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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(C)N1CS(=O)(=O)C1
|
CCC(C)N1CS(=O)(=O)C1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CNC1
| 163.242
| 40.2458
| 0.4303
| 3
| 0
| 23
| 37.38
|
CS(=O)(=O)N1CC1CCO
|
CS(=O)(=O)N1CC1CCO
| true
|
CCCC1CC1C(C)(C)C
|
C1CN1
| 165.214
| 37.0406
| -0.9874
| 3
| 1
| 21
| 57.38
|
C=C1C2COC1S(=O)(=O)N2
|
C=C1C2COC1S(=O)(=O)N2
| true
|
CC1C2CCC1C(C)(C)C2
|
C=C1C2COC1S(=O)(=O)N2
| 161.182
| 34.7235
| -0.7995
| 3
| 1
| 17
| 55.4
|
CNC(=O)NC(=S)N1CC1
|
CNC(=O)NC(=S)N1CC1
| true
|
CCC(C)CC(C)C1CC1
|
C1CN1
| 159.214
| 41.7624
| -0.4841
| 2
| 2
| 19
| 44.14
|
CC1CCCS(=O)(=O)C1C
|
CC1CCCS(=O)(=O)C1C
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)CCCCC1
| 162.254
| 41.6468
| 1.2196
| 2
| 0
| 24
| 34.14
|
OCC1CS(=O)(=O)N1C=N
|
N=CN1C(CO)CS1(=O)=O
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 164.186
| 35.2833
| -1.40023
| 4
| 2
| 18
| 81.46
|
CC1NCC1C1=NC=NS1
|
CC1NCC1c1ncns1
| false
|
CC1CCC1C1CCCC1
|
c1nsc(C2CNC2)n1
| 155.226
| 40.1147
| 0.6134
| 4
| 1
| 19
| 37.81
|
NC(=S)N1CC=CCC1=N
|
N=C1CC=CCN1C(N)=S
| false
|
CC(C)C1CCCCC1C
|
N=C1CC=CCN1
| 155.226
| 44.9751
| 0.46917
| 2
| 2
| 19
| 53.11
|
CS(=O)(=O)C1CC2CC1O2
|
CS(=O)(=O)C1CC2CC1O2
| true
|
CC(C)(C)C1CC2CC1C2
|
C1CC2CC1O2
| 162.21
| 36.5268
| -0.0392
| 3
| 0
| 20
| 43.37
|
NCCCC=CNC(N)=S
|
NCCCC=CNC(N)=S
| true
|
CCCCCCCC(C)C
| 159.258
| 47.3495
| 0.0722
| 2
| 3
| 23
| 64.07
|
|
CNC1=CC(N)=C(S1)C#N
|
CNc1cc(N)c(C#N)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 153.21
| 42.9931
| 1.24368
| 4
| 2
| 17
| 61.84
|
O=S1(=O)CC2COC2C=C1
|
O=S1(=O)C=CC2OCC2C1
| false
|
CC1(C)CCC2CCC2C1
|
O=S1(=O)C=CC2OCC2C1
| 160.194
| 36.1568
| -0.0565
| 3
| 0
| 18
| 43.37
|
OC1CC(=C)C2=C1SN=C2
|
C=C1CC(O)c2sncc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CCc2sncc21
| 153.206
| 40.7248
| 1.5934
| 3
| 1
| 17
| 33.12
|
CC1OCC=NNS1(=O)=O
|
CC1OCC=NNS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)COCC=NN1
| 164.186
| 35.9615
| -0.7322
| 4
| 1
| 18
| 67.76
|
C=CC12NC1COS2(=O)=O
|
C=CC12NC1COS2(=O)=O
| true
|
CCC12CC1CCC2(C)C
|
O=S1(=O)OCC2NC21
| 161.182
| 34.7235
| -0.7995
| 4
| 1
| 17
| 65.31
|
C=C(C=O)C1=CNSC1=O
|
C=C(C=O)c1c[nH]sc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1cc[nH]s1
| 155.178
| 40.0377
| 0.6485
| 3
| 1
| 15
| 49.93
