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(=NN=C)C1=CSN=C1
|
C=NN=C(C)c1cnsc1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 153.21
| 43.874
| 1.5677
| 4
| 0
| 17
| 37.61
|
CCS(=O)(=O)C(C#C)C#C
|
C#CC(C#C)S(=O)(=O)CC
| false
|
CCC(CC)C(C)(C)CC
| 156.206
| 40.9148
| 0.0561
| 2
| 0
| 18
| 34.14
|
|
NC(=N)CC1CS(=O)(=O)C1
|
N=C(N)CC1CS(=O)(=O)C1
| false
|
CC(C)CC1CC(C)(C)C1
|
O=S1(=O)CCC1
| 162.214
| 38.6749
| -0.64293
| 3
| 2
| 20
| 84.01
|
CC1C(C)S(=O)(=O)CC1=C
|
C=C1CS(=O)(=O)C(C)C1C
| false
|
CC1CC(C)(C)C(C)C1C
|
C=C1CCS(=O)(=O)C1
| 160.238
| 41.5528
| 0.9956
| 2
| 0
| 22
| 34.14
|
CC1CC=CN1S(C)(=O)=O
|
CC1CC=CN1S(C)(=O)=O
| true
|
CC1CCCC1C(C)(C)C
|
C1=CNCC1
| 161.226
| 39.9018
| 0.5539
| 2
| 0
| 21
| 37.38
|
CN1CCCC2=NSC=C12
|
CN1CCCc2nscc21
| false
|
CC1CCCC2CCCC12
|
c1snc2c1NCCC2
| 154.238
| 43.705
| 1.5255
| 3
| 0
| 20
| 16.13
|
ON1C(=C)CC=CS1(=O)=O
|
C=C1CC=CS(=O)(=O)N1O
| false
|
CC1CCCC(C)(C)C1C
|
C=C1CC=CS(=O)(=O)N1
| 161.182
| 35.4423
| 0.4385
| 3
| 1
| 17
| 57.61
|
CC(CCO)C1=NSC=C1
|
CC(CCO)c1ccsn1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 157.238
| 42.2318
| 1.629
| 3
| 1
| 21
| 33.12
|
CC=COCS(=O)(=O)NN
|
CC=COCS(=O)(=O)NN
| true
|
CCCCCC(C)(C)CC
| 166.202
| 37.0089
| -0.7128
| 4
| 2
| 20
| 81.42
|
|
CC(=O)C1=NS(=O)(=O)N=C1
|
CC(=O)C1=NS(=O)(=O)N=C1
| true
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)N=CC=N1
| 160.154
| 35.5278
| -0.6544
| 3
| 0
| 14
| 75.93
|
CC1=NN=CC(=O)C(Cl)=C1
|
Cc1cc(Cl)c(=O)cnn1
| false
|
CC1CCCC(C)C(C)C1
|
O=c1cccnnc1
| 156.572
| 38.049
| 0.79862
| 3
| 0
| 15
| 42.85
|
CC(C=O)C1CNC(=S)N1
|
CC(C=O)C1CNC(=S)N1
| true
|
CCC(C)C1CCC(C)C1
|
S=C1NCCN1
| 158.226
| 42.7524
| -0.3323
| 2
| 2
| 20
| 41.13
|
CN=CN1CCOS1(=O)=O
|
CN=CN1CCOS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)NCCO1
| 164.186
| 35.9938
| -0.7785
| 4
| 0
| 18
| 58.97
|
CNC1=C(Cl)C=NN1C=C
|
C=Cn1ncc(Cl)c1NC
| false
|
CCC1CCC(C)C1CC
|
c1cn[nH]c1
| 157.604
| 43.1707
| 1.6787
| 3
| 1
| 18
| 29.85
|
CC1=CSN2OC=NN=C12
|
CC1=CSN2OC=NN=C12
| true
|
CC1CCC2CCCCC12
|
C1=CC2=NN=CON2S1
| 155.182
| 40.199
| 1.141
| 5
| 0
| 15
| 37.19
|
COS(=O)(=O)C(=C)C=CC
|
C=C(C=CC)S(=O)(=O)OC
| false
|
CCCC(C)C(C)(C)CC
| 162.21
| 39.8828
| 1.0524
| 3
| 0
| 20
| 43.37
|
|
NNS(=O)(=O)N1C=CC=C1
|
NNS(=O)(=O)n1cccc1
| false
|
CCC(C)(C)C1CCCC1
|
c1cc[nH]c1
| 161.186
