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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COS(=O)(=O)C#CC(N)=N
|
COS(=O)(=O)C#CC(=N)N
| false
|
CCC(C)(C)CCC(C)C
| 162.17
| 35.6189
| -1.14053
| 4
| 2
| 16
| 93.24
|
|
CCS(=O)(=O)CC(=C)C=C
|
C=CC(=C)CS(=O)(=O)CC
| false
|
CCC(C)CC(C)(C)CC
| 160.238
| 43.6648
| 1.1633
| 2
| 0
| 22
| 34.14
|
|
COCC1=CSC(=N)N1C
|
COCc1csc(=N)n1C
| false
|
CCCC1CCC(C)C1C
|
N=c1[nH]ccs1
| 158.226
| 39.8577
| 0.71247
| 4
| 1
| 20
| 38.01
|
CN1CS(=O)(=O)C1C1CN1
|
CN1CS(=O)(=O)C1C1CN1
| true
|
CC1CC(C)(C)C1C1CC1
|
O=S1(=O)CNC1C1CN1
| 162.214
| 37.1285
| -1.398
| 4
| 1
| 20
| 59.32
|
NS(=O)(=O)C1=CC=CC1O
|
NS(=O)(=O)C1=CC=CC1O
| true
|
CC1CCCC1C(C)(C)C
|
C1=CCC=C1
| 161.182
| 36.337
| -0.9105
| 3
| 2
| 17
| 80.39
|
OC1CCC=CS(=O)(=O)C1
|
O=S1(=O)C=CCCC(O)C1
| false
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CCCCC1
| 162.21
| 38.1676
| 0.0696
| 3
| 1
| 20
| 54.37
|
ClC1=CC=C(NN=C)N=C1
|
C=NNc1ccc(Cl)cn1
| false
|
CCCC1CCC(C)CC1
|
c1ccncc1
| 155.588
| 42.4187
| 1.7625
| 3
| 1
| 16
| 37.28
|
NC1CC1C1=CSC(N)=C1
|
Nc1cc(C2CC2N)cs1
| false
|
CC1CCC(C2CC2C)C1
|
c1cc(C2CC2)cs1
| 154.238
| 44.0648
| 1.1449
| 3
| 2
| 20
| 52.04
|
CC(=O)N=C1NSC(C)=N1
|
CC(=O)N=c1nc(C)s[nH]1
| false
|
CC(C)CC1CCC(C)C1
|
N=c1ncs[nH]1
| 157.198
| 37.4457
| 0.22682
| 3
| 1
| 17
| 58.11
|
NC1C(O)C2=C(N)SC=C12
|
Nc1scc2c1C(O)C2N
| false
|
CC1CCC2C(C)C(C)C12
|
c1scc2c1CC2
| 156.21
| 40.6196
| 0.3771
| 4
| 3
| 18
| 72.27
|
CC(=O)C1=C(C)SC=C1Cl
|
CC(=O)c1c(Cl)csc1C
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 174.652
| 44.0705
| 2.91252
| 2
| 0
| 17
| 17.07
|
NC=CS(=O)(=O)C#CC#N
|
N#CC#CS(=O)(=O)C=CN
| false
|
CCCCC(C)(C)CCC
| 156.166
| 35.6362
| -0.68442
| 4
| 1
| 14
| 83.95
|
|
CCNS(=O)(=O)C=CCC
|
CCC=CS(=O)(=O)NCC
| false
|
CCCCC(C)(C)CCC
| 163.242
| 42.0275
| 0.8494
| 2
| 1
| 23
| 46.17
|
|
CCC1CNS(=O)(=O)NC1
|
CCC1CNS(=O)(=O)NC1
| true
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)NCCCN1
| 164.23
| 38.7062
| -0.5498
| 2
| 2
| 22
| 58.2
|
CC1=CC(=O)N(N1)C(N)=S
|
Cc1cc(=O)n(C(N)=S)[nH]1
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1cc[nH][nH]1
| 157.198
| 41.9731
| -0.42348
| 3
| 2
| 17
| 63.81
|
CC(NCS(N)(=O)=O)C#C
|
C#CC(C)NCS(N)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 162.214
| 39.4049
| -1.1563
| 3
| 2
| 20
| 72.19
|
|
C1CC11CC2=CSC=C2O1
