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=NSC=C1C=CC#N
|
Cc1nscc1C=CC#N
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 150.206
| 41.498
| 1.9883
| 3
| 0
| 16
| 36.68
|
CC=CN1SC(=O)C=C1N
|
CC=Cn1sc(=O)cc1N
| false
|
CCCC1CC(C)CC1C
|
O=c1cc[nH]s1
| 156.21
| 43.9954
| 0.9826
| 4
| 1
| 18
| 48.02
|
CCNC1CNC(=S)NC1
|
CCNC1CNC(=S)NC1
| true
|
CCCC1CCC(C)CC1
|
S=C1NCCCN1
| 159.258
| 46.0681
| -0.5578
| 2
| 3
| 23
| 36.09
|
NN1C=CC=CN(O)C1=S
|
NN1C=CC=CN(O)C1=S
| true
|
CC1CCCCC(C)C1C
|
S=C1NC=CC=CN1
| 157.198
| 40.5299
| 0.1792
| 3
| 2
| 17
| 52.73
|
OC1C2OC=CC2S1(=O)=O
|
O=S1(=O)C(O)C2OC=CC21
| false
|
CC1C2CCCC2C1(C)C
|
O=S1(=O)CC2OC=CC21
| 162.166
| 32.7276
| -0.9857
| 4
| 1
| 16
| 63.6
|
O=S1(=O)CNCC(=C1)C#C
|
C#CC1=CS(=O)(=O)CNC1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCNC1
| 157.194
| 38.7055
| -0.521
| 3
| 1
| 17
| 46.17
|
CC(=NO)C1=C(C)N=NS1
|
CC(=NO)c1snnc1C
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 157.198
| 38.6435
| 1.04472
| 5
| 1
| 17
| 58.37
|
NC1=CSC2=NCC(=C)N12
|
C=C1CN=C2SC=C(N)N12
| false
|
CC1CCC2CCC(C)C12
|
C=C1CN=C2SC=CN12
| 153.21
| 43.1424
| 0.6761
| 4
| 1
| 17
| 41.62
|
NS(=O)(=O)CN1CC=CC1
|
NS(=O)(=O)CN1CC=CC1
| true
|
CC(C)(C)CC1CCCC1
|
C1=CCNC1
| 162.214
| 38.6872
| -0.8958
| 3
| 1
| 20
| 63.4
|
CN1C(=O)C=CC(Cl)=C1O
|
Cn1c(O)c(Cl)ccc1=O
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cccc[nH]1
| 159.572
| 38.3578
| 0.7443
| 3
| 1
| 16
| 42.23
|
CC1CC=CS(=O)(=O)C=C1
|
CC1C=CS(=O)(=O)C=CC1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)C=CCCC=C1
| 158.222
| 40.9808
| 1.4684
| 2
| 0
| 20
| 34.14
|
NC(=S)NC(CO)=CC#C
|
C#CC=C(CO)NC(N)=S
| false
|
CCCC(CC)CC(C)C
| 156.21
| 43.9229
| -0.671
| 2
| 3
| 18
| 58.28
|
|
CC1CNC2=CSC(=O)N12
|
CC1CNc2csc(=O)n21
| false
|
CC1CCC2CCC(C)C12
|
O=c1scc2n1CCN2
| 156.21
| 41.7797
| 0.8963
| 4
| 1
| 18
| 34.03
|
CC(O)C1N=CNS1(=O)=O
|
CC(O)C1N=CNS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CN=CN1
| 164.186
| 36.0163
| -1.3454
| 4
| 2
| 18
| 78.76
|
CNCC1=CN(N)C=C1Cl
|
CNCc1cn(N)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 159.62
| 42.3561
| 0.5747
| 3
| 2
| 20
| 42.98
|
CC1CCOS(=O)(=O)NC1
|
CC1CCOS(=O)(=O)NC1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)NCCCCO1
| 165.214
| 36.6555
| -0.1228
| 3
| 1
| 21
| 55.4
|
CN1NCCC=CS1(=O)=O
