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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(Cl)C(=O)ON1C=C
|
C=Cn1oc(=O)c(Cl)c1C
| false
|
CCC1CC(C)C(C)C1C
|
O=c1cc[nH]o1
| 159.572
| 39.102
| 1.50362
| 3
| 0
| 16
| 35.14
|
NN=C1OC=C(Cl)C=C1N
|
NN=c1occ(Cl)cc1N
| false
|
CCC1CCC(C)CC1C
|
N=c1cccco1
| 159.576
| 37.8808
| 0.2896
| 4
| 2
| 16
| 77.54
|
NCC1CNS(=O)(=O)OC1
|
NCC1CNS(=O)(=O)OC1
| true
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)NCCCO1
| 166.202
| 35.4189
| -1.5741
| 4
| 2
| 20
| 81.42
|
CC1NCC2=C1SC(N)=N2
|
CC1NCc2nc(N)sc21
| false
|
CC1CC2CCC(C)C2C1
|
c1nc2c(s1)CNC2
| 155.226
| 41.7811
| 0.8895
| 4
| 2
| 19
| 50.94
|
C=CC=COS(=O)(=O)C#C
|
C#CS(=O)(=O)OC=CC=C
| false
|
CCCCCC(C)(C)CC
| 158.178
| 38.1748
| 0.6232
| 3
| 0
| 16
| 43.37
|
|
COC1=C(C)N=C(S1)C#N
|
COc1sc(C#N)nc1C
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 154.194
| 38.118
| 1.3318
| 4
| 0
| 16
| 45.91
|
CC(=C)CN1SC=NC1=N
|
C=C(C)Cn1scnc1=N
| false
|
CC(C)CC1CCCC1C
|
N=c1ncs[nH]1
| 155.226
| 40.7727
| 1.00017
| 4
| 1
| 19
| 41.67
|
CN1CC1S(=O)(=O)C1CN1
|
CN1CC1S(=O)(=O)C1CN1
| true
|
CC1CC1C(C)(C)C1CC1
|
O=S(=O)(C1CN1)C1CN1
| 162.214
| 37.1285
| -1.398
| 4
| 1
| 20
| 59.09
|
CN1CC(C#C)N(N)C1=S
|
C#CC1CN(C)C(=S)N1N
| false
|
CCC1CC(C)C(C)C1C
|
S=C1NCCN1
| 155.226
| 43.8754
| -0.6058
| 2
| 1
| 19
| 32.5
|
CCC(=N)NS(=O)(=O)OC
|
CCC(=N)NS(=O)(=O)OC
| true
|
CCC(C)CC(C)(C)CC
| 166.202
| 37.0822
| -0.14553
| 4
| 2
| 20
| 79.25
|
|
CC1C2CC=CN2S1(=O)=O
|
CC1C2CC=CN2S1(=O)=O
| true
|
CC1C2CCCC2C1(C)C
|
O=S1(=O)CC2CC=CN21
| 159.21
| 37.7658
| 0.3063
| 2
| 0
| 19
| 37.38
|
C(CC1=CSN=N1)N1CC1
|
c1snnc1CCN1CC1
| false
|
C1CCC(CCC2CC2)C1
|
c1snnc1CCN1CC1
| 155.226
| 40.053
| 0.3962
| 4
| 0
| 19
| 28.79
|
CN1C2=C(O)C(Cl)=C1C=C2
|
Cn1c2ccc1c(Cl)c2O
| false
|
CC1C(C)C2CCC1C2C
|
c1cc2ccc1[nH]2
| 155.584
| 40.7798
| 1.9751
| 2
| 1
| 16
| 25.16
|
O=COC1=CSN=C1C#C
|
C#Cc1nscc1OC=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 153.162
| 36.741
| 0.6596
| 4
| 0
| 13
| 39.19
|
CC1=NSC(=N1)C1COC1
|
Cc1nsc(C2COC2)n1
| false
|
CC1CCC(C2CCC2)C1
|
c1nsc(C2COC2)n1
| 156.21
| 38.206
| 0.96032
| 4
| 0
| 18
| 35.01
|
OC1C2CC2S(=O)(=O)C1O
|
O=S1(=O)C(O)C(O)C2CC21
| false
|
CC1C2CC2C(C)(C)C1C
|
O=S1(=O)CCC2CC21
| 164.182
| 32.8284
| -1.5174
| 4
| 2
| 18
| 74.6
|
O=S1(=O)C2CC1N1CC2C1
|
O=S1(=O)C2CC1N1CC2C1