| 36.0729
| -0.9557
| 4
| 2
| 17
| 77.12
|
C=NOC1CNCS1(=O)=O
|
C=NOC1CNCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCNC1
| 164.186
| 36.2115
| -1.0798
| 5
| 1
| 18
| 67.76
|
OCCS(=O)(=O)C1CCC1
|
O=S(=O)(CCO)C1CCC1
| false
|
CCCC(C)(C)C1CCC1
|
C1CCC1
| 164.226
| 38.5116
| -0.054
| 3
| 1
| 22
| 54.37
|
NC1CCCOS(=O)(=O)C1
|
NC1CCCOS(=O)(=O)C1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)CCCCCO1
| 165.214
| 36.9482
| -0.5461
| 4
| 1
| 21
| 69.39
|
O=C1NC=C(S1)C1CCO1
|
O=c1[nH]cc(C2CCO2)s1
| false
|
CC1CCC(C2CCC2)C1
|
O=c1[nH]cc(C2CCO2)s1
| 157.194
| 38.2497
| 0.8978
| 3
| 1
| 17
| 42.09
|
CN(C)C1=CN(C)C(=O)S1
|
CN(C)c1cn(C)c(=O)s1
| false
|
CC(C)C1CC(C)C(C)C1
|
O=c1[nH]ccs1
| 158.226
| 43.887
| 0.5128
| 4
| 0
| 20
| 25.24
|
CC1=C2C(O)CN=C2SN1
|
CC1=C2C(=NCC2O)SN1
| false
|
CC1CCC2CCC(C)C12
|
C1=C2CCN=C2SN1
| 156.21
| 41.7355
| 0.2848
| 4
| 2
| 18
| 44.62
|
C=C1NS(=O)(=O)C2OCC12
|
C=C1NS(=O)(=O)C2OCC12
| true
|
CC1CC(C)(C)C2CCC12
|
C=C1NS(=O)(=O)C2OCC12
| 161.182
| 34.4255
| -0.5944
| 3
| 1
| 17
| 55.4
|
NC=C(C=O)C1=NSC=N1
|
NC=C(C=O)c1ncsn1
| false
|
CCC(CC)C1CCCC1
|
c1ncsn1
| 155.182
| 38.1374
| 0.0366
| 5
| 1
| 15
| 68.87
|
S1C=C2N3C=CN=C3C2=N1
|
c1cn2c(n1)-c1nscc1-2
| false
|
C1CC2C(C1)C1CCCC21
|
c1cn2c(n1)-c1nscc1-2
| 149.178
| 38.23
| 1.3092
| 4
| 0
| 13
| 30.71
|
CCCC1=C(O)NC(=O)S1
|
CCCc1sc(=O)[nH]c1O
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 159.21
| 40.5995
| 1.0945
| 3
| 2
| 19
| 53.09
|
C=C1CS(=O)(=O)CCCO1
|
C=C1CS(=O)(=O)CCCO1
| true
|
CC1CCCCC(C)(C)C1
|
C=C1CS(=O)(=O)CCCO1
| 162.21
| 38.3628
| 0.3352
| 3
| 0
| 20
| 43.37
|
C=CC1=NC2=C(O1)SN=N2
|
C=Cc1nc2nnsc2o1
| false
|
CCC1CC2CCCC2C1
|
c1nc2nnsc2o1
| 153.166
| 37.567
| 1.3223
| 5
| 0
| 13
| 51.81
|
COC1=CCC2=CSC=C12
|
COC1=CCc2cscc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2cscc2C1
| 152.218
| 43.009
| 2.2915
| 2
| 0
| 18
| 9.23
|
CC1(C)C2CC1S(=O)(=O)O2
|
CC1(C)C2CC1S(=O)(=O)O2
| true
|
CC1(C)CC2CC1C2(C)C
|
O=S1(=O)OC2CC1C2
| 162.21
| 35.9788
| 0.5135
| 3
| 0
| 20
| 43.37
|
CC1C2ONC(=S)N(N)C12
|
CC1C2ONC(=S)N(N)C12
| true
|
CC1CCC2C(C)C2C1C
|
S=C1NOC2CC2N1
| 159.214
| 39.5851
| -0.6313
| 3
| 2
| 19
| 50.52
|
C#CCC1=CN=C(S1)C#C
|
C#CCc1cnc(C#C)s1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 147.202
| 42.586
| 1.3001
| 2
| 0
| 15
| 12.89
|
CCC1CCNC(=S)N1C
|
CCC1CCNC(=S)N1C
