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)C1CC(=C)CN1
|
C=C1CNC(S(=O)(=O)O)C1
| false
|
CC1CCC(C(C)(C)C)C1
|
C=C1CCNC1
| 163.198
| 37.0963
| -0.2502
| 3
| 2
| 19
| 66.4
|
NCC1=NC2=C(O1)SN=C2
|
NCc1nc2cnsc2o1
| false
|
CCC1CC2CCCC2C1
|
c1nc2cnsc2o1
| 155.182
| 37.5724
| 0.743
| 5
| 1
| 15
| 64.94
|
C1OC2OC1C1=C2SC=C1
|
c1cc2c(s1)C1OCC2O1
| false
|
C1CC2C3CCC(C3)C2C1
|
c1cc2c(s1)C1OCC2O1
| 154.19
| 36.838
| 1.8482
| 3
| 0
| 16
| 18.46
|
CC1CC(C=O)S(=O)(=O)O1
|
CC1CC(C=O)S(=O)(=O)O1
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CCCO1
| 164.182
| 33.9358
| -0.3075
| 4
| 0
| 18
| 60.44
|
CC(N)C1=NN=C(S1)C#C
|
C#Cc1nnc(C(C)N)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1nncs1
| 153.21
| 40.4464
| 0.5391
| 4
| 1
| 17
| 51.8
|
CC(O)(CS(N)(=O)=O)C=C
|
C=CC(C)(O)CS(N)(=O)=O
| false
|
CCC(C)(C)CC(C)(C)C
| 165.214
| 38.795
| -0.7881
| 3
| 2
| 21
| 80.39
|
|
C=C1C=CC(=O)CS1(=O)=O
|
C=C1C=CC(=O)CS1(=O)=O
| true
|
CC1CCC(C)C(C)(C)C1
|
C=C1C=CC(=O)CS1(=O)=O
| 158.178
| 37.0738
| 0.0538
| 3
| 0
| 16
| 51.21
|
NC1=C(C=C(S1)C=C)C#N
|
C=Cc1cc(C#N)c(N)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 150.206
| 43.5374
| 1.84498
| 3
| 1
| 16
| 49.81
|
CC1=C(CN)SC=C1CN
|
Cc1c(CN)csc1CN
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 156.254
| 44.8388
| 0.97392
| 3
| 2
| 22
| 52.04
|
CC#CS(=O)(=O)C(=C)C#C
|
C#CC(=C)S(=O)(=O)C#CC
| false
|
CCCC(C)(C)C(C)CC
| 154.19
| 40.3428
| 0.5289
| 2
| 0
| 16
| 34.14
|
|
CCCC1N=CNS1(=O)=O
|
CCCC1N=CNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CN=CN1
| 162.214
| 39.2435
| 0.0739
| 3
| 1
| 20
| 58.53
|
O=C1CS(=O)(=O)NCCN1
|
O=C1CS(=O)(=O)NCCN1
| true
|
CC1CCCCC(C)(C)C1
|
O=C1CS(=O)(=O)NCCN1
| 164.186
| 34.7992
| -1.9644
| 3
| 2
| 18
| 75.27
|
CNCC1=C(C)SC(N)=N1
|
CNCc1nc(N)sc1C
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 157.242
| 44.0271
| 0.75312
| 4
| 2
| 21
| 50.94
|
NCCC(=C)C1=CN=CS1
|
C=C(CCN)c1cncs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 154.238
| 44.8194
| 1.5051
| 3
| 1
| 20
| 38.91
|
CCC(OC)C1=NSC=N1
|
CCC(OC)c1ncsn1
| false
|
CCC(CC)C1CCCC1
|
c1ncsn1
| 158.226
| 39.95
| 1.6356
| 4
| 0
| 20
| 35.01
|
NC1=C(CO)SC=C1C=C
|
C=Cc1csc(CO)c1N
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 155.222
| 44.7452
| 1.4656
| 3
| 2
| 19
| 46.25
|