|
CN1NCCC=CS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)C=CCCNN1
| 162.214
| 38.4425
| -0.33
| 3
| 1
| 20
| 49.41
|
O=COCCC1=CC=NS1
|
O=COCCc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.194
| 37.834
| 0.8586
| 4
| 0
| 17
| 39.19
|
CC1=NNC(=C1)S(N)(=O)=O
|
Cc1cc(S(N)(=O)=O)[nH]n1
| false
|
CC1CCC(C(C)(C)C)C1
|
c1cn[nH]c1
| 161.186
| 34.6979
| -0.63448
| 3
| 2
| 17
| 88.84
|
OS(=O)(=O)C#CC(=C)C#N
|
C=C(C#N)C#CS(=O)(=O)O
| false
|
CCC(C)CCC(C)(C)C
| 157.15
| 34.0776
| -0.08512
| 3
| 1
| 13
| 78.16
|
|
CN1SC2=C(COC2)C1=N
|
Cn1sc2c(c1=N)COC2
| false
|
CC1CC2CCCC2C1C
|
N=c1[nH]sc2c1COC2
| 156.21
| 37.6377
| 0.59627
| 4
| 1
| 18
| 38.01
|
CC=C1CNC(=S)N(C)C1
|
CC=C1CNC(=S)N(C)C1
| true
|
CCC1CCC(C)C(C)C1
|
C=C1CNC(=S)NC1
| 156.254
| 46.9877
| 0.7526
| 1
| 1
| 22
| 15.27
|
CCCC1=CSN=C1C#N
|
CCCc1csnc1C#N
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 152.222
| 40.824
| 1.96728
| 3
| 0
| 18
| 36.68
|
CNC1=C(N)SC=C1C=O
|
CNc1c(C=O)csc1N
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 156.21
| 43.6656
| 1.1845
| 4
| 2
| 18
| 55.12
|
COCC=CCS(O)(=O)=O
|
COCC=CCS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 166.198
| 37.4316
| 0.0768
| 3
| 1
| 20
| 63.6
|
|
CCC1=C(N=NS1)C(C)=C
|
C=C(C)c1nnsc1CC
| false
|
CCC1CCCC1C(C)C
|
c1csnn1
| 154.238
| 43.995
| 2.1336
| 3
| 0
| 20
| 25.78
|
CNS(=O)(=O)NC(=N)C=C
|
C=CC(=N)NS(=O)(=O)NC
| false
|
CCC(C)CC(C)(C)CC
| 163.202
| 39.0389
| -0.79653
| 3
| 3
| 19
| 82.05
|
|
CNNC(=S)N(O)C(C)=C
|
C=C(C)N(O)C(=S)NNC
| false
|
CCCC(C)C(C)C(C)C
| 161.23
| 43.2329
| 0.2201
| 3
| 3
| 21
| 47.53
|
|
NC1C=CN2N=CC(Cl)=C12
|
NC1C=Cn2ncc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
C1=Cn2nccc2C1
| 155.588
| 39.4954
| 1.0206
| 3
| 1
| 16
| 43.84
|
O=C1NSC=C1C#CC#C
|
C#CC#Cc1cs[nH]c1=O
| false
|
CCCCC1CCCC1C
|
O=c1ccs[nH]1
| 149.174
| 40.6507
| 0.4211
| 2
| 1
| 13
| 32.86
|
CC1=COC(CC#N)=C1Cl
|
Cc1coc(CC#N)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 155.584
| 37.772
| 2.3075
| 2
| 0
| 16
| 36.93
|
CC(=COC=C)S(C)(=O)=O
|
C=COC=C(C)S(C)(=O)=O
| false
|
CCCCC(C)C(C)(C)C
| 162.21
| 39.8828
| 1.0524
| 3
| 0
| 20
| 43.37
|
|
CC(=C)C1=C(Cl)C(C)=CO1
|
C=C(C)c1occ(C)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1ccoc1
| 156.612
| 43.163
| 3.27452
| 1
| 0
| 19
| 13.14
|
COC1=C(Cl)C(C=C)=CN1
|