|
c1scc2c1CC1(CC1)O2
| false
|
C1CC2CC3(CC3)CC2C1
|
c1scc2c1CC1(CC1)O2
| 152.218
| 40.616
| 2.2156
| 2
| 0
| 18
| 9.23
|
CC=CC(C)C1=NSC=N1
|
CC=CC(C)c1ncsn1
| false
|
CCCC(C)C1CCCC1
|
c1ncsn1
| 154.238
| 43.138
| 2.2177
| 3
| 0
| 20
| 25.78
|
CC(O)C1=CC(CO)=NS1
|
CC(O)c1cc(CO)ns1
| false
|
CCC1CCC(C(C)C)C1
|
c1cnsc1
| 159.21
| 38.6706
| 0.6887
| 4
| 2
| 19
| 53.35
|
CN=C1NC=C(Cl)C(C)=N1
|
CN=c1nc(C)c(Cl)c[nH]1
| false
|
CCC1CCC(C)C(C)C1
|
N=c1nccc[nH]1
| 157.604
| 39.8217
| 0.90202
| 2
| 1
| 18
| 41.04
|
CNC1=C(CO)SC=C1Cl
|
CNc1c(Cl)csc1CO
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 177.656
| 44.7985
| 1.9355
| 3
| 2
| 18
| 32.26
|
CN1SC(C#N)=C(C)C1=O
|
Cc1c(C#N)sn(C)c1=O
| false
|
CCC1CC(C)C(C)C1C
|
O=c1ccs[nH]1
| 154.194
| 39.012
| 0.6269
| 4
| 0
| 16
| 45.79
|
CN1SC(=O)C=C1N1CC1
|
Cn1sc(=O)cc1N1CC1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1cc(N2CC2)[nH]s1
| 156.21
| 41.773
| 0.2668
| 4
| 0
| 18
| 25.01
|
NC1CC1C1CN1C(N)=S
|
NC(=S)N1CC1C1CC1N
| false
|
CC(C)C1CC1C1CC1C
|
C1CC1C1CN1
| 157.242
| 43.3618
| -0.7386
| 2
| 2
| 21
| 55.05
|
CC1=C(C)C(Cl)=C(N1)C=C
|
C=Cc1[nH]c(C)c(C)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 155.628
| 45.3677
| 2.92794
| 0
| 1
| 20
| 15.79
|
CN1CCCN(O)C(=S)N1
|
CN1CCCN(O)C(=S)N1
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NCCCNN1
| 161.23
| 41.4732
| -0.1974
| 3
| 2
| 21
| 38.74
|
O=S1(=O)C=CNCC1C#N
|
N#CC1CNC=CS1(=O)=O
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CNCC1
| 158.182
| 35.4635
| -0.63222
| 4
| 1
| 16
| 69.96
|
O=S(=O)(C#C)N1CCCO1
|
C#CS(=O)(=O)N1CCCO1
| false
|
CCC(C)(C)C1CCCC1
|
C1CNOC1
| 161.182
| 35.0278
| -0.4558
| 3
| 0
| 17
| 46.61
|
O=C1COS(=O)(=O)C1C#C
|
C#CC1C(=O)COS1(=O)=O
| false
|
CCC1C(C)CCC1(C)C
|
O=C1COS(=O)(=O)C1
| 160.15
| 32.4998
| -1.0827
| 4
| 0
| 14
| 60.44
|
OS(=O)(=O)CC1(CN1)C#C
|
C#CC1(CS(=O)(=O)O)CN1
| false
|
CCC1(CC(C)(C)C)CC1
|
C1CN1
| 161.182
| 35.9823
| -1.1506
| 3
| 2
| 17
| 76.31
|
OCC12CC1S(=O)(=O)C=C2
|
O=S1(=O)C=CC2(CO)CC21
| false
|
CCC12CCC(C)(C)C1C2
|
O=S1(=O)C=CC2CC21
| 160.194
| 35.9836
| -0.3205
| 3
| 1
| 18
| 54.37
|
CC1=C(SN=C1C=O)C#C
|
C#Cc1snc(C=O)c1C
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 151.19
| 40.1735
| 1.24532
| 3
| 0
| 15
| 29.96
|
CCNC(=S)NC1CC1C
|
CCNC(=S)NC1CC1C
| true
|
CCCC(C)CC1CC1C
|
C1CC1
| 158.27
| 46.9794
| 0.8788
