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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C1CN1C1CC1
|
O=S(=O)(O)C1CN1C1CC1
| false
|
CC(C)(C)C1CC1C1CC1
|
C1CC1N1CC1
| 163.198
| 35.0646
| -0.3217
| 3
| 1
| 19
| 57.38
|
CNC(C=C)=CS(O)(=O)=O
|
C=CC(=CS(=O)(=O)O)NC
| false
|
CCC(CC)CC(C)(C)C
| 163.198
| 38.8883
| 0.121
| 3
| 2
| 19
| 66.4
|
|
NN1SC(CC#C)=CC1=N
|
C#CCc1cc(=N)n(N)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1ccs[nH]1
| 153.21
| 40.8511
| -0.08143
| 4
| 2
| 17
| 54.8
|
CCCC(=C)C1=NSC=C1
|
C=C(CCC)c1ccsn1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 153.25
| 46.056
| 2.9564
| 2
| 0
| 21
| 12.89
|
CC(C)S(=O)(=O)CNN=C
|
C=NNCS(=O)(=O)C(C)C
| false
|
CCCCC(C)(C)C(C)C
| 164.23
| 41.6075
| -0.0277
| 4
| 1
| 22
| 58.53
|
|
CC1(C)CCC2=C1C=CS2
|
CC1(C)CCc2sccc21
| false
|
CC1(C)CCC2CCCC21
|
c1cc2c(s1)CCC2
| 152.262
| 45.666
| 2.9719
| 1
| 0
| 22
| 0
|
O=S1(=O)NCCC=CC=C1
|
O=S1(=O)C=CC=CCCN1
| false
|
CC1(C)CCCCCCC1
|
O=S1(=O)C=CC=CCCN1
| 159.21
| 39.8195
| 0.3794
| 2
| 1
| 19
| 46.17
|
CN=C1NC(CCN)=CS1
|
CN=c1[nH]c(CCN)cs1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 157.242
| 42.9151
| 0.1079
| 3
| 2
| 21
| 54.17
|
CNC1=CC(N)=C(S1)C=C
|
C=Cc1sc(NC)cc1N
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 154.238
| 48.3691
| 2.015
| 3
| 2
| 20
| 38.05
|
NCC1CCS(=O)(=O)OC1
|
NCC1CCS(=O)(=O)OC1
| true
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)CCCCO1
| 165.214
| 36.9002
| -0.6886
| 4
| 1
| 21
| 69.39
|
ClC1=CNN2C3CC3N=C12
|
ClC1=CNN2C1=NC1CC12
| false
|
CC1CCC2C1CC1CC12
|
C1=CC2=NC3CC3N2N1
| 155.588
| 38.5387
| 0.4398
| 3
| 1
| 16
| 27.63
|
OCC1CS(=O)(=O)C1C#N
|
N#CC1C(CO)CS1(=O)=O
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCC1
| 161.182
| 33.7636
| -1.08452
| 4
| 1
| 17
| 78.16
|
CC#CC1CS(=O)(=O)NO1
|
CC#CC1CS(=O)(=O)NO1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CCON1
| 161.182
| 35.2455
| -0.7571
| 3
| 1
| 17
| 55.4
|
CN1C=C(Cl)C=C1NC=N
|
Cn1cc(Cl)cc1NC=N
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 157.604
| 42.8294
| 1.69747
| 2
| 2
| 18
| 40.81
|
CC1CN1N=C1SNC=C1
|
CC1CN1N=c1cc[nH]s1
| false
|
CC1CC1CC1CCCC1
|
c1cc(=NN2CC2)s[nH]1
| 155.226
| 40.4007
| 0.596
| 3
| 1
| 19
| 31.16
|
CC12CC1C1=NSN=C1O2
|
CC12CC1c1nsnc1O2
| false
|
CC12CC3CCCC3C1C2
|
C1C2Oc3nsnc3C12
| 154.194
| 36.3
| 1.1765