CC(C)=CC1=C(Cl)C=NS1
|
CC(C)=Cc1sncc1Cl
| false
|
CC(C)CC1CCCC1C
|
c1cnsc1
| 173.668
| 46.449
| 3.2197
| 2
| 0
| 18
| 12.89
|
OC1=C(C=CS1)C#CC=O
|
O=CC#Cc1ccsc1O
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 152.174
| 38.9258
| 1.0041
| 3
| 1
| 14
| 37.3
|
CCC1=NSC(NC=N)=C1
|
CCc1cc(NC=N)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 155.226
| 43.8984
| 1.72447
| 3
| 2
| 19
| 48.77
|
CC#CCC1=C(N)N=CS1
|
CC#CCc1scnc1N
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 152.222
| 43.6804
| 1.2911
| 3
| 1
| 18
| 38.91
|
C=C1COC2C1CS2(=O)=O
|
C=C1COC2C1CS2(=O)=O
| true
|
CC1CCC2C1CC2(C)C
|
C=C1COC2C1CS2(=O)=O
| 160.194
| 36.1568
| -0.0565
| 3
| 0
| 18
| 43.37
|
CC1CC(CNC(N)=S)N1
|
CC1CC(CNC(N)=S)N1
| true
|
CC(C)CCC1CC(C)C1
|
C1CNC1
| 159.258
| 45.7908
| -0.43
| 2
| 3
| 23
| 50.08
|
CCS(=O)(=O)NC=COC
|
CCS(=O)(=O)NC=COC
| true
|
CCCCCC(C)(C)CC
| 165.214
| 38.7455
| 0.0433
| 3
| 1
| 21
| 55.4
|
|
ClC1=COC(C2CN2)=C1Cl
|
Clc1coc(C2CN2)c1Cl
| false
|
CC1CCC(C2CC2)C1C
|
c1coc(C2CN2)c1
| 178.018
| 39.4717
| 2.2307
| 2
| 1
| 15
| 35.08
|
COC(=O)C1CS(=O)(=O)C1
|
COC(=O)C1CS(=O)(=O)C1
| true
|
CCC(C)C1CC(C)(C)C1
|
O=S1(=O)CCC1
| 164.182
| 34.1598
| -0.796
| 4
| 0
| 18
| 60.44
|
CC=C1C(C)NC(=S)N1C
|
CC=C1C(C)NC(=S)N1C
| true
|
CCC1C(C)CC(C)C1C
|
C=C1CNC(=S)N1
| 156.254
| 46.7157
| 1.0986
| 1
| 1
| 22
| 15.27
|
CCCNC1=NSNC1=O
|
CCCNc1ns[nH]c1=O
| false
|
CCCCC1CCCC1C
|
O=c1cns[nH]1
| 159.214
| 41.5154
| 0.6533
| 4
| 2
| 19
| 57.78
|
CC(C)ON1SC=NC1=N
|
CC(C)On1scnc1=N
| false
|
CC(C)CC1CCCC1C
|
N=c1ncs[nH]1
| 159.214
| 37.6747
| 0.26107
| 5
| 1
| 19
| 50.9
|
CCNN1C=CSC1=NO
|
CCNn1ccsc1=NO
| false
|
CCCC1CCCC1CC
|
N=c1[nH]ccs1
| 159.214
| 39.5602
| 0.4029
| 5
| 2
| 19
| 49.55
|
O=S1(=O)OCC2CCC1O2
|
O=S1(=O)OCC2CCC1O2
| true
|
CC1(C)CCC2CCC1C2
|
O=S1(=O)OCC2CCC1O2
| 164.182
| 32.7668
| -0.1485
| 4
| 0
| 18
| 52.6
|
CC1(CS(O)(=O)=O)CCC1
|
CC1(CS(=O)(=O)O)CCC1
| false
|
CC(C)(C)CC1(C)CCC1
|
C1CCC1
| 164.226
| 38.3736
| 1.0644
| 2
| 1
| 22
| 54.37
|
CCON1C=C(Cl)C=C1N
|
CCOn1cc(Cl)cc1N
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 160.604
| 40.9754
| 1.1722
| 3
| 1
| 19
| 40.18
|
CNCC12CC1NC(=S)N2
|
CNCC12CC1NC(=S)N2
| true
|
CCCC12CC(C)CC1C2
|
S=C1NC2CC2N1
| 157.242
| 43.9321
| -0.8054
| 2
| 3
| 21
| 36.09
|
CC1CCON(C1)C(N)=S
|
