| 16
| 55.12
|
CC(C=C)C1=C(C)SC=C1
|
C=CC(C)c1ccsc1C
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 152.262
| 47.668
| 3.34602
| 1
| 0
| 22
| 0
|
CN1C(CN)C(=C)NC1=S
|
C=C1NC(=S)N(C)C1CN
| false
|
CCC1C(C)CC(C)C1C
|
C=C1CNC(=S)N1
| 157.242
| 45.4791
| -0.3527
| 2
| 2
| 21
| 41.29
|
CN1C2C(N)CC2NC1=S
|
CN1C(=S)NC2CC(N)C21
| false
|
CC1CC2CC(C)C2C1C
|
S=C1NC2CCC2N1
| 157.242
| 43.6651
| -0.7255
| 2
| 2
| 21
| 41.29
|
CC1=C2C=C(O)SC2=NO1
|
Cc1onc2sc(O)cc12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2conc2s1
| 155.178
| 38.2878
| 1.90332
| 4
| 1
| 15
| 46.26
|
CCNC1=NSC=C1CN
|
CCNc1nscc1CN
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.242
| 44.1691
| 1.0336
| 4
| 2
| 21
| 50.94
|
O=S1(=O)C=C2OCOC2=C1
|
O=S1(=O)C=C2OCOC2=C1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)C=C2OCOC2=C1
| 160.15
| 32.1228
| 0.1019
| 4
| 0
| 14
| 52.6
|
O=NC=C1NS(=O)(=O)C=C1
|
O=NC=C1C=CS(=O)(=O)N1
| false
|
CCCC1CCC(C)(C)C1
|
C=C1C=CS(=O)(=O)N1
| 160.154
| 35.0735
| 0.0409
| 4
| 1
| 14
| 75.6
|
CC1=NC(O)=C(CC#N)S1
|
Cc1nc(O)c(CC#N)s1
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 154.194
| 37.8328
| 1.2232
| 4
| 1
| 16
| 56.91
|
CC1=C2CCON2C(=O)S1
|
Cc1sc(=O)n2c1CCO2
| false
|
CC1CC(C)C2CCCC12
|
O=c1scc2n1OCC2
| 157.194
| 38.467
| 0.20292
| 4
| 0
| 17
| 31.23
|
C1C=CON2SC=NC2=N1
|
C1=CON2SC=NC2=NC1
| false
|
C1CCC2CCCC2CC1
|
C1=CON2SC=NC2=NC1
| 155.182
| 40.449
| 0.7934
| 5
| 0
| 15
| 37.19
|
CN1CCC1C1=CSC=C1
|
CN1CCC1c1ccsc1
| false
|
CC1CCC1C1CCCC1
|
c1cc(C2CCN2)cs1
| 153.25
| 44.307
| 2.1247
| 2
| 0
| 21
| 3.24
|
O=S1(=O)CCC(=C1)C1CC1
|
O=S1(=O)C=C(C2CC2)CC1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)C=C(C2CC2)CC1
| 158.222
| 39.2108
| 1.0988
| 2
| 0
| 20
| 34.14
|
CC(=C)CN(O)C(=S)NN
|
C=C(C)CN(O)C(=S)NN
| false
|
CCC(C)C(C)CC(C)C
| 161.23
| 43.2276
| 0.0019
| 3
| 3
| 21
| 61.52
|
|
NC(=S)N1C=CC(Cl)=C1N
|
NC(=S)n1ccc(Cl)c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 175.644
| 46.0378
| 0.8154
| 3
| 2
| 16
| 56.97
|
CCN1C=C(N)C(Cl)=C1O
|
CCn1cc(N)c(Cl)c1O
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 160.604
| 41.1932
| 1.4492
| 3
| 2
| 19
| 51.18
|
CC(NC(N)=S)=CCC#C
|
C#CCC=C(C)NC(N)=S
| false
|
CCCCC(C)CC(C)C
| 154.238
| 47.1281
| 0.7467
| 1
| 2
| 20
| 38.05
|
|
N#CC1=CN=C2SC=CN12
|
N#Cc1cnc2sccn12
| false
|
CCC1CCC2CCCC12
|
c1cn2ccsc2n1
| 149.178
| 37.784
| 1.26748
| 4
| 0
| 13
| 41.09
|
CNC1CS(=O)(=O)OC=C1
|
CNC1C=COS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCC=CO1
| 163.198
| 36.8595
| -0.5519
| 4
| 1
| 19
