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#CC1=C(Cl)C=CO1
|
CCC#Cc1occc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccoc1
| 154.596
| 40.887
| 2.6945
| 1
| 0
| 17
| 13.14
|
NCC1=NOC(=N)C=C1Cl
|
N=c1cc(Cl)c(CN)no1
| false
|
CCC1CCC(C)CC1C
|
N=c1cccno1
| 159.576
| 35.2591
| 0.26617
| 4
| 2
| 16
| 75.9
|
COC(C#N)C1=CSC=C1
|
COC(C#N)c1ccsc1
| false
|
CCC(CC)C1CCCC1
|
c1ccsc1
| 153.206
| 39.682
| 1.95918
| 3
| 0
| 17
| 33.02
|
COS(=O)(=O)N1CC1C=C
|
C=CC1CN1S(=O)(=O)OC
| false
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 163.198
| 36.6198
| -0.2522
| 3
| 0
| 19
| 46.38
|
CC(O)CC1=CSC=C1O
|
CC(O)Cc1cscc1O
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 158.222
| 41.3686
| 1.377
| 3
| 2
| 20
| 40.46
|
OC1=CC2=C(CO2)C=C1Cl
|
Oc1cc2c(cc1Cl)CO2
| false
|
CC1CC2CCC2CC1C
|
c1ccc2c(c1)CO2
| 156.568
| 37.4488
| 1.938
| 2
| 1
| 15
| 29.46
|
CC(O)CC1=CC=C(N)S1
|
CC(O)Cc1ccc(N)s1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 157.238
| 44.1162
| 1.2536
| 3
| 2
| 21
| 46.25
|
CCC1=CNC(S1)=NNC
|
CCc1c[nH]c(=NNC)s1
| false
|
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 157.242
| 42.6704
| 0.6737
| 3
| 2
| 21
| 40.18
|
C=CC1=CN=C2C=NSN12
|
C=Cc1cnc2cnsn12
| false
|
CCC1CCC2CCCC12
|
c1cn2sncc2n1
| 151.194
| 40.955
| 1.4338
| 4
| 0
| 15
| 30.19
|
NCC1CCNC(=S)NC1
|
NCC1CCNC(=S)NC1
| true
|
CCC1CCCC(C)CC1
|
S=C1NCCCCN1
| 159.258
| 45.7648
| -0.5709
| 2
| 3
| 23
| 50.08
|
NC1=NC(C=CCO)=NS1
|
Nc1nc(C=CCO)ns1
| false
|
CCCCC1CCC(C)C1
|
c1ncsn1
| 157.198
| 40.4412
| 0.1258
| 5
| 2
| 17
| 72.03
|
CC1(O)C2CC2OS1(=O)=O
|
CC1(O)C2CC2OS1(=O)=O
| true
|
CC1(C)CC2CC2C1(C)C
|
O=S1(=O)CC2CC2O1
| 164.182
| 32.5236
| -0.5566
| 4
| 1
| 18
| 63.6
|
ON=C1NCC2=CSC=C12
|
ON=C1NCc2cscc21
| false
|
CCC1CCC2CCCC12
|
N=C1NCc2cscc21
| 154.194
| 39.4822
| 0.9871
| 3
| 2
| 16
| 44.62
|
CC(C#C)C1=CSC(=O)S1
|
C#CC(C)c1csc(=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1sccs1
| 170.258
| 45.714
| 1.9065
| 3
| 0
| 16
| 17.07
|
CCC1=NCS(=O)(=O)N1O
|
CCC1=NCS(=O)(=O)N1O
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CN=CN1
| 164.186
| 35.1383
| -0.213
| 4
| 1
| 18
| 69.97
|
CCS(=O)(=O)C#CCC=O
|
CCS(=O)(=O)C#CCC=O
| true
|
CCCCCC(C)(C)CC
| 160.194
| 37.9178
| -0.029
| 3
| 0
| 18
| 51.21
|
|
ON1C2C=CCC2NC1=S
|
ON1C(=S)NC2CC=CC21