CC1CCON(C(N)=S)C1
| false
|
CC1CCCC(C(C)C)C1
|
C1CCONC1
| 160.242
| 43.2244
| 0.5034
| 2
| 1
| 22
| 38.49
|
CC1=C(N)SC(=C1)C1CC1
|
Cc1cc(C2CC2)sc1N
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CC2)c1
| 153.25
| 45.4434
| 2.51612
| 2
| 1
| 21
| 26.02
|
CON1C=C(C)CS1(=O)=O
|
CON1C=C(C)CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CC=CN1
| 163.198
| 36.3918
| 0.097
| 3
| 0
| 19
| 46.61
|
CC(=N)NCS(=O)(=O)C#N
|
CC(=N)NCS(=O)(=O)C#N
| true
|
CCC(C)(C)CCC(C)C
| 161.186
| 35.9362
| -0.57345
| 4
| 2
| 17
| 93.81
|
|
CC1C2OC1C1=C2SC=C1
|
CC1C2OC1c1sccc12
| false
|
CC1C2CC1C1CCCC21
|
c1cc2c(s1)C1CC2O1
| 152.218
| 40.05
| 2.5102
| 2
| 0
| 18
| 9.23
|
OC12CC1CNNS2(=O)=O
|
O=S1(=O)NNCC2CC21O
| false
|
CC1(C)CCCC2CC21C
|
O=S1(=O)NNCC2CC21
| 164.186
| 33.115
| -1.8675
| 4
| 3
| 18
| 78.43
|
CC(=C)C1=COC(C)=C1Cl
|
C=C(C)c1coc(C)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1ccoc1
| 156.612
| 43.163
| 3.27452
| 1
| 0
| 19
| 13.14
|
O=S1(=O)NCC2=CNN=C12
|
O=S1(=O)NCc2c[nH]nc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NCc2c[nH]nc21
| 159.17
| 32.6132
| -0.7984
| 3
| 2
| 15
| 74.85
|
O=S1(=O)OC2=NNCC2=C1
|
O=S1(=O)C=C2CNN=C2O1
| false
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)C=C2CNN=C2O1
| 160.154
| 33.5255
| -0.853
| 5
| 1
| 14
| 67.76
|
O=C1SC=C2COCCN12
|
O=c1scc2n1CCOC2
| false
|
CC1CCC2CCCCC12
|
O=c1scc2n1CCOC2
| 157.194
| 38.235
| 0.44
| 4
| 0
| 17
| 31.23
|
CCC1=CSC=C1OC=O
|
CCc1cscc1OC=O
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 156.206
| 40.389
| 1.8457
| 3
| 0
| 18
| 26.3
|
O=CNC=CC1=NSC=C1
|
O=CNC=Cc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 154.194
| 40.3477
| 0.8598
| 3
| 1
| 16
| 41.99
|
O=S1(=O)OCC11CCOC1
|
O=S1(=O)OCC12CCOC2
| false
|
CC1(C)CCC12CCCC2
|
O=S1(=O)OCC12CCOC2
| 164.182
| 33.0388
| -0.4945
| 4
| 0
| 18
| 52.6
|
CC1=COC(=N)C(N)=C1Cl
|
Cc1coc(=N)c(N)c1Cl
| false
|
CC1CCC(C)C(C)C1C
|
N=c1cccco1
| 158.588
| 38.7221
| 1.30309
| 3
| 2
| 17
| 63.01
|
CS(=O)(=O)N(O)CC1CC1
|
CS(=O)(=O)N(O)CC1CC1
| true
|
CC(CC1CC1)C(C)(C)C
|
C1CC1
| 165.214
| 36.0603
| 0.0472
| 3
| 1
| 21
| 57.61
|
NCCC1=C(O)SC(N)=C1
|
NCCc1cc(N)sc1O
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 158.226
| 43.1546
| 0.5371
| 4
| 3
| 20
| 72.27
|
COC1CC1N(C)C(N)=S
|
COC1CC1N(C)C(N)=S
| true