| true
|
CCC1CCCC(C)C1C
|
S=C1NCCCN1
| 158.27
| 47.0597
| 0.975
| 1
| 1
| 24
| 15.27
|
CC(=C)C1CS(=O)(=O)CO1
|
C=C(C)C1CS(=O)(=O)CO1
| false
|
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CCOC1
| 162.21
| 38.3408
| 0.3336
| 3
| 0
| 20
| 43.37
|
NC1CC1C1=NNSC1=O
|
NC1CC1c1n[nH]sc1=O
| false
|
CC1CCCC1C1CC1C
|
O=c1s[nH]nc1C1CC1
| 157.198
| 38.0681
| -0.354
| 4
| 2
| 17
| 71.77
|
NC1=NSN=C1C#CC#C
|
C#CC#Cc1nsnc1N
| false
|
CCCCC1CCCC1C
|
c1cnsn1
| 149.178
| 40.0324
| 0.105
| 4
| 1
| 13
| 51.8
|
CC1CC=CS(=O)(=O)N1O
|
CC1CC=CS(=O)(=O)N1O
| true
|
CC1CCCC(C)(C)C1C
|
O=S1(=O)C=CCCN1
| 163.198
| 35.7643
| 0.3133
| 3
| 1
| 19
| 57.61
|
CC(C)NC1=CC(Cl)=CS1
|
CC(C)Nc1cc(Cl)cs1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccsc1
| 175.684
| 48.0877
| 3.2218
| 2
| 1
| 20
| 12.03
|
CC1CN(C1)C1=NN=CS1
|
CC1CN(c2nncs2)C1
| false
|
CC1CC(C2CCCC2)C1
|
c1nnc(N2CCC2)s1
| 155.226
| 41.286
| 0.9942
| 4
| 0
| 19
| 29.02
|
C=CN1SC=C2CCN=C12
|
C=CN1SC=C2CCN=C21
| false
|
CCC1CCC2CCCC12
|
C1=C2CCN=C2NS1
| 152.222
| 44.629
| 1.7798
| 3
| 0
| 18
| 15.6
|
CNC1=C(Cl)C(=CO1)C#C
|
C#Cc1coc(NC)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1ccoc1
| 155.584
| 41.1997
| 1.956
| 2
| 1
| 16
| 25.17
|
C=CC1=CC(SN1)=NN=C
|
C=Cc1cc(=NN=C)s[nH]1
| false
|
CCCC1CCC(CC)C1
|
N=c1cc[nH]s1
| 153.21
| 43.8727
| 1.2355
| 3
| 1
| 17
| 40.51
|
CC(C#C)C1=CSC(=O)N1
|
C#CC(C)c1csc(=O)[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 153.206
| 42.1877
| 1.1731
| 2
| 1
| 17
| 32.86
|
CC1C2C(C)CS(=O)(=O)N12
|
CC1CS(=O)(=O)N2C(C)C12
| false
|
CC1CC(C)(C)C2C(C)C12
|
O=S1(=O)CCC2CN21
| 161.226
| 38.0398
| 0.0386
| 2
| 0
| 21
| 37.15
|
OC1=CON2C=C(Cl)C=C12
|
Oc1con2cc(Cl)cc12
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ccon2c1
| 157.556
| 36.3378
| 1.8913
| 3
| 1
| 14
| 37.78
|
COC1=CCOS(=O)(=O)C1
|
COC1=CCOS(=O)(=O)C1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CC=CCO1
| 164.182
| 34.8308
| -0.1233
| 4
| 0
| 18
| 52.6
|
CN(C)N1CCNS1(=O)=O
|
CN(C)N1CCNS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)NCCN1
| 165.218
| 37.3155
| -1.387
| 3
| 1
| 21
| 52.65
|
CCC1=C(CN)NC=C1Cl
|
CCc1c(Cl)c[nH]c1CN
| false
|
CCC1CCC(C)C1CC
|
c1cc[nH]c1
| 158.632
| 43.0721
| 1.6892
| 1
| 2
| 21
| 41.81
|
CC=CC1=CN(O)SC1=O
|
CC=Cc1cn(O)sc1=O
| false
|
CCCC1CC(C)CC1C
|
O=c1cc[nH]s1
| 157.194
| 40.4715
| 1.1802
| 4
| 1