C=Cc1c[nH]c(OC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1cc[nH]c1
| 157.6
| 42.4457
| 2.3197
| 1
| 1
| 18
| 25.02
|
O=C1CCC2=C(O1)SC=C2
|
O=C1CCc2ccsc2O1
| false
|
CC1CCC2CCCC2C1
|
O=C1CCc2ccsc2O1
| 154.19
| 38.275
| 1.5997
| 3
| 0
| 16
| 26.3
|
CC1N(C=N)C=NS1(=O)=O
|
CC1N(C=N)C=NS1(=O)=O
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CNC=N1
| 161.186
| 37.4965
| -0.38683
| 3
| 1
| 17
| 73.59
|
CC1=CC(=O)CNC(=S)N1
|
CC1=CC(=O)CNC(=S)N1
| true
|
CC1CCC(C)CC(C)C1
|
O=C1C=CNC(=S)NC1
| 156.21
| 42.5004
| -0.063
| 2
| 2
| 18
| 41.13
|
C=C1OC(=O)C2=C1C=NS2
|
C=C1OC(=O)c2sncc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1OC(=O)c2sncc21
| 153.162
| 36.5635
| 1.2842
| 4
| 0
| 13
| 39.19
|
O=S1(=O)C=CCCOC=C1
|
O=S1(=O)C=CCCOC=C1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)C=CCCOC=C1
| 160.194
| 37.7688
| 0.8064
| 3
| 0
| 18
| 43.37
|
CC1=CN(CC=C)C=C1Cl
|
C=CCn1cc(C)c(Cl)c1
| false
|
CCCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 155.628
| 44.376
| 2.63592
| 1
| 0
| 20
| 4.93
|
C#CC1OCC2=C1SN=C2
|
C#CC1OCc2cnsc21
| false
|
CCC1CCC2CCCC12
|
c1nsc2c1COC2
| 151.19
| 38.477
| 1.3476
| 3
| 0
| 15
| 22.12
|
CCCON(CC)C(N)=S
|
CCCON(CC)C(N)=S
| true
|
CCCCC(CC)C(C)C
| 162.258
| 45.4084
| 0.8935
| 2
| 1
| 24
| 38.49
|
|
CC1(C)CC2=NSN=C2C1
|
CC1(C)Cc2nsnc2C1
| false
|
CC1(C)CC2CCCC2C1
|
C1Cc2nsnc2C1
| 154.238
| 41.098
| 1.6629
| 3
| 0
| 20
| 25.78
|
O=C1CCN=C2SC=NN12
|
O=C1CCN=C2SC=NN12
| true
|
CC1CCCC2CCCC12
|
O=C1CCN=C2SC=NN12
| 155.182
| 39.848
| 0.2648
| 4
| 0
| 15
| 45.03
|
CN1CC2CC2CS1(=O)=O
|
CN1CC2CC2CS1(=O)=O
| true
|
CC1CC2CC2CC1(C)C
|
O=S1(=O)CC2CC2CN1
| 161.226
| 38.0138
| -0.1023
| 2
| 0
| 21
| 37.38
|
CCC1(C)C=COS1(=O)=O
|
CCC1(C)C=COS1(=O)=O
| true
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CC=CO1
| 162.21
| 37.8408
| 1.0288
| 3
| 0
| 20
| 43.37
|
N#CC1C=CC2=C1SC=N2
|
N#CC1C=Cc2ncsc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2ncsc2C1
| 148.19
| 39.502
| 1.77708
| 3
| 0
| 14
| 36.68
|
CC1=C(C)C=C(S1)C1CO1
|
Cc1cc(C2CO2)sc1C
| false
|
CC1CC(C2CC2)CC1C
|
c1csc(C2CO2)c1
| 154.234
| 42.486
| 2.43624
| 2
| 0
| 20
| 12.53
|
N#CCN1CC2=CSC=C12
|
N#CCN1Cc2cscc21
| false
|
CCCC1CC2CCCC12
|
c1scc2c1CN2
| 150.206
| 40.982
| 1.59168
| 3
| 0
| 16
| 27.03
|
O=S1(=O)C=C(C#N)N2CC12
|
N#CC1=CS(=O)(=O)C2CN12
| false
|