|
CCC1CC1C(C)C(C)C
|
C1CC1
| 160.242
| 43.7504
| -0.0509
| 2
| 1
| 22
| 38.49
|
OC1CC1CC1=CN=CS1
|
OC1CC1Cc1cncs1
| false
|
CC1CC1CC1CCCC1
|
c1ncc(CC2CC2)s1
| 155.222
| 39.9318
| 1.0664
| 3
| 1
| 19
| 33.12
|
O=C1NC=CC2=C1C=CS2
|
O=c1[nH]ccc2sccc12
| false
|
CC1CCCC2CCCC12
|
O=c1[nH]ccc2sccc12
| 151.19
| 42.4457
| 1.5896
| 2
| 1
| 15
| 32.86
|
CC1N(C=N)C2=CSN=C12
|
CC1c2nscc2N1C=N
| false
|
CCC1C(C)C2CCCC12
|
c1snc2c1NC2
| 153.21
| 41.7917
| 1.63117
| 3
| 1
| 17
| 39.98
|
CNN1C(CO)CNC1=S
|
CNN1C(=S)NCC1CO
| false
|
CCC1CCC(C)C1CC
|
S=C1NCCN1
| 161.23
| 42.3732
| -1.3282
| 3
| 3
| 21
| 47.53
|
C=NOS(=O)(=O)C#CC#C
|
C#CC#CS(=O)(=O)ON=C
| false
|
CCCCC(C)(C)CCC
| 157.15
| 36.1628
| -0.4575
| 4
| 0
| 13
| 55.73
|
|
CS(=O)(=O)C(=O)C1CC1O
|
CS(=O)(=O)C(=O)C1CC1O
| true
|
CC1CC1C(C)C(C)(C)C
|
C1CC1
| 164.182
| 33.9646
| -1.0616
| 4
| 1
| 18
| 71.44
|
OC1C(C=C)C2=NSN=C12
|
C=CC1c2nsnc2C1O
| false
|
CCC1C(C)C2CCCC12
|
C1Cc2nsnc21
| 154.194
| 37.8068
| 0.8547
| 4
| 1
| 16
| 46.01
|
NC(=S)NCC#CCCO
|
NC(=S)NCC#CCCO
| true
|
CCCCCCCC(C)C
| 158.226
| 44.2669
| -0.7946
| 2
| 3
| 20
| 58.28
|
|
NC=CS(=O)(=O)CCC=O
|
NC=CS(=O)(=O)CCC=O
| true
|
CCCCC(C)(C)CCC
| 163.198
| 37.7952
| -0.5799
| 4
| 1
| 19
| 77.23
|
|
CCC1CC2=CSC=C2C1
|
CCC1Cc2cscc2C1
| false
|
CCC1CC2CCCC2C1
|
c1scc2c1CCC2
| 152.262
| 45.508
| 2.8729
| 1
| 0
| 22
| 0
|
CC1(CC1)NC(=S)NN=C
|
C=NNC(=S)NC1(C)CC1
| false
|
CCCC(C)CC1(C)CC1
|
C1CC1
| 157.242
| 46.0574
| 0.6186
| 2
| 2
| 21
| 36.42
|
N#CC1=CN2N=CSC2=C1
|
N#Cc1cc2scnn2c1
| false
|
CCC1CC2CCCC2C1
|
c1cc2scnn2c1
| 149.178
| 37.784
| 1.26748
| 4
| 0
| 13
| 41.09
|
NC1=C2CCCN2C=C1Cl
|
Nc1c(Cl)cn2c1CCC2
| false
|
CC1CC2CCCC2C1C
|
c1cc2n(c1)CCC2
| 156.616
| 42.1754
| 1.6699
| 2
| 1
| 19
| 30.95
|
CC1=NC2=C(CCCO2)S1
|
Cc1nc2c(s1)CCCO2
| false
|
CC1CC2CCCCC2C1
|
c1nc2c(s1)CCCO2
| 155.222
| 40.667
| 1.77652
| 3
| 0
| 19
| 22.12
|
CNS(=O)(=O)C=CC=NO
|
CNS(=O)(=O)C=CC=NO
| true
|
CCCCCC(C)(C)CC
| 164.186
| 37.398
| -0.4907
| 4
| 2
| 18
| 78.76
|
|
NC1C2C1(N)COS2(=O)=O
|
NC1C2C1(N)COS2(=O)=O
| true
|
CC1C2C(C)(C)CCC12C
|
O=S1(=O)OCC2CC21
| 164.186
| 33.5536
| -2.2466
| 5
| 2
| 18
| 95.41
|
CS(=O)(=O)CC(=C)CC=O
|
C=C(CC=O)CS(C)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 162.21
| 39.5318
| 0.1762
| 3
| 0
| 20
| 51.21
|
|