| false
|
CC1CC2CCCC2C1C
|
S=C1NC2C=CCC2N1
| 156.21
| 40.6922
| 0.2628
| 2
| 2
| 18
| 35.5
|
CC1=CCC(=NO)S1(=O)=O
|
CC1=CCC(=NO)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
N=C1CC=CS1(=O)=O
| 161.182
| 36.5153
| 0.4964
| 4
| 1
| 17
| 66.73
|
CC(=O)C1=CSC(=C1)C#N
|
CC(=O)c1csc(C#N)c1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 151.19
| 39.0385
| 1.82238
| 3
| 0
| 15
| 40.86
|
CN1N=C(SC1=O)N1CC1
|
Cn1nc(N2CC2)sc1=O
| false
|
CC1CC(C2CC2)CC1C
|
O=c1[nH]nc(N2CC2)s1
| 157.198
| 39.568
| -0.3382
| 5
| 0
| 17
| 37.9
|
CNCCC1=NC(O)=CS1
|
CNCCc1nc(O)cs1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 158.226
| 41.4095
| 0.6106
| 4
| 2
| 20
| 45.15
|
COC1=C(C)C(CO)=CS1
|
COc1scc(CO)c1C
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 158.222
| 41.5308
| 1.55742
| 3
| 1
| 20
| 29.46
|
OCC1=NC2=C(CNC2)S1
|
OCc1nc2c(s1)CNC2
| false
|
CCC1CC2CCCC2C1
|
c1nc2c(s1)CNC2
| 156.21
| 38.5805
| 0.2386
| 4
| 2
| 18
| 45.15
|
CC1OC1S(=O)(=O)CC#N
|
CC1OC1S(=O)(=O)CC#N
| true
|
CCCC(C)(C)C1CC1C
|
C1CO1
| 161.182
| 33.7348
| -0.33042
| 4
| 0
| 17
| 70.46
|
CC=CC1=NC(=N)SN1O
|
CC=Cc1nc(=N)sn1O
| false
|
CCCC1CC(C)CC1C
|
N=c1nc[nH]s1
| 157.198
| 37.8512
| 0.69447
| 5
| 2
| 17
| 61.9
|
C=CC1=NC2=C(O1)SC=C2
|
C=Cc1nc2ccsc2o1
| false
|
CCC1CC2CCCC2C1
|
c1nc2ccsc2o1
| 151.19
| 41.977
| 2.5323
| 3
| 0
| 15
| 26.03
|
OS(=O)(=O)C1C2CC=NN12
|
O=S(=O)(O)C1C2CC=NN21
| false
|
CC(C)(C)C1C2CCCC21
|
C1=NN2CC2C1
| 162.17
| 34.0726
| -0.726
| 4
| 1
| 16
| 69.74
|
C=C1CCC2=C1NSC2=N
|
C=C1CCc2c1[nH]sc2=N
| false
|
CC1CCC2C(C)CCC12
|
C=C1CCc2c1[nH]sc2=N
| 152.222
| 41.8794
| 1.51507
| 2
| 2
| 18
| 39.64
|
O=C1CCC11CNC(=S)N1
|
O=C1CCC12CNC(=S)N2
| false
|
CC1CCC2(CCC2C)C1
|
O=C1CCC12CNC(=S)N2
| 156.21
| 40.7084
| -0.4342
| 2
| 2
| 18
| 41.13
|
OS(=O)(=O)C1=CC=NC=C1
|
O=S(=O)(O)c1ccncc1
| false
|
CC(C)(C)C1CCCCC1
|
c1ccncc1
| 159.166
| 34.0516
| 0.3283
| 3
| 1
| 15
| 67.26
|
NCCC#CC1=CC=CS1
|
NCCC#Cc1cccs1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 151.234
| 44.8684
| 1.4484
| 2
| 1
| 19
| 26.02
|
O=CC1=NN2C=CSC2=N1
|
O=Cc1nc2sccn2n1
| false
|
CCC1CC2CCCC2C1
|
c1nc2sccn2n1
| 153.166
| 36.2515
| 0.6033
| 5
| 0
| 13
| 47.26
|
CC1CC1OS(=O)(=O)C=C
|
C=CS(=O)(=O)OC1CC1C
| false
|
CCC(C)(C)CC1CC1C
|
C1CC1
| 162.21
| 37.7708
| 0.8847
| 3
| 0