CCC1CC(C)(C)C2CC12
|
O=S1(=O)C=CN2CC21
| 156.166
| 33.1098
| -0.57852
| 4
| 0
| 14
| 60.94
|
CC1NC(=S)N2C1C2(C)C
|
CC1NC(=S)N2C1C2(C)C
| true
|
CC1CC(C)C2C1C2(C)C
|
S=C1NCC2CN12
| 156.254
| 44.9017
| 0.7258
| 1
| 1
| 22
| 15.04
|
CC1=CN(C=C1Cl)N1CC1
|
Cc1cn(N2CC2)cc1Cl
| false
|
CC1CC(C2CC2)CC1C
|
c1ccn(N2CC2)c1
| 156.616
| 42.13
| 1.40152
| 2
| 0
| 19
| 7.94
|
CCCC1=NSC=C1C#N
|
CCCc1nscc1C#N
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 152.222
| 40.824
| 1.96728
| 3
| 0
| 18
| 36.68
|
CN1CC2C1CCS2(=O)=O
|
CN1CC2C1CCS2(=O)=O
| true
|
CC1CC2C1CCC2(C)C
|
O=S1(=O)CCC2NCC21
| 161.226
| 38.6098
| -0.5125
| 3
| 0
| 21
| 37.38
|
CNCC(C)S(=O)(=O)NO
|
CNCC(C)S(=O)(=O)NO
| true
|
CCCC(C)C(C)(C)CC
| 168.218
| 37.2307
| -1.0971
| 4
| 3
| 22
| 78.43
|
|
CC1=NC(=N)C=NS1(=O)=O
|
CC1=NC(=N)C=NS1(=O)=O
| true
|
CC1CCC(C)(C)C(C)C1
|
N=C1C=NS(=O)(=O)C=N1
| 159.17
| 38.2475
| -0.20373
| 3
| 1
| 15
| 82.71
|
NN=C1SC=C2OCCN12
|
NN=c1scc2n1CCO2
| false
|
CCC1CCC2CCCC12
|
N=c1scc2n1CCO2
| 157.198
| 37.5544
| -0.2836
| 5
| 1
| 17
| 52.54
|
NS(=O)(=O)C1=CCC(O)C1
|
NS(=O)(=O)C1=CCC(O)C1
| true
|
CC1CCC(C(C)(C)C)C1
|
C1=CCCC1
| 163.198
| 36.431
| -0.6865
| 3
| 2
| 19
| 80.39
|
CC1=NC=C(S1)N=CNO
|
Cc1ncc(N=CNO)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 157.198
| 39.9252
| 1.09012
| 4
| 2
| 17
| 57.51
|
O=CC1C2CS(=O)(=O)OC12
|
O=CC1C2CS(=O)(=O)OC12
| true
|
CCC1C2CC(C)(C)CC12
|
O=S1(=O)CC2CC2O1
| 162.166
| 31.7038
| -0.8401
| 4
| 0
| 16
| 60.44
|
O=S1(=O)CC(CC2CC2)O1
|
O=S1(=O)CC(CC2CC2)O1
| true
|
CC1(C)CC(CC2CC2)C1
|
O=S1(=O)CC(CC2CC2)O1
| 162.21
| 36.0008
| 0.5151
| 3
| 0
| 20
| 43.37
|
CNCCC1=CC(C)=CS1
|
CNCCc1cc(C)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.266
| 46.6867
| 1.81842
| 2
| 1
| 23
| 12.03
|
CNC1=CSC2=C1NC=C2
|
CNc1csc2cc[nH]c12
| false
|
CCC1CCC2CCCC12
|
c1cc2sccc2[nH]1
| 152.222
| 45.7224
| 2.2711
| 2
| 2
| 18
| 27.82
|
CCC1CC(O1)S(C)(=O)=O
|
CCC1CC(S(C)(=O)=O)O1
| false
|
CCC1CC(C(C)(C)C)C1
|
C1COC1
| 164.226
| 38.4128
| 0.556
| 3
| 0
| 22
| 43.37
|
ClC1=C(NC=C1)C(=C)C=C
|
C=CC(=C)c1[nH]ccc1Cl
| false
|
CCC(C)C1CCCC1C
|
c1cc[nH]c1
| 153.612
| 45.0337
| 2.8673
| 0
| 1
| 18
| 15.79
|
CC#CCS(=O)(=O)C(C)O
|
CC#CCS(=O)(=O)C(C)O
| true
|
CCCCC(C)(C)C(C)C
| 162.21
| 38.9176
| -0.2372
| 3
| 1
| 20
| 54.37
|
|
OC1C2N=C3SN=CN3C12
|
OC1C2N=C3SN=CN3C12