| 1
| 2
| 24
| 24.06
|
CN(C1CC1)C1=CN=NS1
|
CN(c1cnns1)C1CC1
| false
|
CC(C1CCCC1)C1CC1
|
c1nnsc1NC1CC1
| 155.226
| 41.334
| 1.1367
| 4
| 0
| 19
| 29.02
|
CC1C=CC2=C(C)SN=C12
|
Cc1snc2c1C=CC2C
| false
|
CC1CCC2C(C)CCC12
|
C1=Cc2csnc2C1
| 151.234
| 44.3
| 2.58182
| 2
| 0
| 19
| 12.89
|
CC1CC(=N)N(N)S1(=O)=O
|
CC1CC(=N)N(N)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
N=C1CCS(=O)(=O)N1
| 163.202
| 36.7519
| -0.73863
| 4
| 2
| 19
| 87.25
|
NC(=S)N1C(CO)C1C=C
|
C=CC1C(CO)N1C(N)=S
| false
|
CCC1C(CC)C1C(C)C
|
C1CN1
| 158.226
| 43.4832
| -0.5389
| 2
| 2
| 20
| 49.26
|
COC1=C(C)SC(=N1)C#C
|
C#Cc1nc(OC)c(C)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 153.206
| 41.338
| 1.44142
| 3
| 0
| 17
| 22.12
|
COC(=C)S(=O)(=O)C1CN1
|
C=C(OC)S(=O)(=O)C1CN1
| false
|
CCC(C)C(C)(C)C1CC1
|
C1CN1
| 163.198
| 36.8595
| -0.5519
| 4
| 1
| 19
| 65.31
|
CN1OS(=O)(=O)CCN=C1
|
CN1C=NCCS(=O)(=O)O1
| false
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)CCN=CNO1
| 164.186
| 35.9938
| -0.7785
| 5
| 0
| 18
| 58.97
|
CC(C)S(=O)(=O)C(C)=NO
|
CC(=NO)S(=O)(=O)C(C)C
| false
|
CCC(C)C(C)(C)C(C)C
| 165.214
| 38.9513
| 0.6172
| 4
| 1
| 21
| 66.73
|
|
OCCC1=C(Cl)C=C(O)N1
|
OCCc1[nH]c(O)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 161.588
| 38.2573
| 0.9085
| 2
| 3
| 18
| 56.25
|
O=CN1C=CC2=CSC=C12
|
O=Cn1ccc2cscc21
| false
|
CCC1CCC2CCCC12
|
c1cc2cscc2[nH]1
| 151.19
| 41.9635
| 1.7411
| 3
| 0
| 15
| 22
|
CNS(=O)(=O)C(C)=NOC
|
CNS(=O)(=O)C(C)=NOC
| true
|
CCCC(C)C(C)(C)CC
| 166.202
| 38.0975
| -0.4846
| 4
| 1
| 20
| 67.76
|
|
CC(=O)C#CC1=CC=NS1
|
CC(=O)C#Cc1ccns1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 151.19
| 39.673
| 1.0836
| 3
| 0
| 15
| 29.96
|
CN(C)C1=CC(Cl)=C(C)O1
|
Cc1oc(N(C)C)cc1Cl
| false
|
CC(C)C1CC(C)C(C)C1
|
c1ccoc1
| 159.616
| 42.782
| 2.30742
| 2
| 0
| 20
| 16.38
|
CC1=NNS(=O)(=O)CNC1
|
CC1=NNS(=O)(=O)CNC1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CNCC=NN1
| 163.202
| 38.0342
| -1.1576
| 4
| 2
| 19
| 70.56
|
CC1ON=CCNS1(=O)=O
|
CC1ON=CCNS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)CON=CCN1
| 164.186
| 35.9615
| -0.7322
| 4
| 1
| 18
| 67.76
|
CCOCC1=NC=C(N)S1
|
CCOCc1ncc(N)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 158.226
| 41.8564
| 1.2618
| 4
| 1
| 20
| 48.14
|
CC(C)CCNNC(N)=S
|
CC(C)CCNNC(N)=S
| true
|
CC(C)CCCCC(C)C
| 161.274
| 47.3788
