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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CC1=C(C=CS1)C#C
|
C#Cc1ccsc1C#CC
| false
|
CCCC1CCCC1CC
|
c1ccsc1
| 146.214
| 44.806
| 2.1008
| 1
| 0
| 16
| 0
|
CC(N)(CO)C1=NSC=C1
|
CC(N)(CO)c1ccsn1
| false
|
CCC(C)(C)C1CCCC1
|
c1cnsc1
| 158.226
| 40.7392
| 0.3093
| 4
| 2
| 20
| 59.14
|
NC1CCC2=NSC=C2C1
|
NC1CCc2nscc2C1
| false
|
CC1CCC2CCCC2C1
|
c1snc2c1CCCC2
| 154.238
| 42.1144
| 0.9591
| 3
| 1
| 20
| 38.91
|
C=CC#CCC1=NC=NS1
|
C=CC#CCc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 150.206
| 41.586
| 1.27
| 3
| 0
| 16
| 25.78
|
CCN(C(N)=S)C(=C)CN
|
C=C(CN)N(CC)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 159.258
| 47.3598
| 0.0243
| 2
| 2
| 23
| 55.28
|
|
CC#CC(C#C)S(N)(=O)=O
|
C#CC(C#CC)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 157.194
| 39.1782
| -0.7
| 2
| 1
| 17
| 60.16
|
|
C=C1CCC2OC1S2(=O)=O
|
C=C1CCC2OC1S2(=O)=O
| true
|
CC1CCC2CC1C2(C)C
|
C=C1CCC2OC1S2(=O)=O
| 160.194
| 35.9548
| 0.4336
| 3
| 0
| 18
| 43.37
|
CCC1(OC1C)S(N)(=O)=O
|
CCC1(S(N)(=O)=O)OC1C
| false
|
CCC1(C(C)(C)C)CC1C
|
C1CO1
| 165.214
| 36.6762
| -0.2001
| 3
| 1
| 21
| 72.69
|
CN1CC(C)(C)N(O)C1=S
|
CN1CC(C)(C)N(O)C1=S
| true
|
CC1CC(C)(C)C(C)C1C
|
S=C1NCCN1
| 160.242
| 42.9325
| 0.6865
| 2
| 1
| 22
| 26.71
|
CC1=NC(=C(N)S1)[N+]([O-])=O
|
Cc1nc([N+](=O)[O-])c(N)s1
| false
|
CC1CC(C)C(C(C)C)C1
|
c1cscn1
| 159.17
| 37.9178
| 0.94192
| 5
| 1
| 15
| 82.05
|
O=S1(=O)OCC2NN=CC12
|
O=S1(=O)OCC2NN=CC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)OCC2NN=CC21
| 162.17
| 34.0755
| -1.3274
| 5
| 1
| 16
| 67.76
|
CNN=C1CCS(=O)(=O)C1
|
CNN=C1CCS(=O)(=O)C1
| true
|
CCCC1CCC(C)(C)C1
|
N=C1CCS(=O)(=O)C1
| 162.214
| 39.7655
| -0.6197
| 4
| 1
| 20
| 58.53
|
C=CNC(=N)C1=CC=CS1
|
C=CNC(=N)c1cccs1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 152.222
| 44.4804
| 1.80657
| 2
| 2
| 18
| 35.88
|
N=C1NC(=S)NCCCO1
|
N=C1NC(=S)NCCCO1
| true
|
CC1CCCCCC(C)C1
|
N=C1NC(=S)NCCCO1
| 159.214
| 42.0321
| -0.19443
| 3
| 3
| 19
| 57.14
|
OCCS(=O)(=O)CC1CO1
|
O=S(=O)(CCO)CC1CO1
| false
|
CCCC(C)(C)CC1CC1
|
C1CO1
| 166.198
| 35.4796
| -1.2077
| 4
| 1
| 20
| 66.9
|
CC(C#C)C1=CSC=C1C
|
C#CC(C)c1cscc1C
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 150.246
| 46.304
| 2.79322
| 1
| 0
| 20
| 0
|
ON1CC2=CSC=C2C1=N
|
N=C1c2cscc2CN1O
| false