| true
|
CC1(C)C2CC1C1CC2C1
|
O=S1(=O)C2CC1N1CC2C1
| 159.21
| 36.1758
| -0.555
| 3
| 0
| 19
| 37.38
|
O=S1(=O)C2CCNCC1O2
|
O=S1(=O)C2CCNCC1O2
| true
|
CC1(C)C2CCCCC1C2
|
O=S1(=O)C2CCNCC1O2
| 163.198
| 35.0675
| -0.9231
| 4
| 1
| 19
| 55.4
|
CC(O)CC1CS(=O)(=O)O1
|
CC(O)CC1CS(=O)(=O)O1
| true
|
CC(C)CC1CC(C)(C)C1
|
O=S1(=O)CCO1
| 166.198
| 34.9576
| -0.5141
| 4
| 1
| 20
| 63.6
|
N=CN1C2C=CS(=O)(=O)C12
|
N=CN1C2C=CS(=O)(=O)C21
| false
|
CCC1C2CCC(C)(C)C12
|
O=S1(=O)C=CC2NC21
| 158.182
| 36.2585
| -0.45413
| 3
| 1
| 16
| 61
|
NC(=S)N1N=CC=C1C=C
|
C=Cc1ccnn1C(N)=S
| false
|
CCC1CCCC1C(C)C
|
c1cn[nH]c1
| 153.21
| 44.5014
| 0.6178
| 3
| 1
| 17
| 43.84
|
CC1(N)C(NS1(=O)=O)C#C
|
C#CC1NS(=O)(=O)C1(C)N
| false
|
CCC1CC(C)(C)C1(C)C
|
O=S1(=O)CCN1
| 160.198
| 37.2689
| -1.4039
| 3
| 2
| 18
| 72.19
|
OC1=C(Cl)C2=C(S1)C=CC2
|
Oc1sc2c(c1Cl)CC=C2
| false
|
CC1CC2CCCC2C1C
|
C1=Cc2sccc2C1
| 172.636
| 43.7318
| 2.6764
| 2
| 1
| 15
| 20.23
|
C1NC2=NSC=C2OC=C1
|
C1=COc2csnc2NC1
| false
|
C1CCC2CCCC2CC1
|
C1=COc2csnc2NC1
| 154.194
| 40.3717
| 1.4611
| 4
| 1
| 16
| 34.15
|
CCONS(=O)(=O)NC=C
|
C=CNS(=O)(=O)NOCC
| false
|
CCCCC(C)(C)CCC
| 166.202
| 37.0142
| -0.4946
| 3
| 2
| 20
| 67.43
|
|
NCS(=O)(=O)N1CCCC1
|
NCS(=O)(=O)N1CCCC1
| true
|
CCC(C)(C)C1CCCC1
|
C1CCNC1
| 164.23
| 38.7812
| -0.6718
| 3
| 1
| 22
| 63.4
|
C1CC2=C(CCO1)C=CS2
|
c1cc2c(s1)CCOCC2
| false
|
C1CCC2CCCC2CC1
|
c1cc2c(s1)CCOCC2
| 154.234
| 42.546
| 1.8633
| 2
| 0
| 20
| 9.23
|
CCC=C1COS(=O)(=O)C1
|
CCC=C1COS(=O)(=O)C1
| true
|
CCCC1CCC(C)(C)C1
|
C=C1COS(=O)(=O)C1
| 162.21
| 38.1128
| 0.6828
| 3
| 0
| 20
| 43.37
|
NC1=C(SN=C1CO)C#C
|
C#Cc1snc(CO)c1N
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 154.194
| 40.3842
| 0.1989
| 4
| 2
| 16
| 59.14
|
COC1=C(N=C(N)S1)C#C
|
C#Cc1nc(N)sc1OC
| false
|
CCC1CC(C)CC1CC
|
c1cscn1
| 154.194
| 41.0134
| 0.7152
| 4
| 1
| 16
| 48.14
|
ClC1=CN(C=N)C=NC1=O
|
N=Cn1cnc(=O)c(Cl)c1
| false
|
CCC1CCC(C)C(C)C1
|
O=c1cc[nH]cn1
| 157.56
| 37.6887
| 0.35187
| 4
| 1
| 14
| 58.74
|
CN1C(=O)SN(C=C)C1=N
|
C=Cn1sc(=O)n(C)c1=N
| false
|
CCC1CC(C)C(C)C1C
|
N=c1[nH]sc(=O)[nH]1
| 157.198
| 39.7917
| -0.17173
| 5
| 1
| 17
| 50.78
|
NC(=S)N(O)CC1(N)CC1
|
NC(=S)N(O)CC1(N)CC1
| true
|
CC(C)C(C)CC1(C)CC1
|
C1CC1
| 161.23
| 41.4303
| -0.5875
| 3
| 3
| 21
| 75.51
|
COC1CC1C1=NC=NS1
|
COC1CC1c1ncns1
| false
|