|
CC(C)CCS(=O)(=O)C=C
|
C=CS(=O)(=O)CCC(C)C
| false
|
CCC(C)(C)CCC(C)C
| 162.254
| 43.4388
| 1.5908
| 2
| 0
| 24
| 34.14
|
|
NC1=C(NC=C1Cl)[N+]([O-])=O
|
Nc1c(Cl)c[nH]c1[N+](=O)[O-]
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 161.548
| 36.8695
| 1.1585
| 3
| 2
| 14
| 84.95
|
CC1CNC2=C1SC(=N)N2
|
CC1CNc2[nH]c(=N)sc21
| false
|
CC1CC2CCC(C)C2C1
|
N=c1[nH]c2c(s1)CCN2
| 155.226
| 41.4291
| 1.08467
| 3
| 3
| 19
| 51.67
|
CN1C=C(Cl)C=C1C(N)=N
|
Cn1cc(Cl)cc1C(=N)N
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cc[nH]c1
| 157.604
| 41.4391
| 0.96257
| 2
| 2
| 18
| 54.8
|
O=C1CN2NC(=S)NCC12
|
O=C1CN2NC(=S)NCC12
| true
|
CC1CCC2C(C)CC2C1
|
O=C1CN2NC(=S)NCC12
| 157.198
| 39.2374
| -1.3676
| 3
| 2
| 17
| 44.37
|
C=NN=CCC1=CC=NS1
|
C=NN=CCc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 153.21
| 43.859
| 1.372
| 4
| 0
| 17
| 37.61
|
NNC(=O)C1=CC(N)=CS1
|
NNC(=O)c1cc(N)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 157.198
| 40.385
| -0.0662
| 4
| 3
| 17
| 81.14
|
CC=CNS(=O)(=O)N(C)N
|
CC=CNS(=O)(=O)N(C)N
| true
|
CCCCC(C)(C)C(C)C
| 165.218
| 38.8199
| -0.8401
| 3
| 2
| 21
| 75.43
|
|
C#CC=COC1=NC=NS1
|
C#CC=COc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 152.178
| 38.51
| 1.0638
| 4
| 0
| 14
| 35.01
|
C=NN1C(=C)CONC1=S
|
C=NN1C(=C)CONC1=S
| true
|
CCC1C(C)CCCC1C
|
C=C1CONC(=S)N1
| 157.198
| 42.2137
| 0.2374
| 3
| 1
| 17
| 36.86
|
NCCOC1=C(N)SC=N1
|
NCCOc1ncsc1N
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 159.214
| 41.0758
| 0.0628
| 5
| 2
| 19
| 74.16
|
CC1=CCOS(=O)(=O)C=C1
|
CC1=CCOS(=O)(=O)C=C1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)C=CC=CCO1
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
NC1=C(Cl)C(=CS1)[N+]([O-])=O
|
Nc1scc([N+](=O)[O-])c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 178.6
| 40.3958
| 1.8919
| 4
| 1
| 13
| 69.16
|
CNC1C(C)=NOS1(=O)=O
|
CNC1C(C)=NOS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)CC=NO1
| 164.186
| 35.9615
| -0.7322
| 5
| 1
| 18
| 67.76
|
CC(CC1=NN=CS1)C=O
|
CC(C=O)Cc1nncs1
| false
|
CCC(C)CC1CCCC1
|
c1nncs1
| 156.21
| 38.841
| 0.9156
| 4
| 0
| 18
| 42.85
|
NS(=O)(=O)C1=CC=NC1=N
|
N=C1N=CC=C1S(N)(=O)=O
| false
|
CC1CCCC1C(C)(C)C
|
N=C1C=CC=N1
| 159.17
| 37.4089
| -0.77953
| 3
| 2
| 15
| 96.37
|
CCC1OCS(=O)(=O)C=C1
|
CCC1C=CS(=O)(=O)CO1
| false
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)C=CCOC1