|
CC1CC2CCCC2C1C
|
N=C1NCc2cscc21
| 154.194
| 38.4772
| 1.27827
| 3
| 2
| 16
| 47.32
|
CNC1C(C)OCS1(=O)=O
|
CNC1C(C)OCS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)CCOC1
| 165.214
| 37.1815
| -0.6771
| 4
| 1
| 21
| 55.4
|
NC(=S)NC=NCCC#N
|
N#CCCN=CNC(N)=S
| false
|
CCCCCCCC(C)C
| 156.214
| 43.5101
| -0.23842
| 3
| 2
| 18
| 74.2
|
|
C=C1N(C=O)C=CS1(=O)=O
|
C=C1N(C=O)C=CS1(=O)=O
| true
|
CCC1CCC(C)(C)C1C
|
C=C1NC=CS1(=O)=O
| 159.166
| 35.1028
| -0.1844
| 3
| 0
| 15
| 54.45
|
CCOC1=CN(N)C(=N)S1
|
CCOc1cn(N)c(=N)s1
| false
|
CCCC1CC(C)C(C)C1
|
N=c1[nH]ccs1
| 159.214
| 39.4831
| 0.14157
| 5
| 2
| 19
| 64.03
|
NC(=S)NC(=C)C#CC=O
|
C=C(C#CC=O)NC(N)=S
| false
|
CCCCC(C)CC(C)C
| 154.194
| 42.9011
| -0.4644
| 2
| 2
| 16
| 55.12
|
|
CC(C)(C)C1CS(=O)(=O)O1
|
CC(C)(C)C1CS(=O)(=O)O1
| true
|
CC1(C)CC(C(C)(C)C)C1
|
O=S1(=O)CCO1
| 164.226
| 38.1148
| 0.7611
| 3
| 0
| 22
| 43.37
|
NC1=C2CN3CC3C2=CS1
|
Nc1scc2c1CN1CC21
| false
|
CC1CCC2C1CC1CC12
|
c1scc2c1CN1CC21
| 152.222
| 41.8824
| 1.2006
| 3
| 1
| 18
| 29.03
|
COC1=NC(=N)SN1C=C
|
C=Cn1sc(=N)nc1OC
| false
|
CCC1CC(C)CC1CC
|
N=c1nc[nH]s1
| 157.198
| 38.8977
| 0.53317
| 5
| 1
| 17
| 50.9
|
CNC1=NSC(NC)=C1C
|
CNc1nsc(NC)c1C
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 157.242
| 45.9444
| 1.53492
| 4
| 2
| 21
| 36.95
|
CNC1=CSC=C1C(C)O
|
CNc1cscc1C(C)O
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 157.238
| 44.4995
| 1.8431
| 3
| 2
| 21
| 32.26
|
NCC1=CC=C(Cl)C=C1O
|
NCc1ccc(Cl)cc1O
| false
|
CCC1CCC(C)CC1C
|
c1ccccc1
| 157.6
| 41.0082
| 1.5043
| 2
| 2
| 18
| 46.25
|
COCC1CC2=NSN=C12
|
COCC1Cc2nsnc21
| false
|
CCCC1CC2CCCC12
|
C1Cc2nsnc21
| 156.21
| 38.23
| 0.8242
| 4
| 0
| 18
| 35.01
|
CCCC1=CSC(O)=C1C
|
CCCc1csc(O)c1C
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 156.25
| 44.7158
| 2.71462
| 2
| 1
| 22
| 20.23
|
CC=COCC1=CC=NS1
|
CC=COCc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 155.222
| 41.717
| 2.1933
| 3
| 0
| 19
| 22.12
|
COCOC=CS(C)(=O)=O
|
COCOC=CS(C)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 166.198
| 36.9448
| 0.1227
| 4
| 0
| 20
| 52.6
|
|
C=COCC1=CSC(=O)N1
|
C=COCc1csc(=O)[nH]1
| false
|
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 157.194
| 39.9257
| 1.0965
| 3
| 1
| 17
| 42.09
|
NC1CN(N2CC2)S1(=O)=O
|
NC1CN(N2CC2)S1(=O)=O
| true
|
CC1CC(C2CC2)C1(C)C
|