| 17
| 42.23
|
CCC=CS(=O)(=O)C(C)=O
|
CCC=CS(=O)(=O)C(C)=O
| true
|
CCCCC(C)(C)C(C)C
| 162.21
| 39.0318
| 0.8714
| 3
| 0
| 20
| 51.21
|
|
CC1=NC=C(N)C(Cl)=C1C
|
Cc1ncc(N)c(Cl)c1C
| false
|
CC1CCC(C)C(C)C1C
|
c1ccncc1
| 156.616
| 43.1334
| 1.93404
| 2
| 1
| 19
| 38.91
|
C=CC1OC(C#C)S1(=O)=O
|
C#CC1OC(C=C)S1(=O)=O
| false
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)COC1
| 158.178
| 36.6108
| -0.0972
| 3
| 0
| 16
| 43.37
|
ClC1=CSC=C1C#CC#N
|
N#CC#Cc1cscc1Cl
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 167.62
| 41.82
| 2.27658
| 2
| 0
| 12
| 23.79
|
CC(=C)CNS(=O)(=O)C#C
|
C#CS(=O)(=O)NCC(=C)C
| false
|
CCC(C)(C)CCC(C)C
| 159.21
| 40.5695
| 0.0726
| 2
| 1
| 19
| 46.17
|
|
N#CC1=CCC2=CSN=C12
|
N#CC1=CCc2csnc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2nscc2C1
| 148.19
| 39.408
| 1.60618
| 3
| 0
| 14
| 36.68
|
NC1=CC(C=CC#C)=CS1
|
C#CC=Cc1csc(N)c1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 149.218
| 46.5984
| 1.9767
| 2
| 1
| 17
| 26.02
|
O=S1(=O)OCCC11COC1
|
O=S1(=O)OCCC12COC2
| false
|
CC1(C)CCCC12CCC2
|
O=S1(=O)OCCC12COC2
| 164.182
| 33.0388
| -0.4945
| 4
| 0
| 18
| 52.6
|
NC1C=CC2=C(O)SC=C12
|
NC1C=Cc2c1csc2O
| false
|
CC1CCC2C(C)CCC12
|
C1=Cc2cscc2C1
| 153.206
| 41.9462
| 1.4803
| 3
| 2
| 17
| 46.25
|
NN1C(C=C)C(=C)NC1=S
|
C=CC1C(=C)NC(=S)N1N
| false
|
CCC1C(C)CC(C)C1C
|
C=C1CNC(=S)N1
| 155.226
| 44.8851
| 0.1185
| 2
| 2
| 19
| 41.29
|
N=C1SN=C2CC(C=O)N12
|
N=c1snc2n1C(C=O)C2
| false
|
CCC1CC2CCC(C)C12
|
N=c1snc2n1CC2
| 155.182
| 34.7637
| -0.27983
| 5
| 1
| 15
| 58.74
|
C=CNC(=O)C1=CSC=N1
|
C=CNC(=O)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 154.194
| 39.7772
| 1.0164
| 3
| 1
| 16
| 41.99
|
CNC1=C(Cl)C(N)=C(O)N1
|
CNc1[nH]c(O)c(N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 161.592
| 41.4266
| 0.9976
| 3
| 4
| 18
| 74.07
|
CON1CC2CC2S1(=O)=O
|
CON1CC2CC2S1(=O)=O
| true
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)NCC2CC21
| 163.198
| 34.5298
| -0.4183
| 3
| 0
| 19
| 46.61
|
O=C1CC(C1)C1=NN=CS1
|
O=C1CC(c2nncs2)C1
| false
|
CC1CC(C2CCCC2)C1
|
O=C1CC(c2nncs2)C1
| 154.194
| 36.891
| 0.9846
| 4
| 0
| 16
| 42.85
|
NCS(=O)(=O)N1CCC=C1
|
NCS(=O)(=O)N1C=CCC1
| false
|
CCC(C)(C)C1CCCC1
|
C1=CNCC1
| 162.214
| 38.4372
| -0.5482
| 3
| 1
| 20
| 63.4
|
CC1=CNC=CS(=O)(=O)N1
|
CC1=CNC=CS(=O)(=O)N1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)C=CNC=CN1