| 162.21
| 38.0908
| 0.6812
| 3
| 0
| 20
| 43.37
|
COC(C(C)=C)S(N)(=O)=O
|
C=C(C)C(OC)S(N)(=O)=O
| false
|
CCC(C(C)C)C(C)(C)C
| 165.214
| 38.7182
| -0.1765
| 3
| 1
| 21
| 69.39
|
|
NN1SC(CCO)=CC1=N
|
N=c1cc(CCO)sn1N
| false
|
CCCC1CC(C)C(C)C1
|
N=c1ccs[nH]1
| 159.214
| 39.1039
| -0.72233
| 5
| 3
| 19
| 75.03
|
C1CC(=CO1)C1=CC=NS1
|
C1=C(c2ccns2)CCO1
| false
|
C1CCC(C2CCCC2)C1
|
C1=C(c2ccns2)CCO1
| 153.206
| 40.66
| 1.9043
| 3
| 0
| 17
| 22.12
|
CCC1=C(NC(=N)S1)OC
|
CCc1sc(=N)[nH]c1OC
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]ccs1
| 158.226
| 40.4544
| 1.12667
| 3
| 2
| 20
| 48.87
|
CC1=C(C=CS1)N(N)C=N
|
Cc1sccc1N(N)C=N
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 155.226
| 44.5061
| 1.34369
| 3
| 2
| 19
| 53.11
|
OCC1CC1C1=NN=NS1
|
OCC1CC1c1nnns1
| false
|
CCC1CC1C1CCCC1
|
C1CC1c1nnns1
| 157.198
| 35.6378
| 0.0289
| 5
| 1
| 17
| 58.9
|
CC1CC2=C(N)SC=C2N1
|
CC1Cc2c(csc2N)N1
| false
|
CC1CC2CCC(C)C2C1
|
c1scc2c1CCN2
| 154.238
| 45.5201
| 1.6868
| 3
| 2
| 20
| 38.05
|
CN1N=CC2(CC2)S1(=O)=O
|
CN1N=CC2(CC2)S1(=O)=O
| true
|
CC1CCC2(CC2)C1(C)C
|
O=S1(=O)NN=CC12CC2
| 160.198
| 37.1398
| -0.22
| 3
| 0
| 18
| 49.74
|
N=C1CN2CC2S(=O)(=O)N1
|
N=C1CN2CC2S(=O)(=O)N1
| true
|
CC1CC2CC2C(C)(C)C1
|
N=C1CN2CC2S(=O)(=O)N1
| 161.186
| 35.1432
| -1.46163
| 4
| 2
| 17
| 73.03
|
O=CC1CCC(=O)S1(=O)=O
|
O=CC1CCC(=O)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=C1CCCS1(=O)=O
| 162.166
| 33.0128
| -0.7109
| 4
| 0
| 16
| 68.28
|
CCC(C)C=CS(C)(=O)=O
|
CCC(C)C=CS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 162.254
| 43.4388
| 1.5908
| 2
| 0
| 24
| 34.14
|
|
CCC1=C(SC=C1O)C#C
|
C#Cc1scc(O)c1CC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 152.218
| 43.2968
| 1.9974
| 2
| 1
| 18
| 20.23
|
CC1(C)CNC2=CSC=C12
|
CC1(C)CNc2cscc21
| false
|
CC1(C)CCC2CCCC21
|
c1scc2c1CCN2
| 153.25
| 45.8347
| 2.4512
| 2
| 1
| 21
| 12.03
|
CC12CC(N1)C(O)S2(=O)=O
|
CC12CC(N1)C(O)S2(=O)=O
| true
|
CC1C2CC(C)(C2)C1(C)C
|
O=S1(=O)CC2CC1N2
| 163.198
| 34.8723
| -1.1887
| 4
| 2
| 19
| 66.4
|
CN=C1SNC(=C1)C1CC1
|
CN=c1cc(C2CC2)[nH]s1
| false
|
CCC1CCC(C2CC2)C1
|
N=c1cc(C2CC2)[nH]s1
| 154.238
| 42.1317
| 1.4841
| 2
| 1
| 20
| 28.15
|
C=C(OC1=NC=CS1)C=O
|
C=C(C=O)Oc1nccs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 155.178
| 37.946
| 1.2345
| 4
| 0
| 15
| 39.19
|
O=CCC#CC1=NC=CS1
|