| true
|
CC1C2CC3CCCC3C12
|
C1=NSC2=NC3CC3N12
| 155.182
| 38.9398
| -0.5402
| 5
| 1
| 15
| 48.19
|
CN(C)C(=S)NNCC#C
|
C#CCNNC(=S)N(C)C
| false
|
CCCCCC(C)C(C)C
| 157.242
| 46.2564
| -0.4397
| 2
| 2
| 21
| 27.3
|
|
CNC(C#N)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(C#N)NC
| false
|
CCC(CC)C(C)(C)CC
| 158.182
| 36.2135
| -0.93902
| 4
| 1
| 16
| 69.96
|
|
COC1=CC2CN2S1(=O)=O
|
COC1=CC2CN2S1(=O)=O
| true
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)C=CC2CN21
| 161.182
| 34.5058
| -0.4982
| 3
| 0
| 17
| 46.38
|
CNCS(=O)(=O)C1COC1
|
CNCS(=O)(=O)C1COC1
| true
|
CCCC(C)(C)C1CCC1
|
C1COC1
| 165.214
| 37.4535
| -1.0231
| 4
| 1
| 21
| 55.4
|
NN=CC1=C(N)OC=C1Cl
|
NN=Cc1c(Cl)coc1N
| false
|
CCCC1C(C)CCC1C
|
c1ccoc1
| 159.576
| 39.9118
| 0.8078
| 4
| 2
| 16
| 77.54
|
NN=CCC=CS(N)(=O)=O
|
NN=CCC=CS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 163.202
| 39.5436
| -0.8768
| 4
| 2
| 19
| 98.54
|
|
COC1=C(CN)SC=C1C
|
COc1c(C)csc1CN
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 157.238
| 43.4994
| 1.52382
| 3
| 1
| 21
| 35.25
|
CC1CNC2=C(O1)N=CS2
|
CC1CNc2scnc2O1
| false
|
CC1CCC2CCCC2C1
|
c1nc2c(s1)NCCO2
| 156.21
| 40.6937
| 1.3359
| 4
| 1
| 18
| 34.15
|
CCNC(=O)C1=CSN=C1
|
CCNC(=O)c1cnsc1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 156.21
| 40.1212
| 0.8928
| 3
| 1
| 18
| 41.99
|
NN=COCC1=NC=CS1
|
NN=COCc1nccs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 157.198
| 39.5824
| 0.5617
| 5
| 1
| 17
| 60.5
|
CC(=O)S(=O)(=O)CC1CC1
|
CC(=O)S(=O)(=O)CC1CC1
| true
|
CC(C)C(C)(C)CC1CC1
|
C1CC1
| 162.21
| 37.1918
| 0.3577
| 3
| 0
| 20
| 51.21
|
N=C1NOC2CC2S1(=O)=O
|
N=C1NOC2CC2S1(=O)=O
| true
|
CC1CCC2CC2C1(C)C
|
N=C1NOC2CC2S1(=O)=O
| 162.17
| 33.0602
| -0.98833
| 4
| 2
| 16
| 79.25
|
CCCC=CC1=NSC=N1
|
CCCC=Cc1ncsn1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 154.238
| 43.851
| 2.3514
| 3
| 0
| 20
| 25.78
|
NCCCCC1=CN=CS1
|
NCCCCc1cncs1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 156.254
| 44.1064
| 1.4245
| 3
| 1
| 22
| 38.91
|
COC=NN1C=CC(Cl)=C1
|
COC=Nn1ccc(Cl)c1
| false
|
CCCCC1CCC(C)C1
|
c1cc[nH]c1
| 158.588
| 40.341
| 1.5793
| 3
| 0
| 17
| 26.52
|
CN(CC=C)S(=O)(=O)NN
|
C=CCN(C)S(=O)(=O)NN
| false
|
CCCC(C)C(C)(C)CC
| 165.218
| 39.0699
| -1.1877
| 3
| 2
| 21
| 75.43
|
|
CS(=O)(=O)C(C=C)C(N)=N
|
C=CC(C(=N)N)S(C)(=O)=O