| 20
| 43.37
|
CC(CN)C1=NN=C(C)S1
|
Cc1nnc(C(C)CN)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1nncs1
| 157.242
| 42.1154
| 0.90872
| 4
| 1
| 21
| 51.8
|
CC1=NC=CC(Cl)=CC1=O
|
Cc1nccc(Cl)cc1=O
| false
|
CC1CCCC(C)C(C)C1
|
O=c1ccccnc1
| 155.584
| 40.254
| 1.40362
| 2
| 0
| 16
| 29.96
|
C=CNC(=O)C1=NSC=C1
|
C=CNC(=O)c1ccsn1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 154.194
| 39.7772
| 1.0164
| 3
| 1
| 16
| 41.99
|
CC(C)C=CN(N)C(N)=S
|
CC(C)C=CN(N)C(N)=S
| true
|
CC(C)CCC(C)C(C)C
| 159.258
| 46.7898
| 0.5754
| 2
| 2
| 23
| 55.28
|
|
CNC(=S)N(O)CC(C)=C
|
C=C(C)CN(O)C(=S)NC
| false
|
CCC(C)C(C)CC(C)C
| 160.242
| 44.9642
| 0.758
| 2
| 2
| 22
| 35.5
|
|
CCC(CC)S(=O)(=O)C#N
|
CCC(CC)S(=O)(=O)C#N
| true
|
CCC(CC)C(C)(C)CC
| 161.226
| 38.9028
| 1.07088
| 3
| 0
| 21
| 57.93
|
|
CC(=O)S(=O)(=O)NCC=C
|
C=CCNS(=O)(=O)C(C)=O
| false
|
CCCCC(C)(C)C(C)C
| 163.198
| 37.8005
| -0.3617
| 3
| 1
| 19
| 63.24
|
|
COC(=N)N1C=C(Cl)C=N1
|
COC(=N)n1cc(Cl)cn1
| false
|
CCC(C)C1CCC(C)C1
|
c1cn[nH]c1
| 159.576
| 37.3707
| 0.96577
| 4
| 1
| 16
| 50.9
|
S=C1NCC2CC2(N1)C#C
|
C#CC12CC1CNC(=S)N2
| false
|
CCC12CC(C)CCC1C2
|
S=C1NCC2CC2N1
| 152.222
| 43.4074
| -0.144
| 1
| 2
| 18
| 24.06
|
CN=C1NS(=O)(=O)C(N)=C1
|
CN=C1C=C(N)S(=O)(=O)N1
| false
|
CCC1CC(C)C(C)(C)C1
|
N=C1C=CS(=O)(=O)N1
| 161.186
| 37.6849
| -1.2522
| 4
| 2
| 17
| 84.55
|
O=S1(=O)C=NNCC11CC1
|
O=S1(=O)C=NNCC12CC2
| false
|
CC1(C)CCCCC12CC2
|
O=S1(=O)C=NNCC12CC2
| 160.198
| 37.3795
| -0.5197
| 4
| 1
| 18
| 58.53
|
O=S1(=O)COC2CCC2C1
|
O=S1(=O)COC2CCC2C1
| true
|
CC1(C)CCC2CCC2C1
|
O=S1(=O)COC2CCC2C1
| 162.21
| 36.2508
| 0.1675
| 3
| 0
| 20
| 43.37
|
ON=C(C=C)C1=CSN=C1
|
C=CC(=NO)c1cnsc1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 154.194
| 40.6345
| 1.5074
| 4
| 1
| 16
| 45.48
|
N#CC1=C2NCCC2=NS1
|
N#Cc1snc2c1NCC2
| false
|
CCC1CCC2CCCC12
|
c1snc2c1NCC2
| 151.194
| 39.0227
| 0.98278
| 4
| 1
| 15
| 48.71
|
CN=C1OC=C(N)C(Cl)=C1
|
CN=c1cc(Cl)c(N)co1
| false
|
CCC1CCC(C)C(C)C1
|
N=c1cccco1
| 158.588
| 39.6174
| 1.0457
| 3
| 1
| 17
| 51.52
|
CCON1CC=CS1(=O)=O
|
CCON1CC=CS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=CCN1
| 163.198
| 36.3918
| 0.097
| 3
| 0
| 19
| 46.61
|
NC1=CC(=N)N(CC=O)S1
|
N=c1cc(N)sn1CC=O
| false
|
CCCC1CC(C)CC1C
|
N=c1ccs[nH]1
| 157.198
| 38.6401
