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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=CC(=CS1)C(C=CC#C)C#C
|
C#CC=CC(C#C)c1csc(O)c1
| false
|
CCCCC(CC)C1CCC(C)C1
|
c1ccsc1
| 188.251
| 55.5308
| 2.3599
| 2
| 1
| 21
| 20.23
|
OCCC1=C(SC(CC=C)=C1)C=C
|
C=CCc1cc(CCO)c(C=C)s1
| false
|
CCCC1CC(CC)C(CCC)C1
|
c1ccsc1
| 194.299
| 59.1008
| 2.6544
| 2
| 1
| 27
| 20.23
|
C=CC(C#N)=C1CNC2=C1N=CS2
|
C=CC(C#N)=C1CNc2scnc21
| false
|
CCC(CC)C1CCC2CCCC21
|
C=C1CNc2scnc21
| 189.243
| 53.3337
| 2.03178
| 4
| 1
| 20
| 48.71
|
CC1OC1C=NN=C1SNC(O)=C1
|
CC1OC1C=NN=c1cc(O)[nH]s1
| false
|
CC1CCC(CCCC2CC2C)C1
|
C(=NN=c1cc[nH]s1)C1CO1
| 199.235
| 48.7245
| 0.4556
| 5
| 2
| 22
| 73.27
|
NC(=S)N(C=N)C(=COC=C)C#N
|
C=COC=C(C#N)N(C=N)C(N)=S
| false
|
CCCCC(CC)C(CC)C(C)C
| 196.235
| 52.3861
| 0.66415
| 4
| 2
| 21
| 86.13
|
|
CC1=NN2C(C(N)CS2(=O)=O)C1O
|
CC1=NN2C(C(N)CS2(=O)=O)C1O
| true
|
CC1CC2C(C(C)CC2(C)C)C1C
|
O=S1(=O)CCC2CC=NN21
| 205.239
| 46.505
| -1.9219
| 5
| 2
| 24
| 95.99
|
CCN=CN(N)C1=NC(C)=C(O)S1
|
CCN=CN(N)c1nc(C)c(O)s1
| false
|
CCCCC(C)C1CC(C)C(C)C1
|
c1cscn1
| 200.267
| 54.2152
| 0.88542
| 5
| 2
| 25
| 74.74
|
CCNC1(C)CC(=C)C2=CSC=C12
|
C=C1CC(C)(NCC)c2cscc21
| false
|
CCCC1(C)CC(C)C2CCCC21
|
C=C1CCc2cscc21
| 193.315
| 58.9987
| 2.9897
| 2
| 1
| 28
| 12.03
|
CNC1=C(C)C2=C(CC(N2)C=C)S1
|
C=CC1Cc2sc(NC)c(C)c2N1
| false
|
CCC1CC2CC(CC)C(C)C2C1
|
c1cc2c(s1)CCN2
| 194.303
| 59.9144
| 2.62082
| 3
| 2
| 27
| 24.06
|
CC1=NC2=C(O1)N(CC#N)C(=O)S2
|
Cc1nc2sc(=O)n(CC#N)c2o1
| false
|
CCCC1C(C)CC2CC(C)CC21
|
O=c1[nH]c2ocnc2s1
| 195.203
| 46.496
| 0.883
| 6
| 0
| 18
| 71.82
|
CCN=C1SN=NN1OC(C)C=C
|
C=CC(C)On1nnsc1=NCC
| false
|
CCCC1CCCC1CC(C)CC
|
N=c1[nH]nns1
| 200.267
| 50.242
| 0.2633
| 6
| 0
| 25
| 52.3
|
NC1=CS(=O)(=O)NN2CC2CC1=C
|
C=C1CC2CN2NS(=O)(=O)C=C1N
| false
|
CC1CC2CC2CC(C)(C)CC1C
|
C=C1C=CS(=O)(=O)NN2CC2C1
| 201.251
| 48.5769
| -0.735
| 4
| 2
| 24
| 75.2
|
NC1=CC2=C(S1)C=NOC21CCC1
|
Nc1cc2c(s1)C=NOC21CCC1
| false
|
CC1CC2CCCC3(CCC3)C2C1
|
C1=NOC2(CCC2)c2ccsc21
| 194.259
| 52.9394
| 2.0736
| 4
| 1
| 23
| 47.61
|
CCC(=NC=O)N(C)S(=O)(=O)C=C
|
C=CS(=O)(=O)N(C)C(CC)=NC=O
| false
|