| 160.198
| 38.0882
| -0.1585
| 3
| 2
| 18
| 58.2
|
CC1=CC(Cl)=C(S1)C1CO1
|
Cc1cc(Cl)c(C2CO2)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
c1csc(C2CO2)c1
| 174.652
| 42.759
| 2.78122
| 2
| 0
| 17
| 12.53
|
CC1COC2=C(N1)N=CS2
|
CC1COc2scnc2N1
| false
|
CC1CCC2CCCC2C1
|
c1nc2c(s1)OCCN2
| 156.21
| 40.6937
| 1.3359
| 4
| 1
| 18
| 34.15
|
CC(N)C1=C(N)SC(O)=C1
|
CC(N)c1cc(O)sc1N
| false
|
CC1CC(C)C(C(C)C)C1
|
c1ccsc1
| 158.226
| 42.9986
| 1.0556
| 4
| 3
| 20
| 72.27
|
CC#CC1=CC=C(Cl)C=C1
|
CC#Cc1ccc(Cl)cc1
| false
|
CCCC1CCC(C)CC1
|
c1ccccc1
| 150.608
| 44.004
| 2.7114
| 0
| 0
| 17
| 0
|
CCN1C=NC(=N)C(Cl)=C1
|
CCn1cnc(=N)c(Cl)c1
| false
|
CCC1CCC(C)C(C)C1
|
N=c1cc[nH]cn1
| 157.604
| 38.7657
| 1.03587
| 3
| 1
| 18
| 41.67
|
CC1=CC(O)CCS1(=O)=O
|
CC1=CC(O)CCS1(=O)=O
| true
|
CC1CCC(C)(C)C(C)C1
|
O=S1(=O)C=CCCC1
| 162.21
| 38.1676
| 0.0696
| 3
| 1
| 20
| 54.37
|
C=C1C=NS(=O)(=O)N1C=N
|
C=C1C=NS(=O)(=O)N1C=N
| true
|
CCC1C(C)CCC1(C)C
|
C=C1C=NS(=O)(=O)N1
| 159.17
| 37.1745
| -0.26163
| 3
| 1
| 15
| 73.59
|
OCC1CS(=O)(=O)N1C=C
|
C=CN1C(CO)CS1(=O)=O
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 163.198
| 36.6966
| -0.8638
| 3
| 1
| 19
| 57.61
|
OCCC(=C)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(=C)CCO
| false
|
CCCC(C)C(C)(C)CC
| 160.194
| 38.5956
| -0.112
| 3
| 1
| 18
| 54.37
|
|
CN(C1CC(=O)C1)C(N)=S
|
CN(C(N)=S)C1CC(=O)C1
| false
|
CC1CC(C(C)C(C)C)C1
|
O=C1CCC1
| 158.226
| 42.5774
| -0.1067
| 2
| 1
| 20
| 46.33
|
C=CS(=O)(=O)NC=CC#N
|
C=CS(=O)(=O)NC=CC#N
| true
|
CCCCCC(C)(C)CC
| 158.182
| 37.0055
| 0.08658
| 3
| 1
| 16
| 69.96
|
|
N#CC1=NC=C2N=CSN12
|
N#Cc1ncc2ncsn12
| false
|
CCC1CCC2CCCC12
|
c1nc2cncn2s1
| 150.166
| 35.579
| 0.66248
| 5
| 0
| 12
| 53.98
|
C1CC11CNC2=NSC=C12
|
c1snc2c1C1(CC1)CN2
| false
|
C1CC2CCC3(CC3)C2C1
|
c1snc2c1C1(CC1)CN2
| 152.222
| 41.5157
| 1.6002
| 3
| 1
| 18
| 24.92
|
CCOC1=C(N)SC(N)=C1
|
CCOc1cc(N)sc1N
| false
|
CCCC1CC(C)CC1C
|
c1ccsc1
| 158.226
| 44.3128
| 1.3112
| 4
| 2
| 20
| 61.27
|
NC(=N)OCC1=CC=NS1
|
N=C(N)OCc1ccns1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 157.198
| 38.8171
| 0.55317
| 4
| 2
| 17
| 71.99
|
OC(=O)C1=CC(C=C)=CS1
|
C=Cc1csc(C(=O)O)c1
| false
|
CCC1CCC(C(C)C)C1
|
c1ccsc1
| 154.19
| 41.3693
| 2.0893
| 2
| 1
| 16
| 37.3
|
CN1C(=C)CN(C=N)C1=S
|
C=C1CN(C=N)C(=S)N1C
| false
|