| -0.18983
| 5
| 2
| 17
| 71.87
|
CCC1=CSC(=N)N1OC
|
CCc1csc(=N)n1OC
| false
|
CCC1CCC(C)C1CC
|
N=c1[nH]ccs1
| 158.226
| 40.0457
| 0.64987
| 4
| 1
| 20
| 38.01
|
CC(=O)C1=CC(Cl)=C(C)N1
|
CC(=O)c1cc(Cl)c(C)[nH]1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cc[nH]c1
| 157.6
| 40.5442
| 2.17912
| 1
| 1
| 18
| 32.86
|
CC(=C)OC1=CC(O)=CS1
|
C=C(C)Oc1cc(O)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 156.206
| 41.4258
| 2.3661
| 3
| 1
| 18
| 29.46
|
CC1CCS(=O)(=O)OC1C
|
CC1CCS(=O)(=O)OC1C
| true
|
CC1CCC(C)(C)CC1C
|
O=S1(=O)CCCCO1
| 164.226
| 38.1148
| 0.7611
| 3
| 0
| 22
| 43.37
|
OC1=C(C=NS1)N1CCC1
|
Oc1sncc1N1CCC1
| false
|
CC1CCCC1C1CCC1
|
c1nscc1N1CCC1
| 156.21
| 40.6088
| 1.0588
| 4
| 1
| 18
| 36.36
|
CC=C(C)C1=C(C)SN=N1
|
CC=C(C)c1nnsc1C
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 154.238
| 43.971
| 2.26972
| 3
| 0
| 20
| 25.78
|
O1C=NC=NC2=C1C=CS2
|
C1=NC=Nc2sccc2O1
| false
|
C1CCC2CCCC2CC1
|
C1=NC=Nc2sccc2O1
| 152.178
| 41.591
| 1.8286
| 4
| 0
| 14
| 33.95
|
NC1CON2N=CC(Cl)=C12
|
NC1COn2ncc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
c1cc2n(n1)OCC2
| 159.576
| 35.6124
| -0.0215
| 4
| 1
| 16
| 53.07
|
CC12OC1CC1=NSC=C21
|
CC12OC1Cc1nscc12
| false
|
CC12CC1CC1CCCC12
|
c1snc2c1C1OC1C2
| 153.206
| 38.043
| 1.3132
| 3
| 0
| 17
| 25.42
|
CCCS(=O)(=O)CC(C)=O
|
CCCS(=O)(=O)CC(C)=O
| true
|
CCCC(C)(C)CC(C)C
| 164.226
| 39.6258
| 0.4002
| 3
| 0
| 22
| 51.21
|
|
CCCOC1CS(=O)(=O)C1
|
CCCOC1CS(=O)(=O)C1
| true
|
CCCCC1CC(C)(C)C1
|
O=S1(=O)CCC1
| 164.226
| 38.6848
| 0.21
| 3
| 0
| 22
| 43.37
|
NC1C(O)C1C1=CC=CS1
|
NC1C(O)C1c1cccs1
| false
|
CC1C(C)C1C1CCCC1
|
c1csc(C2CC2)c1
| 155.222
| 41.0422
| 0.5335
| 3
| 2
| 19
| 46.25
|
ClC1=CN2CC=CN2C1=N
|
N=c1c(Cl)cn2n1C=CC2
| false
|
CC1CC2CCCC2C1C
|
N=c1ccn2n1C=CC2
| 155.588
| 38.6167
| 0.90677
| 3
| 1
| 16
| 33.71
|
N#CC#CCC1=CSC=N1
|
N#CC#CCc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 148.19
| 39.207
| 1.21258
| 3
| 0
| 14
| 36.68
|
CC#CC(CN)S(N)(=O)=O
|
CC#CC(CN)S(N)(=O)=O
| true
|
CCCC(CC)C(C)(C)C
| 162.214
| 39.3996
| -1.3745
| 3
| 2
| 20
| 86.18
|
|
NS(=O)(=O)C1CC2CN2C1
|
NS(=O)(=O)C1CC2CN2C1
| true
|
CC(C)(C)C1CC2CC2C1
|
C1CC2CN2C1
| 162.214
| 36.8732
| -1.2686
| 3
| 1
| 20
| 63.17
|
C=CN1CCNNS1(=O)=O
|
C=CN1CCNNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)NCCNN1