NC1=NSC2=C1C(=C)C=C2
|
C=C1C=Cc2snc(N)c21
| false
|
CC1CCC2CCC(C)C12
|
C=C1C=Cc2sncc21
| 150.206
| 44.5944
| 1.7653
| 3
| 1
| 16
| 38.91
|
CS(=O)(=O)C(C=NO)C#C
|
C#CC(C=NO)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 161.182
| 37.7433
| -0.5072
| 4
| 1
| 17
| 66.73
|
|
O=CCC1=CC(C=O)=NS1
|
O=CCc1cc(C=O)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 155.178
| 37.2695
| 0.697
| 4
| 0
| 15
| 47.03
|
COC1=CN=CC(N)=C1Cl
|
COc1cncc(N)c1Cl
| false
|
CCC1CCCC(C)C1C
|
c1ccncc1
| 158.588
| 40.2114
| 1.3258
| 3
| 1
| 17
| 48.14
|
C1N=CNC1C1=CN=CS1
|
C1=NCC(c2cncs2)N1
| false
|
C1CCC(C2CCCC2)C1
|
C1=NCC(c2cncs2)N1
| 153.21
| 41.3497
| 0.8157
| 4
| 1
| 17
| 37.28
|
C=CC1=CC(OC=O)=NS1
|
C=Cc1cc(OC=O)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 155.178
| 38.897
| 1.3213
| 4
| 0
| 15
| 39.19
|
CC1(CO)CCS(=O)(=O)C1
|
CC1(CO)CCS(=O)(=O)C1
| true
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)CCCC1
| 164.226
| 38.4636
| -0.1965
| 3
| 1
| 22
| 54.37
|
CCOS(=O)(=O)C(=O)C=C
|
C=CC(=O)S(=O)(=O)OCC
| false
|
CCCC(C)(C)C(C)CC
| 164.182
| 35.7498
| 0.0653
| 4
| 0
| 18
| 60.44
|
|
CN=C1NCC2=C1N=CS2
|
CN=C1NCc2scnc21
| false
|
CCC1CCC2CCCC12
|
N=C1NCc2scnc21
| 153.21
| 41.4147
| 0.6227
| 3
| 1
| 17
| 37.28
|
CC1(NC1S(N)(=O)=O)C#C
|
C#CC1(C)NC1S(N)(=O)=O
| false
|
CCC1(C)CC1C(C)(C)C
|
C1CN1
| 160.198
| 37.2689
| -1.4039
| 3
| 2
| 18
| 82.1
|
CNS(=O)(=O)NC(C)C#C
|
C#CC(C)NS(=O)(=O)NC
| false
|
CCC(C)CC(C)(C)CC
| 162.214
| 39.4102
| -0.9381
| 2
| 2
| 20
| 58.2
|
|
CC12CCCC(N1)S2(=O)=O
|
CC12CCCC(N1)S2(=O)=O
| true
|
CC12CCCC(C1)C2(C)C
|
O=S1(=O)C2CCCC1N2
| 161.226
| 38.0995
| 0.2306
| 3
| 1
| 21
| 46.17
|
CN1C(=S)NC(=CN)C1=O
|
CN1C(=O)C(=CN)NC1=S
| false
|
CCC1CC(C)C(C)C1C
|
C=C1NC(=S)NC1=O
| 157.198
| 40.7741
| -0.867
| 3
| 2
| 17
| 58.36
|
C=C1CCN(C=N)C(=S)N1
|
C=C1CCN(C=N)C(=S)N1
| true
|
CCC1CCC(C)CC1C
|
C=C1CCNC(=S)N1
| 155.226
| 44.9804
| 0.68737
| 2
| 2
| 19
| 39.12
|
CN=C1N(N)SC=C1C#C
|
C#Cc1csn(N)c1=NC
| false
|
CCC1CCC(C)C1CC
|
N=c1ccs[nH]1
| 153.21
| 41.8814
| -0.2248
| 4
| 1
| 17
| 43.31
|
CC(C=O)C(=C)S(C)(=O)=O
|
C=C(C(C)C=O)S(C)(=O)=O
| false
|
CCC(C)C(C)C(C)(C)C
| 162.21
| 39.2118
| 0.3797
| 3
| 0
| 20
| 51.21
|
|
CC(O)C1=C(N)SC(N)=C1
|
CC(O)c1cc(N)sc1N
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 158.226
| 43.7776