CCC1CC1C1CCCC1
|
c1nsc(C2CC2)n1
| 156.21
| 38.064
| 1.0404
| 4
| 0
| 18
| 35.01
|
CC(=O)CNC1=CSN=N1
|
CC(=O)CNc1csnn1
| false
|
CC(C)CCC1CCCC1
|
c1csnn1
| 157.198
| 39.0797
| 0.539
| 5
| 1
| 17
| 54.88
|
CCC1=CC2=C(S1)C=NO2
|
CCc1cc2oncc2s1
| false
|
CCC1CC2CCCC2C1
|
c1cc2oncc2s1
| 153.206
| 41.264
| 2.4517
| 3
| 0
| 17
| 26.03
|
NN(CCC=C)C(=S)NO
|
C=CCCN(N)C(=S)NO
| false
|
CCCCC(C)C(C)CC
| 161.23
| 43.2276
| 0.0019
| 3
| 3
| 21
| 61.52
|
|
CCC1=C(N)SC(N)=C1C
|
CCc1c(N)sc(N)c1C
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 156.254
| 47.2588
| 1.78332
| 3
| 2
| 22
| 52.04
|
CC1=NSC=C1C(=O)C=O
|
Cc1nscc1C(=O)C=O
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 155.178
| 37.2455
| 0.83312
| 4
| 0
| 15
| 47.03
|
O=S1(=O)NC2CN3CC3C12
|
O=S1(=O)NC2CN3CC3C21
| false
|
CC1(C)CC2CC3CC3C21
|
O=S1(=O)NC2CN3CC3C21
| 160.198
| 34.9925
| -1.6456
| 3
| 1
| 18
| 49.18
|
CC1=C(SC=C1CO)C#N
|
Cc1c(CO)csc1C#N
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 153.206
| 39.6938
| 1.4205
| 3
| 1
| 17
| 44.02
|
CC1NC2C(O)C1S2(=O)=O
|
CC1NC2C(O)C1S2(=O)=O
| true
|
CC1CC2C(C)C1C2(C)C
|
O=S1(=O)C2CNC1C2
| 163.198
| 35.1003
| -1.5379
| 4
| 2
| 19
| 66.4
|
ONS(=O)(=O)C(=C)C1CC1
|
C=C(C1CC1)S(=O)(=O)NO
| false
|
CCC(C)(C)C(C)C1CC1
|
C1CC1
| 163.198
| 35.706
| 0.2187
| 3
| 2
| 19
| 66.4
|
CNC1=C(CN)NC(=O)S1
|
CNc1sc(=O)[nH]c1CN
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 159.214
| 42.3778
| -0.0632
| 4
| 3
| 19
| 70.91
|
C=C1OC2=CSC=C2N=C1
|
C=C1C=Nc2cscc2O1
| false
|
CC1CCC2CCCC2C1
|
C=C1C=Nc2cscc2O1
| 151.19
| 42.239
| 2.3565
| 3
| 0
| 15
| 21.59
|
COC1=C2CC(N)C2=CS1
|
COc1scc2c1CC2N
| false
|
CCC1CCC2C(C)CC12
|
c1scc2c1CC2
| 155.222
| 41.5034
| 1.3126
| 3
| 1
| 19
| 35.25
|
C=C1CCOS(=O)(=O)CC1
|
C=C1CCOS(=O)(=O)CC1
| true
|
CC1CCCC(C)(C)CC1
|
C=C1CCOS(=O)(=O)CC1
| 162.21
| 38.1128
| 0.6828
| 3
| 0
| 20
| 43.37
|
CCC1=C(Cl)C(=N)N(N)S1
|
CCc1sn(N)c(=N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
N=c1ccs[nH]1
| 177.66
| 42.7021
| 0.95867
| 4
| 2
| 18
| 54.8
|
CNS(=O)(=O)C(=C)C=CC
|
C=C(C=CC)S(=O)(=O)NC
| false
|
CCCC(C)C(C)(C)CC
| 161.226
| 41.9335
| 0.6254
| 2
| 1
| 21
| 46.17
|
|
O=S1(=O)NCC2=NNCC12
|
O=S1(=O)NCC2=NNCC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)NCC2=NNCC21
| 161.186
| 36.1482
| -1.7528
| 4
| 2
| 17
| 70.56
|
CC1(N)CNS(=O)(=O)C1=C
|