| 0.3703
| 2
| 3
| 25
| 50.08
|
|
CON1CC(C)(C)NC1=S
|
CON1CC(C)(C)NC1=S
| true
|
CCC1CC(C)(C)CC1C
|
S=C1NCCN1
| 160.242
| 43.5277
| 0.5165
| 2
| 1
| 22
| 24.5
|
CC(NC(N)=S)C(C)(C)N
|
CC(NC(N)=S)C(C)(C)N
| true
|
CC(C)CC(C)C(C)(C)C
| 161.274
| 47.6495
| -0.0546
| 2
| 3
| 25
| 64.07
|
|
NCC1=C(Cl)C=NC=C1Cl
|
NCc1c(Cl)cncc1Cl
| false
|
CCC1C(C)CCCC1C
|
c1ccncc1
| 177.034
| 42.1484
| 1.8471
| 2
| 1
| 16
| 38.91
|
CC(CO)C1=CSC(N)=N1
|
CC(CO)c1csc(N)n1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 158.226
| 42.0272
| 0.8211
| 4
| 2
| 20
| 59.14
|
CC1=C(O)SC(=C1)N1CC1
|
Cc1cc(N2CC2)sc1O
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(N2CC2)c1
| 155.222
| 42.9338
| 1.58212
| 3
| 1
| 19
| 23.24
|
CCC1NC(=N)NS1(=O)=O
|
CCC1NC(=N)NS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
N=C1NCS(=O)(=O)N1
| 163.202
| 36.9969
| -0.82013
| 3
| 3
| 19
| 82.05
|
O=S1(=O)CN2CC1CCC2
|
O=S1(=O)CN2CCCC1C2
| false
|
CC1(C)CC2CCCC1C2
|
O=S1(=O)CN2CCCC1C2
| 161.226
| 38.3818
| -0.1633
| 3
| 0
| 21
| 37.38
|
CC(=C)C1OS(=O)(=O)C1O
|
C=C(C)C1OS(=O)(=O)C1O
| false
|
CC(C)C1CC(C)(C)C1C
|
O=S1(=O)CCO1
| 164.182
| 34.6136
| -0.3905
| 4
| 1
| 18
| 63.6
|
O=C1C(=CCS1(=O)=O)C#C
|
C#CC1=CCS(=O)(=O)C1=O
| false
|
CCC1CCC(C)(C)C1C
|
O=C1C=CCS1(=O)=O
| 156.162
| 35.7098
| -0.499
| 3
| 0
| 14
| 51.21
|
ONC(=S)N1C=CCC1=C
|
C=C1CC=CN1C(=S)NO
| false
|
CCC(C)C1CCCC1C
|
C=C1CC=CN1
| 156.21
| 42.2562
| 0.9832
| 2
| 2
| 18
| 35.5
|
NC(=N)C=CS(=O)(=O)C=C
|
C=CS(=O)(=O)C=CC(=N)N
| false
|
CCC(C)(C)CCC(C)C
| 160.198
| 40.1709
| -0.00563
| 3
| 2
| 18
| 84.01
|
|
CC1C(N)S(=O)(=O)NC1=N
|
CC1C(=N)NS(=O)(=O)C1N
| false
|
CC1CC(C)(C)C(C)C1C
|
N=C1CCS(=O)(=O)N1
| 163.202
| 36.9216
| -1.18243
| 4
| 3
| 19
| 96.04
|
CC1C2CC1N(N)C(=S)N2
|
CC1C2CC1N(N)C(=S)N2
| true
|
CC1CC2CC(C1C)C2C
|
S=C1NC2CC(C2)N1
| 157.242
| 43.1171
| -0.1728
| 2
| 2
| 21
| 41.29
|
OC1=C(SC=C1)C#CC=C
|
C=CC#Cc1sccc1O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 150.202
| 43.0588
| 1.9912
| 2
| 1
| 16
| 20.23
|
O=C1CC2CS(=O)(=O)C1N2
|
O=C1CC2CS(=O)(=O)C1N2
| true
|
CC1CC2CC1C(C)(C)C2
|
O=C1CC2CS(=O)(=O)C1N2
| 161.182
| 34.1225
| -1.3281
| 4
| 1
| 17
| 63.24
|
CC(N(C)C)C1=NSC=C1
|
CC(c1ccsn1)N(C)C
| false
|
CC(C)C(C)C1CCCC1
|
c1cnsc1
| 156.254
| 44.216
| 1.7657
| 3
| 0
| 22
| 16.13
|
CC1=C(C=O)N=C(S1)C=C
|
C=Cc1nc(C=O)c(C)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 153.206