| 0.9658
| 4
| 3
| 20
| 72.27
|
CC1(C)CC(=O)NS1(=O)=O
|
CC1(C)CC(=O)NS1(=O)=O
| true
|
CC1CC(C)(C)C(C)(C)C1
|
O=C1CCS(=O)(=O)N1
| 163.198
| 35.7585
| -0.3853
| 3
| 1
| 19
| 63.24
|
CC1=CC=C(CNC=O)S1
|
Cc1ccc(CNC=O)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.222
| 41.9597
| 1.30252
| 2
| 1
| 19
| 29.1
|
CC(C(N)=N)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(C)C(=N)N
| false
|
CCC(C)(C)C(C)C(C)C
| 162.214
| 40.4929
| -0.13083
| 3
| 2
| 20
| 84.01
|
|
CN(C1CC1CO)C(N)=S
|
CN(C(N)=S)C1CC1CO
| false
|
CCC1CC1C(C)C(C)C
|
C1CC1
| 160.242
| 43.5292
| -0.4574
| 2
| 2
| 22
| 49.49
|
OS(=O)(=O)CC1=NNCC1
|
O=S(=O)(O)CC1=NNCC1
| false
|
CC(C)(C)CC1CCCC1
|
C1=NNCC1
| 164.186
| 36.4703
| -0.7765
| 4
| 2
| 18
| 78.76
|
NC1=CC=C(S1)C(=C)C#C
|
C#CC(=C)c1ccc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 149.218
| 46.5984
| 1.9767
| 2
| 1
| 17
| 26.02
|
OCC1=CC2=CSC=C2O1
|
OCc1cc2cscc2o1
| false
|
CCC1CC2CCCC2C1
|
c1cc2cscc2o1
| 154.19
| 40.0138
| 1.9866
| 3
| 1
| 16
| 33.37
|
OC1C2CC1C1=C2SN=N1
|
OC1C2CC1c1snnc12
| false
|
CC1C2CC1C1CCCC21
|
C1C2CC1c1snnc12
| 154.194
| 36.0148
| 0.4835
| 4
| 1
| 16
| 46.01
|
CNS(=O)(=O)CC=CCN
|
CNS(=O)(=O)CC=CCN
| true
|
CCCCCC(C)(C)CC
| 164.23
| 41.0409
| -0.9495
| 3
| 2
| 22
| 72.19
|
|
CC1=NCCS(=O)(=O)ON1
|
CC1=NCCS(=O)(=O)ON1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CCN=CNO1
| 164.186
| 35.9835
| -0.7306
| 5
| 1
| 18
| 67.76
|
CC1NC1C1=CSC(C)=N1
|
Cc1nc(C2NC2C)cs1
| false
|
CC1CCC(C2CC2C)C1
|
c1nc(C2CN2)cs1
| 154.238
| 42.1897
| 1.48432
| 3
| 1
| 20
| 34.83
|
CC1=NC2=C(CC(=O)N2)S1
|
Cc1nc2c(s1)CC(=O)N2
| false
|
CC1CC2CC(C)CC2C1
|
O=C1Cc2scnc2N1
| 154.194
| 39.1847
| 0.94612
| 3
| 1
| 16
| 41.99
|
CC1=CSN=C1OCCO
|
Cc1csnc1OCCO
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 159.21
| 39.4318
| 0.82262
| 4
| 1
| 19
| 42.35
|
CCNN1SC(=O)N=C1C
|
CCNn1sc(=O)nc1C
| false
|
CCCC1CC(C)CC1C
|
O=c1nc[nH]s1
| 159.214
| 41.0127
| 0.17662
| 5
| 1
| 19
| 46.92
|
ON=CNCC1=CSC=N1
|
ON=CNCc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 157.198
| 39.2322
| 0.6502
| 4
| 2
| 17
| 57.51
|
CC12OCC1C=CS2(=O)=O
|
CC12OCC1C=CS2(=O)=O
| true
|
CC1(C)CCC2CCC21C
|
O=S1(=O)C=CC2COC21
| 160.194
| 35.9068
| 0.2911
| 3
| 0
| 18
| 43.37
|
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