| 4
| 0
| 16
| 35.01
|
OC=CC1=CC(=CS1)C#N
|
N#Cc1csc(C=CO)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 151.19
| 40.6968
| 2.14848
| 3
| 1
| 15
| 44.02
|
CC(=O)CC1=NOC=C1Cl
|
CC(=O)Cc1nocc1Cl
| false
|
CC(C)CC1CCCC1C
|
c1cnoc1
| 159.572
| 35.898
| 1.4595
| 3
| 0
| 16
| 43.1
|
COC1=NC=C(C)C=C1Cl
|
COc1ncc(C)cc1Cl
| false
|
CCC1CCC(C)CC1C
|
c1ccncc1
| 157.6
| 40.536
| 2.05202
| 2
| 0
| 18
| 22.12
|
CCCC1CNS(=O)(=O)N1
|
CCCC1CNS(=O)(=O)N1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)NCCN1
| 164.23
| 38.7542
| -0.4073
| 2
| 2
| 22
| 58.2
|
ClC1=C2CC=CN2SC1=O
|
O=c1sn2c(c1Cl)CC=C2
| false
|
CC1CC2CCCC2C1C
|
O=c1cc2n(s1)C=CC2
| 173.624
| 42.623
| 1.59
| 3
| 0
| 14
| 22
|
O=CC1C2N1C=NS2(=O)=O
|
O=CC1C2N1C=NS2(=O)=O
| true
|
CCC1C2CCC(C)(C)C12
|
O=S1(=O)N=CN2CC21
| 160.154
| 32.8908
| -1.4327
| 4
| 0
| 14
| 66.58
|
C=CC1OC1C1=CN=NS1
|
C=CC1OC1c1cnns1
| false
|
CCC1CC1C1CCCC1
|
c1nnsc1C1CO1
| 154.194
| 37.72
| 1.164
| 4
| 0
| 16
| 38.31
|
CC1CCN1C(=S)N(C)O
|
CC1CCN1C(=S)N(C)O
| true
|
CC(C)C(C)C1CCC1C
|
C1CNC1
| 160.242
| 42.9325
| 0.6865
| 2
| 1
| 22
| 26.71
|
CC=NNC1=CC(Cl)=CN1
|
CC=NNc1cc(Cl)c[nH]1
| false
|
CCCCC1CCC(C)C1
|
c1cc[nH]c1
| 157.604
| 43.5914
| 2.0857
| 2
| 2
| 18
| 40.18
|
CC1=COC2=C(O1)SN=C2
|
CC1=COc2cnsc2O1
| false
|
CC1CCC2CCCC2C1
|
C1=COc2sncc2O1
| 155.178
| 37.127
| 1.7756
| 4
| 0
| 15
| 31.35
|
C1CNC2=C(CN1)SC=N2
|
c1nc2c(s1)CNCCN2
| false
|
C1CCC2CCCC2CC1
|
c1nc2c(s1)CNCCN2
| 155.226
| 42.3104
| 0.6582
| 4
| 2
| 19
| 36.95
|
CCC(C)(O)CS(C)(=O)=O
|
CCC(C)(O)CS(C)(=O)=O
| true
|
CCC(C)(C)CC(C)(C)C
| 166.242
| 40.6256
| 0.192
| 3
| 1
| 24
| 54.37
|
|
CCN=C1NSC(OC)=N1
|
CCN=c1nc(OC)s[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1ncs[nH]1
| 159.214
| 39.1207
| 0.4004
| 4
| 1
| 19
| 50.27
|
NS(=O)(=O)NC1CCC1O
|
NS(=O)(=O)NC1CCC1O
| true
|
CC1CCC1CC(C)(C)C
|
C1CCC1
| 166.202
| 35.2717
| -1.6972
| 3
| 3
| 20
| 92.42
|
O=C1NC2C1CNS2(=O)=O
|
O=C1NC2C1CNS2(=O)=O
| true
|
CC1CC2C1CCC2(C)C
|
O=C1NC2C1CNS2(=O)=O
| 162.17
| 32.3432
| -2.0085
| 3
| 2
| 16
| 75.27
|
OC1(CCS1(=O)=O)C1CO1
|
O=S1(=O)CCC1(O)C1CO1
| false
|
CC1(C)CCC1(C)C1CC1
|
O=S1(=O)CCC1C1CO1
| 164.182
| 33.0936
| -1.1077
| 4
| 1
| 18
| 66.9
|
CN1C=CC(=C)N(C)C1=S
|
C=C1C=CN(C)C(=S)N1C
| false
|
CC1CCC(C)C(C)C1C
|
C=C1C=CNC(=S)N1
| 154.238
| 46.404
| 1.1759
| 1
| 0
| 20
| 6.48
|