| 42.3295
| 1.90702
| 3
| 0
| 17
| 29.96
|
CC1C2OC1(C)CS2(=O)=O
|
CC1C2OC1(C)CS2(=O)=O
| true
|
CC1C2CC1(C)CC2(C)C
|
O=S1(=O)CC2CC1O2
| 162.21
| 36.2288
| 0.1659
| 3
| 0
| 20
| 43.37
|
CC(C)C1=NC(N)=C(O)S1
|
CC(C)c1nc(N)c(O)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cscn1
| 158.226
| 42.2802
| 1.5543
| 4
| 2
| 20
| 59.14
|
CC1(C)C=CC2=C1SC=N2
|
CC1(C)C=Cc2ncsc21
| false
|
CC1(C)CCC2CCCC21
|
C1=Cc2ncsc2C1
| 151.234
| 44.174
| 2.4475
| 2
| 0
| 19
| 12.89
|
CC1NC(=S)N(O)C=C1C
|
CC1=CN(O)C(=S)NC1C
| false
|
CC1CC(C)C(C)CC1C
|
S=C1NC=CCN1
| 158.226
| 42.5782
| 0.858
| 2
| 2
| 20
| 35.5
|
CC=COC1=C(C)SC=C1
|
CC=COc1ccsc1C
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 154.234
| 44.498
| 2.96892
| 2
| 0
| 20
| 9.23
|
N#CCC#CC1=NC=NS1
|
N#CCC#Cc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 149.178
| 37.017
| 0.80328
| 4
| 0
| 13
| 49.57
|
NN1SC(=O)C2=C1CC=C2
|
Nn1sc(=O)c2c1CC=C2
| false
|
CC1CC(C)C2CCCC12
|
O=c1s[nH]c2c1C=CC2
| 154.194
| 41.4674
| 0.1929
| 4
| 1
| 16
| 48.02
|
N=C1CS(=O)(=O)C(N1)C#N
|
N#CC1NC(=N)CS1(=O)=O
| false
|
CCC1CC(C)CC1(C)C
|
N=C1CS(=O)(=O)CN1
| 159.17
| 34.0502
| -1.16865
| 4
| 2
| 15
| 93.81
|
NS(=O)(=O)C1C2OC=CC12
|
NS(=O)(=O)C1C2C=COC21
| false
|
CC(C)(C)C1C2CCCC21
|
C1=CC2CC2O1
| 161.182
| 34.3982
| -0.8142
| 3
| 1
| 17
| 69.39
|
O=C1CNCC2=NSN=C12
|
O=C1CNCc2nsnc21
| false
|
CC1CCCC2CCCC12
|
O=C1CNCc2nsnc21
| 155.182
| 35.9462
| -0.176
| 5
| 1
| 15
| 54.88
|
COC(=NN)C1=CN=CS1
|
COC(=NN)c1cncs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 157.198
| 39.8474
| 0.4098
| 5
| 1
| 17
| 60.5
|
ON1CC2CN2CS1(=O)=O
|
O=S1(=O)CN2CC2CN1O
| false
|
CC1CC2CC2CC1(C)C
|
O=S1(=O)CN2CC2CN1
| 164.186
| 32.7733
| -1.3373
| 4
| 1
| 18
| 60.62
|
CNCC(C=O)S(C)(=O)=O
|
CNCC(C=O)S(C)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 165.214
| 38.6225
| -1.1821
| 4
| 1
| 21
| 63.24
|
|
CC1=C(C)C=NNC(=S)N1
|
CC1=C(C)NC(=S)NN=C1
| false
|
CC1CCCC(C)C(C)C1
|
S=C1NC=CC=NN1
| 155.226
| 45.7354
| 0.7438
| 2
| 2
| 19
| 36.42
|
CC1=C(Cl)C(CO)=NN1N
|
Cc1c(Cl)c(CO)nn1N
| false
|
CCC1CC(C)C(C)C1C
|
c1cn[nH]c1
| 161.592
| 38.0472
| 0.05102
| 4
| 2
| 18
| 64.07
|
CC=C(C)OC1=NSC=C1
|
CC=C(C)Oc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 155.222
| 42.173
| 2.4456
| 3
| 0
| 19
| 22.12
|
CNC1=CC(C#C)=C(C)S1
|
C#Cc1cc(NC)sc1C