| 55.4
|
CC1=CSC2=C1C(=O)CC2
|
Cc1csc2c1C(=O)CC2
| false
|
CC1CCC2CCC(C)C12
|
O=C1CCc2sccc21
| 152.218
| 41.7075
| 2.18542
| 2
| 0
| 18
| 17.07
|
CNC1=C(NC)SC(=O)N1
|
CNc1[nH]c(=O)sc1NC
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 159.214
| 44.0331
| 0.5198
| 4
| 3
| 19
| 56.92
|
CC=CC1=NC(N)=C(C)S1
|
CC=Cc1nc(N)c(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1cscn1
| 154.238
| 45.9714
| 2.06682
| 3
| 1
| 20
| 38.91
|
OC1C(=C)CC2=C1SC=N2
|
C=C1Cc2ncsc2C1O
| false
|
CC1CC2CCCC2C1C
|
C=C1Cc2ncsc2C1
| 153.206
| 39.9178
| 1.2888
| 3
| 1
| 17
| 33.12
|
CC1CN=CN(C)C(=S)N1
|
CC1CN=CN(C)C(=S)N1
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NC=NCCN1
| 157.242
| 46.3177
| 0.2231
| 2
| 1
| 21
| 27.63
|
NC1C2CN2S(=O)(=O)C1=C
|
C=C1C(N)C2CN2S1(=O)=O
| false
|
CC1C2CC2C(C)(C)C1C
|
C=C1CC2CN2S1(=O)=O
| 160.198
| 36.5292
| -1.145
| 3
| 1
| 18
| 63.17
|
CCNC1=C(C)SC(O)=C1
|
CCNc1cc(O)sc1C
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 157.238
| 44.8845
| 2.19392
| 3
| 2
| 21
| 32.26
|
OC1=CN(N2CC2)C(=N)S1
|
N=c1sc(O)cn1N1CC1
| false
|
CC1CC(C)C(C2CC2)C1
|
N=c1sccn1N1CC1
| 157.198
| 37.7795
| -0.31373
| 5
| 2
| 17
| 52.02
|
NC=C1CNN=CS1(=O)=O
|
NC=C1CNN=CS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
C=C1CNN=CS1(=O)=O
| 161.186
| 37.6849
| -1.2522
| 5
| 2
| 17
| 84.55
|
CC(C)CNC1=CSC=C1
|
CC(C)CNc1ccsc1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 155.266
| 47.6467
| 2.816
| 2
| 1
| 23
| 12.03
|
NN(C(N)=S)C(=O)C1CC1
|
NC(=S)N(N)C(=O)C1CC1
| false
|
CC(C)C(C)C(C)C1CC1
|
C1CC1
| 159.214
| 40.5428
| -0.6577
| 3
| 2
| 19
| 72.35
|
CCONC1=NSC(C)=C1
|
CCONc1cc(C)sn1
| false
|
CCCCC1CCC(C)C1
|
c1cnsc1
| 158.226
| 42.0997
| 1.81492
| 4
| 1
| 20
| 34.15
|
CNC1CN=CNS1(=O)=O
|
CNC1CN=CNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCN=CN1
| 163.202
| 38.2622
| -1.5068
| 4
| 2
| 19
| 70.56
|
CN1C(=C)NC(=O)S1(=O)=O
|
C=C1NC(=O)S(=O)(=O)N1C
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1NC(=O)S(=O)(=O)N1
| 162.17
| 34.3545
| -0.5576
| 3
| 1
| 16
| 66.48
|
OC1CC=CC2=NSC=C12
|
OC1CC=Cc2nscc21
| false
|
CC1CCCC2CCCC12
|
C1=Cc2nscc2CC1
| 153.206
| 40.7248
| 1.5934
| 3
| 1
| 17
| 33.12
|
CC1=CC(Cl)=C(O1)C1CO1
|
Cc1cc(Cl)c(C2CO2)o1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1coc(C2CO2)c1
| 158.584
| 37.148
| 2.31272
| 2
| 0
| 17
| 25.67
|
NN=CCC1=NC(O)=CS1
|
NN=CCc1nc(O)cs1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 157.198
| 40.1622
| 0.3357
| 5
| 2
| 17
| 71.5
|
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