O=S1(=O)CCN1N1CC1
| 163.202
| 35.1742
| -1.8528
| 4
| 1
| 19
| 66.41
|
C#CC1CN2C=CSC2=N1
|
C#CC1CN2C=CSC2=N1
| true
|
CCC1CC2CCCC2C1
|
C1=CN2CCN=C2S1
| 150.206
| 43.493
| 0.8778
| 3
| 0
| 16
| 15.6
|
CC(C)=CN1C=CSC1=O
|
CC(C)=Cn1ccsc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1[nH]ccs1
| 155.222
| 44.2
| 1.7905
| 3
| 0
| 19
| 22
|
CC1=C(CCO1)NC(N)=S
|
CC1=C(NC(N)=S)CCO1
| false
|
CC(C)CC1CCCC1C
|
C1=COCC1
| 158.226
| 43.1901
| 0.4714
| 2
| 2
| 20
| 47.28
|
CC(=NN)C1=CC(Cl)=CS1
|
CC(=NN)c1cc(Cl)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 174.656
| 45.7274
| 2.0842
| 3
| 1
| 17
| 38.38
|
C=C1CC(=O)NS(=O)(=O)N1
|
C=C1CC(=O)NS(=O)(=O)N1
| true
|
CC1CC(C)CC(C)(C)C1
|
C=C1CC(=O)NS(=O)(=O)N1
| 162.17
| 33.9552
| -1.1456
| 3
| 2
| 16
| 75.27
|
CC1=NSC2=NCC(=O)N12
|
CC1=NSC2=NCC(=O)N12
| true
|
CC1CCC2CCC(C)C12
|
O=C1CN=C2SN=CN12
| 155.182
| 39.848
| 0.2648
| 4
| 0
| 15
| 45.03
|
NCC1=CSC(=C1)N1CC1
|
NCc1csc(N2CC2)c1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(N2CC2)c1
| 154.238
| 44.4234
| 1.0268
| 3
| 1
| 20
| 29.03
|
CC1=C(CO)NC(N)=C1Cl
|
Cc1c(CO)[nH]c(N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 160.604
| 40.8749
| 1.05102
| 2
| 3
| 19
| 62.04
|
CCC(N)C1=NSNC1=O
|
CCC(N)c1ns[nH]c1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1cns[nH]1
| 159.214
| 39.9541
| 0.2412
| 4
| 2
| 19
| 71.77
|
C=C1C=CN2C(=O)SN=C12
|
C=c1ccn2c(=O)snc12
| false
|
CC1CCC2C(C)CCC12
|
C=c1ccn2c(=O)snc12
| 152.178
| 40.079
| -0.1148
| 4
| 0
| 14
| 34.37
|
CN1C2CC(C2)NNC1=S
|
CN1C(=S)NNC2CC1C2
| false
|
CC1CCC2CC(C2)C1C
|
S=C1NNC2CC(C2)N1
| 157.242
| 43.4424
| -0.1581
| 2
| 2
| 21
| 27.3
|
NC12CC1C1CN1S2(=O)=O
|
NC12CC1C1CN1S2(=O)=O
| true
|
CC1(C)C2CC2C2CC21C
|
O=S1(=O)C2CC2C2CN21
| 160.198
| 34.4392
| -1.3111
| 3
| 1
| 18
| 63.17
|
C=C1CN=C2NSC(=O)N12
|
C=C1CN=C2NSC(=O)N12
| true
|
CC1CCC2CCC(C)C12
|
C=C1CN=C2NSC(=O)N12
| 155.182
| 39.4037
| 0.5431
| 4
| 1
| 15
| 44.7
|
NC1=C2CNCC2=C(O)S1
|
Nc1sc(O)c2c1CNC2
| false
|
CC1CC(C)C2CCCC12
|
c1scc2c1CNC2
| 156.21
| 40.9399
| 0.6391
| 4
| 3
| 18
| 58.28
|
CC12CC(OS1(=O)=O)C2=O
|
CC12CC(OS1(=O)=O)C2=O
| true
|
CC1C2CC(C)(C)C1(C)C2
|
O=C1C2CC1S(=O)(=O)O2
| 162.166
| 31.8218
| -0.5535
| 4
| 0
| 16
| 60.44
|
CC(CS(N)(=O)=O)C(C)=C
|
C=C(C)C(C)CS(N)(=O)=O
| false
|
CC(C)C(C)CC(C)(C)C
| 163.242
| 41.9522
| 0.4871
| 2
| 1
| 23
| 60.16