ON1CCCC2CN2C1=S
|
ON1CCCC2CN2C1=S
| true
|
CC1CCCC2CC2C1C
|
S=C1NCCCC2CN12
| 158.226
| 40.8185
| 0.4405
| 2
| 1
| 20
| 26.48
|
ON1C(C=NNC1=S)C#C
|
C#CC1C=NNC(=S)N1O
| false
|
CCC1CCCC(C)C1C
|
S=C1NCC=NN1
| 155.182
| 40.4722
| -0.4467
| 3
| 2
| 15
| 47.86
|
C=CC=NNC(=S)N1CC1
|
C=CC=NNC(=S)N1CC1
| true
|
CCCCCC(C)C1CC1
|
C1CN1
| 155.226
| 45.9957
| 0.3483
| 2
| 1
| 19
| 27.4
|
O=S1(=O)OCC2CC1CO2
|
O=S1(=O)OCC2CC1CO2
| true
|
CC1(C)CCC2CCC1C2
|
O=S1(=O)OCC2CC1CO2
| 164.182
| 33.0168
| -0.4961
| 4
| 0
| 18
| 52.6
|
CC(=C)N1C2CC2NC1=S
|
C=C(C)N1C(=S)NC2CC21
| false
|
CC(C)C1C(C)CC2CC21
|
S=C1NC2CC2N1
| 154.238
| 44.5797
| 0.851
| 1
| 1
| 20
| 15.27
|
O=S1(=O)CNCC(=C1)C#N
|
N#CC1=CS(=O)(=O)CNC1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCNC1
| 158.182
| 35.4855
| -0.63062
| 4
| 1
| 16
| 69.96
|
CC1=C2CNN=C2N(O)S1
|
CC1=C2CNN=C2N(O)S1
| true
|
CC1CC(C)C2CCCC12
|
C1=C2CNN=C2NS1
| 157.198
| 39.3542
| 0.5301
| 5
| 2
| 17
| 47.86
|
CC1CN1CS(=O)(=O)C#C
|
C#CS(=O)(=O)CN1CC1C
| false
|
CCC(C)(C)CC1CC1C
|
C1CN1
| 159.21
| 38.7878
| -0.3465
| 3
| 0
| 19
| 37.15
|
CC1OC(=C)C(=C)S1(=O)=O
|
C=C1OC(C)S(=O)(=O)C1=C
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1OCS(=O)(=O)C1=C
| 160.194
| 37.7468
| 0.8048
| 3
| 0
| 18
| 43.37
|
CC(=C)C(C)=CS(C)(=O)=O
|
C=C(C)C(C)=CS(C)(=O)=O
| false
|
CC(C)C(C)CC(C)(C)C
| 160.238
| 43.4148
| 1.5109
| 2
| 0
| 22
| 34.14
|
|
NS(=O)(=O)C1CC1OC=C
|
C=COC1CC1S(N)(=O)=O
| false
|
CCCC1CC1C(C)(C)C
|
C1CC1
| 163.198
| 36.5822
| -0.4241
| 3
| 1
| 19
| 69.39
|
C#CC1=NC2=C(NC=C2)S1
|
C#Cc1nc2cc[nH]c2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ncsc2[nH]1
| 148.19
| 41.9057
| 1.6057
| 2
| 1
| 14
| 28.68
|
OC12CC(C1)C1=C2N=NS1
|
OC12CC(C1)c1snnc12
| false
|
CC12CC(C1)C1CCCC12
|
C1C2CC1c1snnc12
| 154.194
| 35.7808
| 0.6167
| 4
| 1
| 16
| 46.01
|
CC=C(C)C=NNC(N)=S
|
CC=C(C)C=NNC(N)=S
| true
|
CCC(C)CCCC(C)C
| 157.242
| 47.8441
| 0.7716
| 2
| 2
| 21
| 50.41
|
|
CC1=NC2=C(SC=C2)C1=O
|
CC1=Nc2ccsc2C1=O
| false
|
CC1CC2CCCC2C1C
|
O=C1C=Nc2ccsc21
| 151.19
| 41.4185
| 2.0368
| 3
| 0
| 15
| 29.43
|
CC1(CN1)C1=C(O)C=NS1
|
CC1(c2sncc2O)CN1
| false
|
CC1CCCC1C1(C)CC1
|
c1cc(C2CN2)sn1
| 156.21
| 39.1335
| 0.6671
| 4
| 2
| 18
| 55.06
|
CC=CN1C(=O)SC=C1O
|
CC=Cn1c(O)csc1=O
| false
|
CCCC1C(C)CCC1C
|
O=c1[nH]ccs1
| 157.194
| 41.2478
| 1.106
| 4
| 1
| 17
| 42.23
|