O=CCC#Cc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 151.19
| 39.673
| 1.0836
| 3
| 0
| 15
| 29.96
|
C=CN1C(=N)SN=C1C=O
|
C=Cn1c(C=O)nsc1=N
| false
|
CCC1CCC(C)C1CC
|
N=c1[nH]cns1
| 155.182
| 37.7332
| 0.33707
| 5
| 1
| 15
| 58.74
|
CC1CC2=C(N1)C=C(N)S2
|
CC1Cc2sc(N)cc2N1
| false
|
CC1CC2CC(C)CC2C1
|
c1cc2c(s1)CCN2
| 154.238
| 45.5201
| 1.6868
| 3
| 2
| 20
| 38.05
|
CC1C2OCOC1S2(=O)=O
|
CC1C2OCOC1S2(=O)=O
| true
|
CC1C2CCCC1C2(C)C
|
O=S1(=O)C2CC1OCO2
| 164.182
| 32.6968
| -0.2926
| 4
| 0
| 18
| 52.6
|
O=C1SN2NCCCC2=N1
|
O=c1nc2n(s1)NCCC2
| false
|
CC1CC2CCCCC2C1
|
O=c1nc2n(s1)NCCC2
| 157.198
| 38.9227
| -0.2055
| 5
| 1
| 17
| 46.92
|
CC1=C(N)NC(CO)=C1Cl
|
Cc1c(N)[nH]c(CO)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 160.604
| 40.8749
| 1.05102
| 2
| 3
| 19
| 62.04
|
CC(=C)CC(O)S(C)(=O)=O
|
C=C(C)CC(O)S(C)(=O)=O
| false
|
CC(C)CC(C)C(C)(C)C
| 164.226
| 40.2816
| 0.3156
| 3
| 1
| 22
| 54.37
|
|
CN1C(=O)CC2=CSC=C12
|
CN1C(=O)Cc2cscc21
| false
|
CC1CC2CCCC2C1C
|
O=C1Cc2cscc2N1
| 153.206
| 41.433
| 1.267
| 2
| 0
| 17
| 20.31
|
CNC(=O)C1CCS1(=O)=O
|
CNC(=O)C1CCS1(=O)=O
| true
|
CCC(C)C1CCC1(C)C
|
O=S1(=O)CCC1
| 163.198
| 36.2585
| -1.0805
| 3
| 1
| 19
| 63.24
|
O=S1(=O)C2CC1C=CC=C2
|
O=S1(=O)C2C=CC=CC1C2
| false
|
CC1(C)C2CCCCC1C2
|
O=S1(=O)C2C=CC=CC1C2
| 156.206
| 39.3928
| 0.6681
| 2
| 0
| 18
| 34.14
|
NCCC1=NC=C(CO)S1
|
NCCc1ncc(CO)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 158.226
| 40.7952
| 0.1366
| 4
| 2
| 20
| 59.14
|
CN(C(N)=O)C(=S)NC=C
|
C=CNC(=S)N(C)C(N)=O
| false
|
CCCC(C)C(C)C(C)C
| 159.214
| 43.2771
| 0.0149
| 2
| 2
| 19
| 58.36
|
|
C=CC1OC2CC2S1(=O)=O
|
C=CC1OC2CC2S1(=O)=O
| true
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)COC2CC21
| 160.194
| 36.1828
| 0.0844
| 3
| 0
| 18
| 43.37
|
CC1CN2C1=CSC2=NN
|
CC1Cn2c1csc2=NN
| false
|
CCC1CCC2C(C)CC12
|
N=c1scc2n1CC2
| 155.226
| 40.4744
| 0.4411
| 4
| 1
| 19
| 43.31
|
CCNS(=O)(=O)CCNC
|
CCNS(=O)(=O)CCNC
| true
|
CCCCC(C)(C)CCC
| 166.246
| 41.3902
| -0.8549
| 3
| 2
| 24
| 58.2
|
|
CC1CONS(=O)(=O)C1C
|
CC1CONS(=O)(=O)C1C
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)CCCON1
| 165.214
| 36.6335
| -0.1244
| 3
| 1
| 21
| 55.4
|
CN(C)C=NS(=O)(=O)C#N
|
CN(C)C=NS(=O)(=O)C#N
| true
|
CCC(C)(C)CCC(C)C
| 161.186
| 36.7118
| -0.61282
| 3
| 0
| 17
| 73.53
|
|
C=NNS(=O)(=O)NC1CC1
|
C=NNS(=O)(=O)NC1CC1
| true
|
CCCC(C)(C)CC1CC1
|
C1CC1