C=C1C(C)(N)CNS1(=O)=O
| false
|
CC1C(C)(C)CCC1(C)C
|
C=C1CCNS1(=O)=O
| 162.214
| 38.6549
| -0.8495
| 3
| 2
| 20
| 72.19
|
CC12CC1CC1=NSC=C21
|
CC12CC1Cc1nscc12
| false
|
CC12CC1CC1CCCC12
|
c1snc2c1C1CC1C2
| 151.234
| 41.277
| 1.9768
| 2
| 0
| 19
| 12.89
|
O=C1SN=C2CC3CN3N12
|
O=c1snc2n1N1CC1C2
| false
|
CC1CCC2CC3CC3C12
|
O=c1snc2n1N1CC1C2
| 155.182
| 36.95
| -0.8189
| 5
| 0
| 15
| 37.9
|
O=S1(=O)CC2COC=CC12
|
O=S1(=O)CC2COC=CC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2COC=CC21
| 160.194
| 36.1568
| -0.0565
| 3
| 0
| 18
| 43.37
|
NC(=N)C1=CC=C(Cl)C=C1
|
N=C(N)c1ccc(Cl)cc1
| false
|
CC1CCC(C(C)C)CC1
|
c1ccccc1
| 154.6
| 42.4681
| 1.62407
| 1
| 2
| 17
| 49.87
|
O=S1(=O)CC(CC=C1)C#N
|
N#CC1CC=CS(=O)(=O)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCCC1
| 157.194
| 36.6468
| 0.45838
| 3
| 0
| 17
| 57.93
|
OC1=C2C(CC2=CS1)C=C
|
C=CC1Cc2csc(O)c21
| false
|
CCC1CC2CCC(C)C12
|
c1scc2c1CC2
| 152.218
| 42.6258
| 2.2794
| 2
| 1
| 18
| 20.23
|
CN1NS(=O)(=O)CC1CO
|
CN1NS(=O)(=O)CC1CO
| true
|
CCC1CC(C)(C)CC1C
|
O=S1(=O)CCNN1
| 166.202
| 35.5593
| -1.8729
| 4
| 2
| 20
| 69.64
|
CN1C=CN=C(C)NC1=S
|
CC1=NC=CN(C)C(=S)N1
| false
|
CC1CCCC(C)C(C)C1
|
S=C1NC=CN=CN1
| 155.226
| 45.7457
| 0.6959
| 2
| 1
| 19
| 27.63
|
CC1CC1CCS(N)(=O)=O
|
CC1CC1CCS(N)(=O)=O
| true
|
CC1CC1CCC(C)(C)C
|
C1CC1
| 163.242
| 39.8622
| 0.321
| 2
| 1
| 23
| 60.16
|
O=C1NSN=C1NCC#C
|
C#CCNc1ns[nH]c1=O
| false
|
CCCCC1CCCC1C
|
O=c1cns[nH]1
| 155.182
| 40.0574
| -0.1235
| 4
| 2
| 15
| 57.78
|
C#CC=COC1=NSN=N1
|
C#CC=COc1nnsn1
| false
|
CCCCCC1CCCC1
|
c1nnsn1
| 153.166
| 36.305
| 0.4588
| 5
| 0
| 13
| 47.9
|
CCC(=N)N1CCNC1=S
|
CCC(=N)N1CCNC1=S
| true
|
CCC(C)C1CCCC1C
|
S=C1NCCN1
| 157.242
| 45.3244
| 0.56377
| 2
| 2
| 21
| 39.12
|
CC1=COC2=C1C(C)=CS2
|
Cc1coc2scc(C)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2ccsc2o1
| 152.218
| 43.565
| 3.11114
| 2
| 0
| 18
| 13.14
|
CC1(CS(=O)(=O)C1)C1CO1
|
CC1(C2CO2)CS(=O)(=O)C1
| false
|
CC1(C)CC(C)(C2CC2)C1
|
O=S1(=O)CC(C2CO2)C1
| 162.21
| 36.5008
| -0.1801
| 3
| 0
| 20
| 46.67
|
O=C1SC=CN1CCC#C
|
C#CCCn1ccsc1=O
| false
|
CCCCC1CCCC1C
|
O=c1[nH]ccs1
| 153.206
| 42.029
| 0.9331
| 3
| 0
| 17
| 22
|
CC1(O)CC1C1=NN=NS1
|
CC1(O)CC1c1nnns1
| false
|
CC1(C)CC1C1CCCC1
|
C1CC1c1nnns1
| 157.198
| 35.6858
| 0.1714
| 5
| 1
| 17
| 58.9
|
CC12OC(CC1=O)S2(=O)=O
|
CC12OC(CC1=O)S2(=O)=O