CCC1CC(C)C(C)C1C
|
C=C1CNC(=S)N1
| 155.226
| 44.9907
| 0.63947
| 2
| 1
| 19
| 30.33
|
NC(=S)N1CC2(CN2)CO1
|
NC(=S)N1CC2(CN2)CO1
| true
|
CC(C)C1CCC2(CC2)C1
|
C1NOCC12CN2
| 159.214
| 40.1771
| -1.1808
| 3
| 2
| 19
| 60.43
|
CC=C1CCC2=CSC=C12
|
CC=C1CCc2cscc21
| false
|
CCC1CCC2CCCC12
|
C=C1CCc2cscc21
| 150.246
| 46.291
| 3.0976
| 1
| 0
| 20
| 0
|
CC1=CC(C=CNO)=CS1
|
Cc1cc(C=CNO)cs1
| false
|
CCCCC1CCC(C)C1
|
c1ccsc1
| 155.222
| 43.0122
| 2.00602
| 3
| 2
| 19
| 32.26
|
CC1=CC2=NSC(=N)N2C1
|
CC1=Cc2nsc(=N)n2C1
| false
|
CC1CC2CCC(C)C2C1
|
N=c1snc2n1CC=C2
| 153.21
| 39.6097
| 0.84097
| 4
| 1
| 17
| 41.67
|
CC(C)S(=O)(=O)C(O)C=O
|
CC(C)S(=O)(=O)C(O)C=O
| true
|
CCC(C)C(C)(C)C(C)C
| 166.198
| 36.1266
| -0.6731
| 4
| 1
| 20
| 71.44
|
|
NC1=CC2=C(CC=CC2)S1
|
Nc1cc2c(s1)CC=CC2
| false
|
CC1CC2CCCCC2C1
|
C1=CCc2sccc2C1
| 151.234
| 45.2794
| 1.9851
| 2
| 1
| 19
| 26.02
|
CC1CC(CS(C)(=O)=O)C1
|
CC1CC(CS(C)(=O)=O)C1
| true
|
CC1CC(CC(C)(C)C)C1
|
C1CCC1
| 162.254
| 41.5988
| 1.0771
| 2
| 0
| 24
| 34.14
|
CC1=CSC(CO)=C1C#N
|
Cc1csc(CO)c1C#N
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 153.206
| 39.6938
| 1.4205
| 3
| 1
| 17
| 44.02
|
NS(=O)(=O)CC1=COC=C1
|
NS(=O)(=O)Cc1ccoc1
| false
|
CC(C)(C)CC1CCCC1
|
c1ccoc1
| 161.182
| 35.5192
| 0.0681
| 3
| 1
| 17
| 73.3
|
CN1CCCS(=O)(=O)C1=O
|
CN1CCCS(=O)(=O)C1=O
| true
|
CC1CCCC(C)(C)C1C
|
O=C1NCCCS1(=O)=O
| 163.198
| 36.4298
| -0.1433
| 3
| 0
| 19
| 54.45
|
CC(C)CCC1=CN=CS1
|
CC(C)CCc1cncs1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 155.266
| 45.273
| 2.7317
| 2
| 0
| 23
| 12.89
|
O=S1(=O)CC2C=CC3C1N23
|
O=S1(=O)CC2C=CC3C1N23
| true
|
CC1(C)CC2CCC3C2C31
|
O=S1(=O)CC2C=CC3C1N23
| 157.194
| 36.1298
| -0.6365
| 3
| 0
| 17
| 37.15
|
CN1CCN(C(N)=O)C1=S
|
CN1CCN(C(N)=O)C1=S
| true
|
CC(C)C1CCC(C)C1C
|
S=C1NCCN1
| 159.214
| 41.5174
| -0.4026
| 2
| 1
| 19
| 49.57
|
CC(=O)COC1=CSC=C1
|
CC(=O)COc1ccsc1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 156.206
| 40.495
| 1.7159
| 3
| 0
| 18
| 26.3
|
OC1=C2CC=CCC2=NS1
|
Oc1snc2c1CC=CC2
| false
|
CC1CCC2CCCCC12
|
C1=CCc2nscc2C1
| 153.206
| 40.3268
| 1.5035
| 3
| 1
| 17
| 33.12
|
CN1C(=N)C=C(N)S1(=O)=O
|
CN1C(=N)C=C(N)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
N=C1C=CS(=O)(=O)N1
| 161.186
| 36.6799
| -0.96103
| 4
| 2
| 17
| 87.25
|
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