| false
|
CCC(C(C)C)C(C)(C)C
| 162.214
| 40.7429
| -0.47843
| 3
| 2
| 20
| 84.01
|
|
CC(CO)=CCS(O)(=O)=O
|
CC(=CCS(=O)(=O)O)CO
| false
|
CCC(C)CCC(C)(C)C
| 166.198
| 37.2584
| -0.1872
| 3
| 2
| 20
| 74.6
|
|
CN1CCC2=C1NSC2=O
|
CN1CCc2c1[nH]sc2=O
| false
|
CC1CCC2C(C)CCC12
|
O=c1s[nH]c2c1CCN2
| 156.21
| 41.9137
| 0.4287
| 3
| 1
| 18
| 36.1
|
CC=C1CC(=O)S(=O)(=O)O1
|
CC=C1CC(=O)S(=O)(=O)O1
| true
|
CCC1CC(C)C(C)(C)C1
|
C=C1CC(=O)S(=O)(=O)O1
| 162.166
| 33.3858
| 0.1669
| 4
| 0
| 16
| 60.44
|
CC1=CC2=C(CO1)C=CS2
|
CC1=Cc2sccc2CO1
| false
|
CC1CCC2CCCC2C1
|
C1=Cc2sccc2CO1
| 152.218
| 42.759
| 2.6391
| 2
| 0
| 18
| 9.23
|
OC1CC11CNS(=O)(=O)N1
|
O=S1(=O)NCC2(CC2O)N1
| false
|
CC1CC12CCC(C)(C)C2
|
O=S1(=O)NCC2(CC2)N1
| 164.186
| 33.413
| -2.0726
| 3
| 3
| 18
| 78.43
|
CNC1=C(CN)C(O)=CS1
|
CNc1scc(O)c1CN
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 158.226
| 43.4219
| 0.9541
| 4
| 3
| 20
| 58.28
|
CCNC1=CSC(O)=C1O
|
CCNc1csc(O)c1O
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 159.21
| 41.8123
| 1.5911
| 4
| 3
| 19
| 52.49
|
CN=C1SC(C)=NN1C=C
|
C=Cn1nc(C)sc1=NC
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]ncs1
| 155.226
| 42.715
| 0.88402
| 4
| 0
| 19
| 30.18
|
O=S1(=O)CNCC=CC=C1
|
O=S1(=O)C=CC=CCNC1
| false
|
CC1(C)CCCCCCC1
|
O=S1(=O)C=CC=CCNC1
| 159.21
| 40.0695
| 0.0318
| 3
| 1
| 19
| 46.17
|
NC(=N)S(=O)(=O)OCC=C
|
C=CCOS(=O)(=O)C(=N)N
| false
|
CCCCC(C)(C)C(C)C
| 164.186
| 36.9829
| -0.58773
| 4
| 2
| 18
| 93.24
|
|
CN1CC2=C(C1)C(C)=NS2
|
Cc1nsc2c1CN(C)C2
| false
|
CC1CC2CCC(C)C2C1
|
c1nsc2c1CNC2
| 154.238
| 42.022
| 1.39692
| 3
| 0
| 20
| 16.13
|
N#CC1=NSN=C1N1CC1
|
N#Cc1nsnc1N1CC1
| false
|
CCC1CCCC1C1CC1
|
c1nsnc1N1CC1
| 152.182
| 36.837
| 0.22978
| 5
| 0
| 14
| 52.58
|
CCC1=C(C)OC(S1)=NO
|
CCc1sc(=NO)oc1C
| false
|
CCC1CC(C)C(CC)C1
|
N=c1occs1
| 159.21
| 38.0495
| 1.50182
| 4
| 1
| 19
| 45.73
|
CN(N)C(=S)N1C=CC=C1
|
CN(N)C(=S)n1cccc1
| false
|
CC(C)C(C)C1CCCC1
|
c1cc[nH]c1
| 155.226
| 44.3784
| 0.4266
| 3
| 1
| 19
| 34.19
|
CC(C)=NN=C1SC=CS1
|
CC(C)=NN=c1sccs1
| false
|
CC(C)CCC1CCCC1
|
N=c1sccs1
| 172.278
| 46.542
| 2.1061
| 4
| 0
| 18
| 24.72
|
CC(C)(NC=O)S(N)(=O)=O
|
CC(C)(NC=O)S(N)(=O)=O
| true
|
CCCC(C)(C)C(C)(C)C
| 166.202
| 36.3859
| -1.243
| 3
| 2
| 20
| 89.26
|
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