| true
|
CC1CC2CC1(C)C2(C)C
|
O=C1CC2OC1S2(=O)=O
| 162.166
| 31.8218
| -0.5535
| 4
| 0
| 16
| 60.44
|
CN1CCCN(C)C(=S)N1
|
CN1CCCN(C)C(=S)N1
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NCCCNN1
| 159.258
| 45.6107
| 0.0432
| 2
| 1
| 23
| 18.51
|
CCC(O)CCS(N)(=O)=O
|
CCC(O)CCS(N)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 167.23
| 38.889
| -0.5641
| 3
| 2
| 23
| 80.39
|
|
NC1=CN=C(C=C1Cl)C#C
|
C#Cc1cc(Cl)c(N)cn1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 152.584
| 41.5944
| 1.2985
| 2
| 1
| 15
| 38.91
|
NC1C=CC2=CSC(N)=C12
|
Nc1scc2c1C(N)C=C2
| false
|
CC1CCC2CCC(C)C12
|
C1=Cc2cscc2C1
| 152.222
| 44.6938
| 1.3569
| 3
| 2
| 18
| 52.04
|
CC(O)(C#C)S(=O)(=O)C#N
|
C#CC(C)(O)S(=O)(=O)C#N
| false
|
CCC(C)(C)C(C)(C)CC
| 159.166
| 33.9896
| -0.77602
| 4
| 1
| 15
| 78.16
|
|
CCC(N)=CS(=O)(=O)NC
|
CCC(N)=CS(=O)(=O)NC
| true
|
CCC(C)CC(C)(C)CC
| 164.23
| 40.5409
| -0.2543
| 3
| 2
| 22
| 72.19
|
|
ClC1=CC=C(NC=O)N=C1
|
O=CNc1ccc(Cl)cn1
| false
|
CCCC1CCC(C)CC1
|
c1ccncc1
| 156.572
| 38.9337
| 1.3033
| 2
| 1
| 15
| 41.99
|
CN=C(CN)NS(C)(=O)=O
|
CN=C(CN)NS(C)(=O)=O
| true
|
CCC(CC)CC(C)(C)C
| 165.218
| 40.3929
| -1.4774
| 4
| 2
| 21
| 84.55
|
|
CC=C(C(O)=O)S(C)(=O)=O
|
CC=C(C(=O)O)S(C)(=O)=O
| false
|
CCC(C(C)C)C(C)(C)C
| 164.182
| 36.2366
| 0.0194
| 3
| 1
| 18
| 71.44
|
|
CC1CC1S(=O)(=O)C(N)=N
|
CC1CC1S(=O)(=O)C(=N)N
| false
|
CC1CC1C(C)(C)C(C)C
|
C1CC1
| 162.214
| 38.4029
| -0.29693
| 3
| 2
| 20
| 84.01
|
CCC(=NO)N(C)C(N)=S
|
CCC(=NO)N(C)C(N)=S
| true
|
CCC(CC)C(C)C(C)C
| 161.23
| 44.0609
| 0.3595
| 3
| 2
| 21
| 61.85
|
|
CC=CCN1SN=CC1=N
|
CC=CCn1sncc1=N
| false
|
CCCCC1CCCC1C
|
N=c1cns[nH]1
| 155.226
| 40.7727
| 1.00017
| 4
| 1
| 19
| 41.67
|
CC(N)(CO)CS(N)(=O)=O
|
CC(N)(CO)CS(N)(=O)=O
| true
|
CCC(C)(C)CC(C)(C)C
| 168.218
| 37.6524
| -2.0154
| 4
| 3
| 22
| 106.41
|
|
COC1=NNS(=O)(=O)C1C
|
COC1=NNS(=O)(=O)C1C
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CC=NN1
| 164.186
| 35.9615
| -0.7322
| 4
| 1
| 18
| 67.76
|
CN1C=C(Cl)C(O)=C1C#C
|
C#Cc1c(O)c(Cl)cn1C
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 155.584
| 40.0228
| 1.3654
| 2
| 1
| 16
| 25.16
|
O=C1C2C3NC1S(=O)(=O)C23
|
O=C1C2C3NC1S(=O)(=O)C32
| false
|
CC1C2C3CC1C(C)(C)C32
|
O=C1C2C3NC1S(=O)(=O)C32
| 159.166
| 31.9165
| -1.7198
| 4
| 1
| 15
| 63.24
|
C=C1CNC(=S)N(C1)C=N
|