| 163.202
| 36.9612
| -1.2155
| 3
| 2
| 19
| 61.44
|
CC1=C(N)C(N)=C(S1)C#C
|
C#Cc1sc(C)c(N)c1N
| false
|
CCC1CC(C)C(C)C1C
|
c1ccsc1
| 152.222
| 45.8158
| 1.20222
| 3
| 2
| 18
| 52.04
|
O=C(CC1=CC=CS1)C#N
|
N#CC(=O)Cc1cccs1
| false
|
CCC(C)CC1CCCC1
|
c1ccsc1
| 151.19
| 38.643
| 1.38328
| 3
| 0
| 15
| 40.86
|
CNC=C1N=CNS1(=O)=O
|
CNC=C1N=CNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
C=C1N=CNS1(=O)=O
| 161.186
| 37.6902
| -1.034
| 4
| 2
| 17
| 70.56
|
CC1CC1NC1=CN=NS1
|
CC1CC1Nc1cnns1
| false
|
CC1CC1CC1CCCC1
|
c1nnsc1NC1CC1
| 155.226
| 41.1007
| 1.3584
| 4
| 1
| 19
| 37.81
|
CCC(OC)C1=NC=NS1
|
CCC(OC)c1ncns1
| false
|
CCC(CC)C1CCCC1
|
c1ncsn1
| 158.226
| 39.95
| 1.6356
| 4
| 0
| 20
| 35.01
|
CC(O)CC1=CNC(=O)S1
|
CC(O)Cc1c[nH]c(=O)s1
| false
|
CC(C)CC1CCC(C)C1
|
O=c1[nH]ccs1
| 159.21
| 40.3245
| 0.3597
| 3
| 2
| 19
| 53.09
|
CNC(=S)N(O)C=CC#C
|
C#CC=CN(O)C(=S)NC
| false
|
CCCCC(C)C(C)CC
| 156.21
| 43.2562
| 0.3288
| 2
| 2
| 18
| 35.5
|
|
CN1C(C=NNC1=S)C#N
|
CN1C(=S)NN=CC1C#N
| false
|
CCC1CCCC(C)C1C
|
S=C1NCC=NN1
| 154.198
| 41.3897
| -0.31572
| 3
| 1
| 16
| 51.42
|
CC1OCC2=C1C(Cl)=CO2
|
CC1OCc2occ(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
c1cc2c(o1)COC2
| 158.584
| 36.922
| 2.5242
| 2
| 0
| 17
| 22.37
|
CCC1=CC=C(NC=N)S1
|
CCc1ccc(NC=N)s1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 154.238
| 46.1034
| 2.32947
| 2
| 2
| 20
| 35.88
|
C=CCON=C1NC=CS1
|
C=CCON=c1[nH]ccs1
| false
|
CCCCCC1CCCC1
|
N=c1[nH]ccs1
| 156.21
| 40.3817
| 1.0945
| 3
| 1
| 18
| 37.38
|
CCC1C(C)N(N)S1(=O)=O
|
CCC1C(C)N(N)S1(=O)=O
| true
|
CCC1C(C)C(C)C1(C)C
|
O=S1(=O)CCN1
| 164.23
| 38.4872
| -0.3274
| 3
| 1
| 22
| 63.4
|
CC(=C)C1=C(N)SC(O)=C1
|
C=C(C)c1cc(O)sc1N
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 155.222
| 45.1042
| 2.069
| 3
| 2
| 19
| 46.25
|
N=CN=C1SC=C2CCN12
|
N=CN=c1scc2n1CC2
| false
|
CCCC1CCC2CCC12
|
N=c1scc2n1CC2
| 153.21
| 40.3597
| 0.61347
| 3
| 1
| 17
| 41.14
|
CC1OC2C1NCS2(=O)=O
|
CC1OC2C1NCS2(=O)=O
| true
|
CC1CC2C1CCC2(C)C
|
O=S1(=O)CNC2COC21
| 163.198
| 35.0455
| -0.9247
| 4
| 1
| 19
| 55.4
|
CCC1=NC2=C(CC=C2)S1
|
CCc1nc2c(s1)CC=C2
| false
|
CCC1CC2CCCC2C1
|
C1=Cc2ncsc2C1
| 151.234
| 44.23
| 2.2748
| 2
| 0
| 19
| 12.89
|
CC(C)=CCS(=O)(=O)NO
|
CC(C)=CCS(=O)(=O)NO
| true