C=CS(=O)(=O)C1C=NN=C1
|
C=CS(=O)(=O)C1C=NN=C1
| true
|
CCC(C)(C)C1CCCC1
|
C1=NN=CC1
| 158.182
| 39.8888
| -0.0165
| 4
| 0
| 16
| 58.86
|
OC1CCC1S(=O)(=O)C#N
|
N#CS(=O)(=O)C1CCC1O
| false
|
CCC(C)(C)C1CCC1C
|
C1CCC1
| 161.182
| 33.5616
| -0.59442
| 4
| 1
| 17
| 78.16
|
CN1C2CC2C(=O)NC1=S
|
CN1C(=S)NC(=O)C2CC21
| false
|
CC1CC(C)C2CC2C1C
|
O=C1NC(=S)NC2CC12
| 156.21
| 40.3987
| -0.2786
| 2
| 1
| 18
| 32.34
|
CNC1=C(C)SC=C1CO
|
CNc1c(CO)csc1C
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 157.238
| 44.5255
| 1.59052
| 3
| 2
| 21
| 32.26
|
N#CC1=C2OCCC2=CS1
|
N#Cc1scc2c1OCC2
| false
|
CCC1CCC2CCCC12
|
c1scc2c1CCO2
| 151.19
| 38.233
| 1.55468
| 3
| 0
| 15
| 33.02
|
CC1CC1N1CCS1(=O)=O
|
CC1CC1N1CCS1(=O)=O
| true
|
CC1CC1C1CCC1(C)C
|
O=S1(=O)CCN1C1CC1
| 161.226
| 38.0618
| 0.0402
| 2
| 0
| 21
| 37.38
|
C=CC1=NC=C2N=CSN12
|
C=Cc1ncc2ncsn12
| false
|
CCC1CCC2CCCC12
|
c1nc2cncn2s1
| 151.194
| 40.955
| 1.4338
| 4
| 0
| 15
| 30.19
|
CC1(COS1(=O)=O)C=NN
|
CC1(C=NN)COS1(=O)=O
| false
|
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCO1
| 164.186
| 35.9562
| -0.9504
| 5
| 1
| 18
| 81.75
|
CNC1=CC(Cl)=C(OC)S1
|
CNc1cc(Cl)c(OC)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 177.656
| 45.4277
| 2.4518
| 3
| 1
| 18
| 21.26
|
CCN1SC(C)=CC1=NN
|
CCn1sc(C)cc1=NN
| false
|
CCC1CC(C)CC1CC
|
N=c1ccs[nH]1
| 157.242
| 42.4704
| 0.65232
| 4
| 1
| 21
| 43.31
|
OC1=CSC=C1C1CCC1
|
Oc1cscc1C1CCC1
| false
|
CC1CCCC1C1CCC1
|
c1cc(C2CCC2)cs1
| 154.234
| 42.5758
| 2.7212
| 2
| 1
| 20
| 20.23
|
ONC(=S)NC=NC1CC1
|
ONC(=S)NC=NC1CC1
| true
|
CCC(C)CCCC1CC1
|
C1CC1
| 159.214
| 42.1699
| 0.0304
| 3
| 3
| 19
| 56.65
|
ON=C(C#C)C1=CSC=C1
|
C#CC(=NO)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 151.19
| 41.4755
| 1.5596
| 3
| 1
| 15
| 32.59
|
C=CC1=CSC(=N1)C1CN1
|
C=Cc1csc(C2CN2)n1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(C2CN2)n1
| 152.222
| 42.9487
| 1.4304
| 3
| 1
| 18
| 34.83
|
CC1CC(O1)S(=O)(=O)NN
|
CC1CC(S(=O)(=O)NN)O1
| false
|
CCC(C)(C)C1CC(C)C1
|
C1COC1
| 166.202
| 35.1949
| -1.0856
| 4
| 2
| 20
| 81.42
|
CCC(=O)NC1=NSC=N1
|
CCC(=O)Nc1ncsn1
| false
|
CCC(C)CC1CCCC1
|
c1ncsn1
| 157.198
| 38.8297
| 0.8866
| 4
| 1
| 17
| 54.88
|
CC1CCN2C=C(Cl)C=C12
|
CC1CCn2cc(Cl)cc21
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2n(c1)CCC2
| 155.628
| 42.474
| 2.6487
| 1
| 0
| 20