C=C1CNC(=S)N(C=N)C1
| false
|
CCC1CC(C)CCC1C
|
C=C1CNC(=S)NC1
| 155.226
| 45.2304
| 0.33977
| 2
| 2
| 19
| 39.12
|
NC1=C2C(NC2=CS1)C#N
|
N#CC1Nc2csc(N)c21
| false
|
CCC1CC2CCC(C)C12
|
c1scc2c1CN2
| 151.194
| 40.7081
| 1.32048
| 4
| 2
| 15
| 61.84
|
O=CCC1=C(SN=C1)C#N
|
N#Cc1sncc1CC=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 152.178
| 36.597
| 0.75618
| 4
| 0
| 14
| 53.75
|
CNCC1=C(N)C(Cl)=CS1
|
CNCc1scc(Cl)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 176.672
| 46.5051
| 1.7031
| 3
| 2
| 19
| 38.05
|
CC1C2COS(=O)(=O)C12C
|
CC1C2COS(=O)(=O)C12C
| true
|
CC1C2CCC(C)(C)C12C
|
O=S1(=O)OCC2CC21
| 162.21
| 35.9308
| 0.371
| 3
| 0
| 20
| 43.37
|
O=S1(=O)C=CNC11CCC1
|
O=S1(=O)C=CNC12CCC2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)C=CNC12CCC2
| 159.21
| 37.7775
| 0.3558
| 3
| 1
| 19
| 46.17
|
CC1=CCC(=C)CS1(=O)=O
|
C=C1CC=C(C)S(=O)(=O)C1
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1CC=CS(=O)(=O)C1
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
OCC1=CSC2=C1C=NS2
|
OCc1csc2sncc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cnsc2s1
| 171.246
| 43.4198
| 1.8501
| 4
| 1
| 15
| 33.12
|
CCC1=CC(O)CS1(=O)=O
|
CCC1=CC(O)CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)C=CCC1
| 162.21
| 38.1676
| 0.0696
| 3
| 1
| 20
| 54.37
|
NC1=CC(Cl)=C(CC=C)S1
|
C=CCc1sc(N)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 173.668
| 47.6424
| 2.7122
| 2
| 1
| 18
| 26.02
|
CC1CN1C1COS1(=O)=O
|
CC1CN1C1COS1(=O)=O
| true
|
CC1CC1C1CCC1(C)C
|
O=S1(=O)OCC1N1CC1
| 163.198
| 34.8278
| -0.6234
| 4
| 0
| 19
| 46.38
|
CC1=C(OC=C)N=C(N)S1
|
C=COc1nc(N)sc1C
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 156.21
| 42.0884
| 1.55602
| 4
| 1
| 18
| 48.14
|
NC1C(=O)N2C1=CSC2=N
|
N=c1scc2n1C(=O)C2N
| false
|
CC1CCC2C(C)C(C)C12
|
N=c1scc2n1C(=O)C2
| 155.182
| 35.7186
| -0.31733
| 5
| 2
| 15
| 71.87
|
CC(C=O)N1SC=CC1=N
|
CC(C=O)n1sccc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1ccs[nH]1
| 156.21
| 38.9387
| 0.78897
| 4
| 1
| 18
| 45.85
|
NN1C=C(Cl)C2=C1C=CN2
|
Nn1cc(Cl)c2[nH]ccc21
| false
|
CC1CC(C)C2CCCC12
|
c1cc2[nH]ccc2[nH]1
| 155.588
| 41.4491
| 1.3366
| 2
| 2
| 16
| 46.74
|
NC(=S)N(O)C1=CC=CC1
|
NC(=S)N(O)C1=CC=CC1
| true
|
CC(C)C(C)C1CCCC1
|
C1=CCC=C1
| 156.21
| 42.2509
| 0.765
| 2
| 2
| 18
| 49.49
|
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