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 151.234
| 46.5377
| 2.07952
| 2
| 1
| 19
| 12.03
|
CCC1=CSC2=C1NN=N2
|
CCc1csc2nn[nH]c12
| false
|
CCC1CCC2CCCC12
|
c1cc2[nH]nnc2s1
| 153.21
| 41.1437
| 1.5818
| 3
| 1
| 17
| 41.57
|
COCCNS(=O)(=O)CN
|
COCCNS(=O)(=O)CN
| true
|
CCCCCC(C)(C)CC
| 168.218
| 37.8529
| -1.5316
| 4
| 2
| 22
| 81.42
|
|
CCN1N=CC(=C)NC1=S
|
C=C1C=NN(CC)C(=S)N1
| false
|
CCC1CCC(C)CC1C
|
C=C1C=NNC(=S)N1
| 155.226
| 45.7457
| 0.6959
| 2
| 1
| 19
| 27.63
|
NC(CNS(N)(=O)=O)C#C
|
C#CC(N)CNS(N)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 163.202
| 37.9183
| -2.26
| 3
| 3
| 19
| 98.21
|
|
N=CNCC1=CNSC1=O
|
N=CNCc1c[nH]sc1=O
| false
|
CCCCC1CCCC1C
|
O=c1cc[nH]s1
| 157.198
| 40.5631
| 0.13307
| 3
| 3
| 17
| 68.74
|
CNN=CC1=CNC(=O)S1
|
CNN=Cc1c[nH]c(=O)s1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 157.198
| 41.5934
| -0.0103
| 4
| 2
| 17
| 57.25
|
C#CC1=NC2=C(S1)N=CO2
|
C#Cc1nc2ocnc2s1
| false
|
CCC1CC2CCCC2C1
|
c1nc2scnc2o1
| 150.162
| 37.616
| 1.2656
| 4
| 0
| 12
| 38.92
|
CN=C1SN=CN1CC#N
|
CN=c1sncn1CC#N
| false
|
CCCC1CCCC1CC
|
N=c1[nH]cns1
| 154.198
| 37.204
| -0.00132
| 5
| 0
| 16
| 53.97
|
CC(=C)C1(C)CS(=O)(=O)C1
|
C=C(C)C1(C)CS(=O)(=O)C1
| false
|
CC(C)C1(C)CC(C)(C)C1
|
O=S1(=O)CCC1
| 160.238
| 41.5748
| 0.9972
| 2
| 0
| 22
| 34.14
|
NN=C1CCCS(=O)(=O)N1
|
NN=C1CCCS(=O)(=O)N1
| true
|
CCC1CCCC(C)(C)C1
|
N=C1CCCS(=O)(=O)N1
| 163.202
| 37.7789
| -1.0282
| 4
| 2
| 19
| 84.55
|
CC(C=C)C1=C(O)SC=N1
|
C=CC(C)c1ncsc1O
| false
|
CCC(C)C1CCCC1C
|
c1cscn1
| 155.222
| 42.3908
| 2.1382
| 3
| 1
| 19
| 33.12
|
CCC1(CN1C(N)=S)C#C
|
C#CC1(CC)CN1C(N)=S
| false
|
CCC1(CC)CC1C(C)C
|
C1CN1
| 154.238
| 45.3464
| 0.3276
| 1
| 1
| 20
| 29.03
|
NC1=CC(Cl)=C(Cl)C(N)=N1
|
Nc1cc(Cl)c(Cl)c(N)n1
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccncc1
| 178.022
| 43.0818
| 1.5528
| 3
| 2
| 15
| 64.93
|
CC(O)C1=NS(=O)(=O)N=C1
|
CC(O)C1=NS(=O)(=O)N=C1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)N=CC=N1
| 162.17
| 36.5276
| -0.8626
| 3
| 1
| 16
| 79.09
|
CC1=NC(N)=C2SC=CN12
|
Cc1nc(N)c2sccn12
| false
|
CC1CC(C)C2CCCC12
|
c1cn2cncc2s1
| 153.21
| 42.2184
| 1.28642
| 4
| 1
| 17
| 43.32
|
CC1CNC2=NSC(=O)N12
|
CC1CNc2nsc(=O)n21
| false
|
CC1CCC2CCC(C)C12
|
O=c1snc2n1CCN2
| 157.198
| 39.5747
| 0.2913
| 5
| 1
| 17
| 46.92
|
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