| 163.202
| 37.7622
| -0.8116
| 3
| 2
| 19
| 70.56
|
COC(=O)CCS(C)(=O)=O
|
COC(=O)CCS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 166.198
| 36.3438
| -0.4059
| 4
| 0
| 20
| 60.44
|
|
O=C1NNC2CC2S1(=O)=O
|
O=C1NNC2CC2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
O=C1NNC2CC2S1(=O)=O
| 162.17
| 32.7802
| -1.2301
| 4
| 2
| 16
| 75.27
|
CCON1N=CC(Cl)=C1C
|
CCOn1ncc(Cl)c1C
| false
|
CCCC1CCC(C)C1C
|
c1cn[nH]c1
| 160.604
| 39.095
| 1.29342
| 3
| 0
| 19
| 27.05
|
N=C1NC(=S)NOC1C#C
|
C#CC1ONC(=S)NC1=N
| false
|
CCC1CCC(C)CC1C
|
N=C1CONC(=S)N1
| 155.182
| 40.3021
| -0.62523
| 3
| 3
| 15
| 57.14
|
CCC1(O)CNC(=S)NC1
|
CCC1(O)CNC(=S)NC1
| true
|
CCC1(C)CCC(C)CC1
|
S=C1NCCCN1
| 160.242
| 43.8442
| -0.3948
| 2
| 3
| 22
| 44.29
|
CCNC1=CC(C=C)=CS1
|
C=Cc1csc(NCC)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 153.25
| 48.5737
| 2.8229
| 2
| 1
| 21
| 12.03
|
CC1OCC2=C1C=C(C)S2
|
Cc1cc2c(s1)COC2C
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c(s1)COC2
| 154.234
| 42.26
| 2.64772
| 2
| 0
| 20
| 9.23
|
CN1CC1C1=NC(=O)NS1
|
CN1CC1c1nc(=O)[nH]s1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1nc(C2CN2)s[nH]1
| 157.198
| 38.1057
| -0.1821
| 4
| 1
| 17
| 48.76
|
NC(=O)S(=O)(=O)C(=C)C#C
|
C#CC(=C)S(=O)(=O)C(N)=O
| false
|
CCC(C)C(C)(C)C(C)C
| 159.166
| 36.4762
| -0.3732
| 3
| 1
| 15
| 77.23
|
|
CCN1SN=C(C=C)C1=O
|
C=Cc1nsn(CC)c1=O
| false
|
CCC1CCC(CC)C1C
|
O=c1cns[nH]1
| 156.21
| 42.139
| 0.9677
| 4
| 0
| 18
| 34.89
|
CC1C2CC1(O)S(=O)(=O)N2
|
CC1C2CC1(O)S(=O)(=O)N2
| true
|
CC1C2CC(C)(C)C1(C)C2
|
O=S1(=O)NC2CC1C2
| 163.198
| 34.5743
| -0.9836
| 3
| 2
| 19
| 66.4
|
CCCC(C)OS(C)(=O)=O
|
CCCC(C)OS(C)(=O)=O
| true
|
CCCC(C)CC(C)(C)C
| 166.242
| 40.2988
| 1.1512
| 3
| 0
| 24
| 43.37
|
|
CCOC1=C(N)C(Cl)=CO1
|
CCOc1occ(Cl)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 161.588
| 39.2994
| 1.9139
| 3
| 1
| 18
| 48.39
|
CC(CS(N)(=O)=O)C1CO1
|
CC(CS(N)(=O)=O)C1CO1
| true
|
CC(CC(C)(C)C)C1CC1
|
C1CO1
| 165.214
| 36.8782
| -0.6902
| 3
| 1
| 21
| 72.69
|
OC1(CC1)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C1(O)CC1
| false
|
CCCC(C)(C)C1(C)CC1
|
C1CC1
| 160.194
| 36.8036
| -0.4832
| 3
| 1
| 18
| 54.37
|
NC1=NC=C(Cl)C(=O)C=C1
|
Nc1ccc(=O)c(Cl)cn1
| false
|
CC1CCC(C)C(C)CC1
|
O=c1cccncc1
| 156.572
| 39.9294
| 0.6774
| 3
| 1
| 15
| 55.98
|
NN=CC1=CSC=C1CO
|
NN=Cc1cscc1CO