|
|
NC1=NSN=C1C=CC#C
|
C#CC=Cc1nsnc1N
| false
|
CCCCC1CCCC1C
|
c1cnsn1
| 151.194
| 42.1884
| 0.7667
| 4
| 1
| 15
| 51.8
|
CC1C=CS(=O)(=O)C2CN12
|
CC1C=CS(=O)(=O)C2CN12
| true
|
CC1CCC(C)(C)C2CC12
|
O=S1(=O)C=CCN2CC21
| 159.21
| 38.0158
| -0.0413
| 3
| 0
| 19
| 37.15
|
C=C1OS(=O)(=O)C(=O)C1=C
|
C=C1OS(=O)(=O)C(=O)C1=C
| true
|
CC1CC(C)(C)C(C)C1C
|
C=C1OS(=O)(=O)C(=O)C1=C
| 160.15
| 33.2918
| -0.0571
| 4
| 0
| 14
| 60.44
|
CC(=C)C1=CC(CO)=CS1
|
C=C(C)c1cc(CO)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 154.234
| 44.9498
| 2.2735
| 2
| 1
| 20
| 20.23
|
CC1(C)ONS(=O)(=O)C1=C
|
C=C1C(C)(C)ONS1(=O)=O
| false
|
CC1C(C)(C)CCC1(C)C
|
C=C1CONS1(=O)=O
| 163.198
| 36.3595
| 0.1433
| 3
| 1
| 19
| 55.4
|
CC1=CC=C(NCC=O)S1
|
Cc1ccc(NCC=O)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.222
| 43.6097
| 1.66732
| 3
| 1
| 19
| 29.1
|
ClC1=CC=NC2=C1SC=C2
|
Clc1ccnc2ccsc12
| false
|
CC1CCCC2CCCC12
|
c1cnc2ccsc2c1
| 169.636
| 44.63
| 2.9497
| 2
| 0
| 14
| 12.89
|
O=S1(=O)CCCC(=C1)C#N
|
N#CC1=CS(=O)(=O)CCC1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCCC1
| 157.194
| 36.7168
| 0.60248
| 3
| 0
| 17
| 57.93
|
O=S1(=O)CCC11OC=CO1
|
O=S1(=O)CCC12OC=CO2
| false
|
CC1(C)CCC12CCCC2
|
O=S1(=O)CCC12OC=CO2
| 162.166
| 32.4448
| -0.0233
| 4
| 0
| 16
| 52.6
|
CC12CC1C1NC1S2(=O)=O
|
CC12CC1C1NC1S2(=O)=O
| true
|
CC1(C)C2CC2C2CC21C
|
O=S1(=O)C2CC2C2NC21
| 159.21
| 36.1435
| -0.5087
| 3
| 1
| 19
| 56.08
|
CC1=CC(=NC=C1Cl)C#C
|
C#Cc1cc(C)c(Cl)cn1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 151.596
| 41.919
| 2.02472
| 1
| 0
| 16
| 12.89
|
CC(C)=CC1=CSC(C)=C1
|
CC(C)=Cc1csc(C)c1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 152.262
| 48.381
| 3.47972
| 1
| 0
| 22
| 0
|
C1NCC(=C1)C1=NN=CS1
|
C1=C(c2nncs2)CNC1
| false
|
C1CCC(C2CCCC2)C1
|
C1=C(c2nncs2)CNC1
| 153.21
| 40.7557
| 0.5247
| 4
| 1
| 17
| 37.81
|
CNC1=NN(C)C(O)=C1Cl
|
CNc1nn(C)c(O)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cn[nH]c1
| 161.592
| 39.4295
| 0.8208
| 4
| 2
| 18
| 50.08
|
CC1C(C)C1C1=CN=NS1
|
CC1C(C)C1c1cnns1
| false
|
CC1C(C)C1C1CCCC1
|
c1nnsc1C1CC1
| 154.238
| 40.978
| 1.9075
| 3
| 0
| 20
| 25.78
|
CC(=O)C1=CSC(N)=C1O
|
CC(=O)c1csc(N)c1O
| false
|
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 157.194
| 40.4007
| 1.2385
| 4
| 2
| 17
| 63.32
|
CCNC1=C(Cl)C(C)=CS1
|