| 4.93
|
CC1=CN(CC1)S(N)(=O)=O
|
CC1=CN(S(N)(=O)=O)CC1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1=CNCC1
| 162.214
| 38.1872
| -0.2006
| 2
| 1
| 20
| 63.4
|
OC1=CC(O)=C(S1)C1CN1
|
Oc1cc(O)c(C2CN2)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1csc(C2CN2)c1
| 157.194
| 38.3923
| 0.8036
| 4
| 3
| 17
| 62.4
|
OCC(=N)NC1=CSC=N1
|
N=C(CO)Nc1cscn1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 157.198
| 40.5492
| 0.52457
| 4
| 3
| 17
| 69
|
NNC1=C(Cl)C=CC(=O)N1
|
NNc1[nH]c(=O)ccc1Cl
| false
|
CCC1CC(C)CCC1C
|
O=c1cccc[nH]1
| 159.576
| 39.8828
| 0.3139
| 3
| 3
| 16
| 70.91
|
NN1C(C=C)=CC(Cl)=C1O
|
C=Cc1cc(Cl)c(O)n1N
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 158.588
| 41.3482
| 1.2039
| 3
| 2
| 17
| 51.18
|
COC1=CN=C(S1)C1CC1
|
COc1cnc(C2CC2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(C2CC2)n1
| 155.222
| 40.641
| 2.0291
| 3
| 0
| 19
| 22.12
|
OCC1=CSC(=N1)[N+]([O-])=O
|
O=[N+]([O-])c1nc(CO)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 160.154
| 34.6912
| 0.5436
| 5
| 1
| 14
| 76.26
|
NC(=O)C#CC1=NN=CS1
|
NC(=O)C#Cc1nncs1
| false
|
CC(C)CCC1CCCC1
|
c1nncs1
| 153.166
| 35.9814
| -0.6251
| 4
| 1
| 13
| 68.87
|
CS(=O)(=O)C1CCC2CC12
|
CS(=O)(=O)C1CCC2CC21
| false
|
CC(C)(C)C1CCC2CC21
|
C1CC2CC2C1
| 160.238
| 39.4628
| 0.8295
| 2
| 0
| 22
| 34.14
|
S=C1NCC=NN1C1CC1
|
S=C1NCC=NN1C1CC1
| true
|
CC1CCCCC1C1CC1
|
S=C1NCC=NN1C1CC1
| 155.226
| 43.9537
| 0.3247
| 2
| 1
| 19
| 27.63
|
CCN=C1CCS(=O)(=O)N1
|
CCN=C1CCS(=O)(=O)N1
| true
|
CCCC1CCC(C)(C)C1
|
N=C1CCS(=O)(=O)N1
| 162.214
| 39.5155
| -0.2721
| 3
| 1
| 20
| 58.53
|
CS(=O)(=O)CN1CCC1=O
|
CS(=O)(=O)CN1CCC1=O
| true
|
CC1CCC1CC(C)(C)C
|
O=C1CCN1
| 163.198
| 36.0408
| -0.7792
| 3
| 0
| 19
| 54.45
|
CCC1=NSC(CC=C)=C1
|
C=CCc1cc(CC)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 153.25
| 45.393
| 2.434
| 2
| 0
| 21
| 12.89
|
CC#CC(C=O)S(N)(=O)=O
|
CC#CC(C=O)S(N)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 161.182
| 36.4092
| -1.1343
| 3
| 1
| 17
| 77.23
|
|
CC1=NSN(CC#C)C1=O
|
C#CCn1snc(C)c1=O
| false
|
CCCC1CCC(C)C1C
|
O=c1cns[nH]1
| 154.194
| 39.944
| 0.24642
| 4
| 0
| 16
| 34.89
|
O=S1(=O)CC2CC1(O2)C#N
|
N#CC12CC(CS1(=O)=O)O2
| false
|
CCC12CC(CC1(C)C)C2
|
O=S1(=O)CC2CC1O2
| 159.166
| 31.6208
| -0.57642
| 4
| 0
| 15
| 67.16
|
CC(NO)=NC1=CN=CS1
|
CC(=Nc1cncs1)NO