|
CCC(C)(C)CCC(C)C
| 165.214
| 38.14
| 0.2612
| 3
| 2
| 21
| 66.4
|
|
NC1=CC(=C(N)S1)[N+]([O-])=O
|
Nc1cc([N+](=O)[O-])c(N)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 159.17
| 39.7982
| 0.8207
| 5
| 2
| 15
| 95.18
|
CC1C(N1C=O)S(C)(=O)=O
|
CC1C(S(C)(=O)=O)N1C=O
| false
|
CCC1C(C)C1C(C)(C)C
|
C1CN1
| 163.198
| 35.9968
| -0.7824
| 3
| 0
| 19
| 54.22
|
O=C1NSC(CCC#C)=C1
|
C#CCCc1cc(=O)[nH]s1
| false
|
CCCCC1CCC(C)C1
|
O=c1ccs[nH]1
| 153.206
| 42.0937
| 1.0022
| 2
| 1
| 17
| 32.86
|
NC(=S)N1CC1CCC=O
|
NC(=S)N1CC1CCC=O
| true
|
CCCCC1CC1C(C)C
|
C1CN1
| 158.226
| 42.5774
| -0.1067
| 2
| 1
| 20
| 46.1
|
CCON1CC(=C)NC1=S
|
C=C1CN(OCC)C(=S)N1
| false
|
CCCC1CC(C)CC1C
|
C=C1CNC(=S)N1
| 158.226
| 43.2057
| 0.6417
| 2
| 1
| 20
| 24.5
|
CC(C)=CC1CNS1(=O)=O
|
CC(C)=CC1CNS1(=O)=O
| true
|
CC(C)CC1CCC1(C)C
|
O=S1(=O)CCN1
| 161.226
| 40.1415
| 0.2542
| 2
| 1
| 21
| 46.17
|
CNNC(=S)NOCC=C
|
C=CCONC(=S)NNC
| false
|
CCCCCC(C)CCC
| 161.23
| 44.0781
| -0.2975
| 3
| 3
| 21
| 45.32
|
|
CC1C2(CO2)COS1(=O)=O
|
CC1C2(CO2)COS1(=O)=O
| true
|
CC1C(C)(C)CCC12CC2
|
O=S1(=O)CC2(CO2)CO1
| 164.182
| 33.0168
| -0.4961
| 4
| 0
| 18
| 55.9
|
CCN1NC(N)=C(Cl)C1=O
|
CCn1[nH]c(N)c(Cl)c1=O
| false
|
CCC1CC(C)C(C)C1C
|
O=c1cc[nH][nH]1
| 161.592
| 40.1491
| 0.4319
| 3
| 2
| 18
| 63.81
|
C#CC1CCC2=C1N=NS2
|
C#CC1CCc2snnc21
| false
|
CCC1CCC2CCCC12
|
C1Cc2nnsc2C1
| 150.206
| 39.804
| 1.2011
| 3
| 0
| 16
| 25.78
|
CON1C=CCN(C)C1=S
|
CON1C=CCN(C)C1=S
| true
|
CCC1CCCC(C)C1C
|
S=C1NC=CCN1
| 158.226
| 43.216
| 0.5938
| 2
| 0
| 20
| 15.71
|
CCC(=C)C1=CSC(=N)N1
|
C=C(CC)c1csc(=N)[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1[nH]ccs1
| 154.238
| 43.8494
| 1.97887
| 2
| 2
| 20
| 39.64
|
CC(N)CCC1=CSC=N1
|
CC(N)CCc1cscn1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 156.254
| 44.0844
| 1.4229
| 3
| 1
| 22
| 38.91
|
CC=C(C)OC1=CN=CS1
|
CC=C(C)Oc1cncs1
| false
|
CCC(C)CC1CCCC1
|
c1cscn1
| 155.222
| 42.173
| 2.4456
| 3
| 0
| 19
| 22.12
|
CC1=C(Cl)C=C2NN=CN12
|
Cc1c(Cl)cc2[nH]ncn12
| false
|
CC1CC2CCCC2C1C
|
c1cc2[nH]ncn2c1
| 155.588
| 39.2897
| 1.62422
| 2
| 1
| 16
| 33.09
|
CN1C=CC=CN(O)C1=S
|
CN1C=CC=CN(O)C1=S
| true
|
CC1CCCCC(C)C1C
|
S=C1NC=CC=CN1
| 156.21
| 42.2665
| 0.9353
| 2
| 1
| 18
| 26.71
|
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