CCNc1scc(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 175.684
| 48.2297
| 3.14172
| 2
| 1
| 20
| 12.03
|
CC#CC(C)CNC(N)=S
|
CC#CC(C)CNC(N)=S
| true
|
CCCC(C)CCC(C)C
| 156.254
| 47.4021
| 0.479
| 1
| 2
| 22
| 38.05
|
|
CC12CC(O1)S(=O)(=O)C=C2
|
CC12C=CS(=O)(=O)C(C1)O2
| false
|
CC12CCC(C)(C)C(C1)C2
|
O=S1(=O)C=CC2CC1O2
| 160.194
| 35.9548
| 0.4336
| 3
| 0
| 18
| 43.37
|
CCCN(NCC)C(N)=S
|
CCCN(NCC)C(N)=S
| true
|
CCCC(CCC)C(C)C
| 161.274
| 47.4591
| 0.4665
| 2
| 2
| 25
| 41.29
|
|
C=C(CC1=NN=NS1)C=O
|
C=C(C=O)Cc1nnns1
| false
|
CCC(C)CC1CCCC1
|
c1nnns1
| 155.182
| 36.612
| 0.2307
| 5
| 0
| 15
| 55.74
|
CCC1=C(NC)SC(O)=C1
|
CCc1cc(O)sc1NC
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 157.238
| 44.9085
| 2.0578
| 3
| 2
| 21
| 32.26
|
CC=CCN1C=CSC1=N
|
CC=CCn1ccsc1=N
| false
|
CCCCC1CCCC1C
|
N=c1[nH]ccs1
| 154.238
| 42.9777
| 1.60517
| 3
| 1
| 20
| 28.78
|
NC1=CC(Cl)=CC(Cl)=C1N
|
Nc1cc(Cl)cc(Cl)c1N
| false
|
CC1CC(C)C(C)C(C)C1
|
c1ccccc1
| 177.034
| 45.2868
| 2.1578
| 2
| 2
| 16
| 52.04
|
CC(C=C)C1=C(N)C=NS1
|
C=CC(C)c1sncc1N
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 154.238
| 45.1384
| 2.0148
| 3
| 1
| 20
| 38.91
|
CCCC1(CC1)S(N)(=O)=O
|
CCCC1(S(N)(=O)=O)CC1
| false
|
CCCC1(C(C)(C)C)CC1
|
C1CC1
| 163.242
| 39.9802
| 0.6076
| 2
| 1
| 23
| 60.16
|
CC1=NSC(=N1)C(=O)C=C
|
C=CC(=O)c1nc(C)ns1
| false
|
CCC(C)C1CCC(C)C1
|
c1ncsn1
| 154.194
| 39.1735
| 1.21522
| 4
| 0
| 16
| 42.85
|
CN(NCC(C)=O)C(N)=S
|
CC(=O)CNN(C)C(N)=S
| false
|
CC(C)CCC(C)C(C)C
| 161.23
| 43.2321
| -0.7446
| 3
| 2
| 21
| 58.36
|
|
CCC1(OC1C)S(O)(=O)=O
|
CCC1(S(=O)(=O)O)OC1C
| false
|
CCC1(C(C)(C)C)CC1C
|
C1CO1
| 166.198
| 35.1176
| 0.3992
| 3
| 1
| 20
| 66.9
|
N=CNC=CC1=CSN=C1
|
N=CNC=Cc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 153.21
| 43.0674
| 1.31047
| 3
| 2
| 17
| 48.77
|
CC=C(CN)C1=CSN=N1
|
CC=C(CN)c1csnn1
| false
|
CCC(CC)C1CCCC1
|
c1csnn1
| 155.226
| 42.6144
| 0.9001
| 4
| 1
| 19
| 51.8
|
CC(O)C#CC1=NN=NS1
|
CC(O)C#Cc1nnns1
| false
|
CC(C)CCC1CCCC1
|
c1nnns1
| 155.182
| 36.2628
| -0.3346
| 5
| 1
| 15
| 58.9
|
CC1C2C1C1OC2S1(=O)=O
|
CC1C2C1C1OC2S1(=O)=O
| true
|
CC1C2C1C1CC2C1(C)C
|
O=S1(=O)C2OC1C1CC12
| 160.194
| 33.7248
| -0.0207
| 3
| 0
| 18
| 43.37
|
CCN1C(C)=CC(Cl)=C1O
|
CCn1c(C)cc(Cl)c1O
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 159.616
| 41.5178
| 2.17542
| 2
| 1