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 157.198
| 39.8052
| 1.1718
| 4
| 2
| 17
| 57.51
|
C=NNC1C=CNS1(=O)=O
|
C=NNC1C=CNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=CN1
| 161.186
| 37.6682
| -1.0356
| 4
| 2
| 17
| 70.56
|
CC1NC(=S)NC(=C)C1=O
|
C=C1NC(=S)NC(C)C1=O
| false
|
CC1CC(C)C(C)C(C)C1
|
C=C1NC(=S)NCC1=O
| 156.21
| 42.4784
| -0.0646
| 2
| 2
| 18
| 41.13
|
C1N=CNC1C1=CSN=C1
|
C1=NCC(c2cnsc2)N1
| false
|
C1CCC(C2CCCC2)C1
|
C1=NCC(c2cnsc2)N1
| 153.21
| 41.3497
| 0.8157
| 4
| 1
| 17
| 37.28
|
CCON=C1SN(C)C=C1
|
CCON=c1ccn(C)s1
| false
|
CCCCC1CCC(C)C1
|
N=c1cc[nH]s1
| 158.226
| 40.479
| 0.9388
| 4
| 0
| 20
| 26.52
|
N=C1SC=C2C3CC3NN12
|
N=c1scc2n1NC1CC21
| false
|
CC1CCC2C1CC1CC12
|
N=c1scc2n1NC1CC21
| 153.21
| 38.6704
| 0.44207
| 4
| 2
| 17
| 40.81
|
CCCCC1=CN=C(C)S1
|
CCCCc1cnc(C)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 155.266
| 45.463
| 2.79412
| 2
| 0
| 23
| 12.89
|
CC1=CC2=C(SC=C2O)S1
|
Cc1cc2c(O)csc2s1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccsc2s1
| 170.258
| 46.1038
| 2.97682
| 3
| 1
| 16
| 20.23
|
NC1=C(O)C(C=C)=C(N)S1
|
C=Cc1c(N)sc(N)c1O
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 156.21
| 44.8996
| 1.2611
| 4
| 3
| 18
| 72.27
|
CC(C)ON=C1OC=CS1
|
CC(C)ON=c1occs1
| false
|
CC(C)CCC1CCCC1
|
N=c1occs1
| 159.21
| 38.369
| 1.5818
| 4
| 0
| 19
| 34.73
|
N=CN1C=CC2CN2C1=S
|
N=CN1C=CC2CN2C1=S
| true
|
CCC1CCC2CC2C1C
|
S=C1NC=CC2CN12
| 153.21
| 42.8547
| 0.39187
| 2
| 1
| 17
| 30.1
|
O=CC=CC1=CSC(=O)N1
|
O=CC=Cc1csc(=O)[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 155.178
| 40.0377
| 0.6485
| 3
| 1
| 15
| 49.93
|
CC1=CCOC1S(N)(=O)=O
|
CC1=CCOC1S(N)(=O)=O
| true
|
CC1CCCC1C(C)(C)C
|
C1=CCOC1
| 163.198
| 36.6042
| -0.4225
| 3
| 1
| 19
| 69.39
|
ONC(=S)NC1CC1C#C
|
C#CC1CC1NC(=S)NO
| false
|
CCC(C)CC1CC1CC
|
C1CC1
| 156.21
| 41.3839
| -0.1386
| 2
| 3
| 18
| 44.29
|
COCC1=C(C)SC=C1N
|
COCc1c(N)csc1C
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 157.238
| 44.1814
| 1.78512
| 3
| 1
| 21
| 35.25
|
N#CC1=CN=C2N=CSN12
|
N#Cc1cnc2ncsn12
| false
|
CCC1CCC2CCCC12
|
c1cn2scnc2n1
| 150.166
| 35.579
| 0.66248
| 5
| 0
| 12
| 53.98
|
O=C1CCCNC(=S)NN1
|
O=C1CCCNC(=S)NN1
| true
|
CC1CCCCC(C)CC1
|
O=C1CCCNC(=S)NN1
| 159.214
| 41.1131
| -0.7245
| 2
| 3
| 19
| 53.16
|
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