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 156.21
| 42.0232
| 0.533
| 4
| 2
| 18
| 58.61
|
NC1=NC(=CS1)C1CCC1
|
Nc1nc(C2CCC2)cs1
| false
|
CC1CCC(C2CCC2)C1
|
c1nc(C2CCC2)cs1
| 154.238
| 43.1184
| 1.9928
| 3
| 1
| 20
| 38.91
|
CC1=C(CNC=O)SN=C1
|
Cc1cnsc1CNC=O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 156.21
| 39.7547
| 0.69752
| 3
| 1
| 18
| 41.99
|
CCS(=O)(=O)C1CCCO1
|
CCS(=O)(=O)C1CCCO1
| true
|
CCC(C)(C)C1CCCC1
|
C1CCOC1
| 164.226
| 38.4348
| 0.5576
| 3
| 0
| 22
| 43.37
|
CCC1=CN=C(S1)C(C)O
|
CCc1cnc(C(C)O)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 157.238
| 42.1258
| 1.7588
| 3
| 1
| 21
| 33.12
|
N#CCC1=C2NCC2=CS1
|
N#CCc1scc2c1NC2
| false
|
CCCC1CCC2CCC12
|
c1scc2c1CN2
| 150.206
| 40.9627
| 1.73968
| 3
| 1
| 16
| 35.82
|
CC1=C(N)C(=O)SN1N=C
|
C=Nn1sc(=O)c(N)c1C
| false
|
CCC1CC(C)C(C)C1C
|
O=c1cc[nH]s1
| 157.198
| 42.6754
| 0.26412
| 5
| 1
| 17
| 60.38
|
CCC1=CSN(N=C)C1=N
|
C=Nn1scc(CC)c1=N
| false
|
CCC1CCC(CC)C1C
|
N=c1ccs[nH]1
| 155.226
| 42.4887
| 1.05517
| 4
| 1
| 19
| 41.14
|
CS(=O)(=O)C1=CNOC1=N
|
CS(=O)(=O)c1c[nH]oc1=N
| false
|
CC1CCCC1C(C)(C)C
|
N=c1cc[nH]o1
| 162.17
| 32.0232
| -0.50933
| 4
| 2
| 16
| 86.92
|
S=C(NC1COC1)N1CC1
|
S=C(NC1COC1)N1CC1
| true
|
CC(CC1CCC1)C1CC1
|
S=C(NC1COC1)N1CC1
| 158.226
| 41.9137
| -0.4247
| 2
| 1
| 20
| 24.27
|
CC=C1C=CCCS1(=O)=O
|
CC=C1C=CCCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
C=C1C=CCCS1(=O)=O
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
CC1N=C(NS1(=O)=O)C#C
|
C#CC1=NC(C)S(=O)(=O)N1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CN=CN1
| 158.182
| 37.7855
| -0.7029
| 3
| 1
| 16
| 58.53
|
OC(C#C)S(=O)(=O)CC=O
|
C#CC(O)S(=O)(=O)CC=O
| false
|
CCCC(C)(C)C(C)CC
| 162.166
| 34.6906
| -1.4483
| 4
| 1
| 16
| 71.44
|
|
CCNC1=C(C)SC(C)=C1
|
CCNc1cc(C)sc1C
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 155.266
| 47.9567
| 2.79674
| 2
| 1
| 23
| 12.03
|
CC1=CC(Cl)=C(O)C=C1N
|
Cc1cc(Cl)c(O)cc1N
| false
|
CC1CC(C)C(C)CC1C
|
c1ccccc1
| 157.6
| 42.2662
| 1.93622
| 2
| 2
| 18
| 46.25
|
CC12CCC(NC1)S2(=O)=O
|
CC12CCC(NC1)S2(=O)=O
| true
|
CC12CCC(CC1)C2(C)C
|
O=S1(=O)C2CCC1NC2
| 161.226
| 38.3495
| -0.117
| 3
| 1
| 21
| 46.17
|
CC1(C)C(CS1(=O)=O)C#C
|
C#CC1CS(=O)(=O)C1(C)C
| false
|
CCC1CC(C)(C)C1(C)C
|
O=S1(=O)CCC1
| 158.222
| 40.1888
| 0.4428
| 2
| 0
| 20
| 34.14
|
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