| 20
| 25.16
|
OCC1=CC(=NS1)C1CO1
|
OCc1cc(C2CO2)ns1
| false
|
CCC1CCC(C2CC2)C1
|
c1cc(C2CO2)ns1
| 157.194
| 36.7298
| 0.7067
| 4
| 1
| 17
| 45.65
|
CC(=O)NCC1=CSN=N1
|
CC(=O)NCc1csnn1
| false
|
CC(C)CCC1CCCC1
|
c1csnn1
| 157.198
| 37.4297
| 0.1742
| 4
| 1
| 17
| 54.88
|
O=S1(=O)CNC2(CC2)CO1
|
O=S1(=O)CNC2(CC2)CO1
| true
|
CC1(C)CCC2(CC1)CC2
|
O=S1(=O)CNC2(CC2)CO1
| 163.198
| 34.8395
| -0.5739
| 4
| 1
| 19
| 55.4
|
CS(=O)(=O)C1COCC1=O
|
CS(=O)(=O)C1COCC1=O
| true
|
CC1CCCC1C(C)(C)C
|
O=C1CCOC1
| 164.182
| 34.4578
| -1.0011
| 4
| 0
| 18
| 60.44
|
OC1=CC=C(COC=C)S1
|
C=COCc1ccc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 156.206
| 40.9698
| 2.1138
| 3
| 1
| 18
| 29.46
|
NC1CNC2=C(N)SC=C12
|
Nc1scc2c1NCC2N
| false
|
CC1CCC2C(C)CCC12
|
c1scc2c1CCN2
| 155.226
| 44.1495
| 0.7556
| 4
| 3
| 19
| 64.07
|
CC1(O)CN2N=CC(Cl)=C12
|
CC1(O)Cn2ncc(Cl)c21
| false
|
CC1CCC2CC(C)(C)C12
|
c1cc2n(n1)CC2
| 158.588
| 36.8078
| 0.7576
| 3
| 1
| 17
| 38.05
|
CC(=C)C1=CC(C)=C(N)S1
|
C=C(C)c1cc(C)c(N)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1ccsc1
| 153.25
| 48.1764
| 2.67182
| 2
| 1
| 21
| 26.02
|
NC(=S)NC1=NCCC1=C
|
C=C1CCN=C1NC(N)=S
| false
|
CC(C)CC1CCCC1C
|
C=C1C=NCC1
| 155.226
| 45.9801
| 0.178
| 2
| 2
| 19
| 50.41
|
CNN1C(CS1(=O)=O)C=O
|
CNN1C(C=O)CS1(=O)=O
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 164.186
| 34.5375
| -1.6663
| 4
| 1
| 18
| 66.48
|
CC1CC1C(=O)S(N)(=O)=O
|
CC1CC1C(=O)S(N)(=O)=O
| true
|
CC1CC1C(C)C(C)(C)C
|
C1CC1
| 163.198
| 35.3852
| -0.5425
| 3
| 1
| 19
| 77.23
|
CC1=C(N)SC(=N1)C1CC1
|
Cc1nc(C2CC2)sc1N
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CC2)n1
| 154.238
| 43.2384
| 1.91112
| 3
| 1
| 20
| 38.91
|
CN1C(N)=C(C)C(Cl)=C1N
|
Cc1c(Cl)c(N)n(C)c1N
| false
|
CC1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 159.62
| 43.9848
| 1.15132
| 3
| 2
| 20
| 56.97
|
O=S1(=O)C=NC2=C1C=CO2
|
O=S1(=O)C=Nc2occc21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)C=Nc2occc21
| 157.15
| 34.0458
| 0.7267
| 4
| 0
| 13
| 59.64
|
O=S1(=O)NNCC2(CC2)N1
|
O=S1(=O)NNCC2(CC2)N1
| true
|
CC1(C)CCCC2(CC2)C1
|
O=S1(=O)NNCC2(CC2)N1
| 163.202
| 35.1589
| -1.5388
| 3
| 3
| 19
| 70.23
|
CCC(OC)C1=NN=CS1
|
CCC(OC)c1nncs1
| false
|
CCC(CC)C1CCCC1
|
c1nncs1
| 158.226
| 39.95
| 1.6356
| 4
| 0
| 20
| 35.01
|
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