CCCC(CC)C(C)C(C)(C)CC
| 204.251
| 50.6698
| 0.3564
| 3
| 0
| 25
| 66.81
|
|
OC(CN1CCC1)C1=C(O)N=NS1
|
Oc1nnsc1C(O)CN1CCC1
| false
|
CC1CCCC1C(C)CC1CCC1
|
c1nnsc1CCN1CCC1
| 201.251
| 47.5906
| -0.0172
| 6
| 2
| 24
| 69.48
|
CNCC(CC1=C(C)N=NS1)C#C
|
C#CC(CNC)Cc1snnc1C
| false
|
CCCC(CC)CC1CCCC1C
|
c1csnn1
| 195.291
| 54.5997
| 0.85782
| 4
| 1
| 26
| 37.81
|
OC(CC#CC1=CNC(=O)S1)C#C
|
C#CC(O)CC#Cc1c[nH]c(=O)s1
| false
|
CCC(C)CCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 193.227
| 51.2745
| 0.1721
| 3
| 2
| 20
| 53.09
|
CCC=NNC(C)C1=C(O)SN=N1
|
CCC=NNC(C)c1nnsc1O
| false
|
CCCCCC(C)C1CCCC1C
|
c1csnn1
| 200.267
| 51.9075
| 1.2901
| 6
| 2
| 25
| 70.4
|
COC1(C)C(N)CC2=C1C=C(N)S2
|
COC1(C)c2cc(N)sc2CC1N
| false
|
CCC1(C)C(C)CC2CC(C)CC21
|
c1cc2c(s1)CCC2
| 198.291
| 54.7718
| 1.0753
| 4
| 2
| 27
| 61.27
|
NCC1=NS(=O)(=O)N2C(=O)OC=C12
|
NCC1=NS(=O)(=O)n2c1coc2=O
| false
|
CCC1CC(C)(C)C2C(C)CCC12
|
O=c1occ2n1S(=O)(=O)N=C2
| 203.179
| 42.8772
| -1.7044
| 6
| 1
| 18
| 107.66
|
COC1=C(NC=C1S(N)(=O)=O)C=C
|
C=Cc1[nH]cc(S(N)(=O)=O)c1OC
| false
|
CCC1CCC(C(C)(C)C)C1CC
|
c1cc[nH]c1
| 202.235
| 48.8089
| 0.3137
| 3
| 2
| 23
| 85.18
|
CC=C(CC#C)C=CCS(N)(=O)=O
|
C#CCC(C=CCS(N)(=O)=O)=CC
| false
|
CCCC(CC)CCCC(C)(C)C
| 199.275
| 54.3212
| 0.8007
| 2
| 1
| 26
| 60.16
|
|
COC1CC1N1CCCCS1(=O)=O
|
COC1CC1N1CCCCS1(=O)=O
| true
|
CCC1CC1C1CCCCC1(C)C
|
O=S1(=O)CCCCN1C1CC1
| 205.279
| 48.9288
| 0.1993
| 3
| 0
| 28
| 46.61
|
OC1=CN=C(S1)C#CC1CC(=O)C1
|
O=C1CC(C#Cc2ncc(O)s2)C1
| false
|
CC1CCC(CCC2CC(C)C2)C1
|
O=C1CC(C#Cc2nccs2)C1
| 193.227
| 48.3878
| 1.1793
| 4
| 1
| 20
| 50.19
|
COC(CNS(=O)(=O)CC=C)=CC
|
C=CCS(=O)(=O)NCC(=CC)OC
| false
|
CCCC(C)(C)CCC(CC)CC
| 205.279
| 52.7525
| 0.642
| 3
| 1
| 28
| 55.4
|
|
NC(=O)CNCC1=C(O)C=C(O)S1
|
NC(=O)CNCc1sc(O)cc1O
| false
|
CC(C)CCCC1CC(C)CC1C
|
c1ccsc1
| 202.235
| 48.5497
| -0.2658
| 5
| 4
| 23
| 95.58
|
CC1(C)C(CN)C1N1C=CC(Cl)=C1
|
CC1(C)C(CN)C1n1ccc(Cl)c1
| false
|
CCC1C(C2CCC(C)C2)C1(C)C
|
c1ccn(C2CC2)c1
| 198.697
| 54.8044
| 2.2973
| 2
| 1
| 28
| 30.95
|
CC1NC1C1CC(C)C2=C1N=CS2
|
CC1CC(C2NC2C)c2ncsc21
| false
|
CC1CC(C2CC2C)C2CCCC12
|
c1nc2c(s1)CCC2C1CN1
| 194.303
| 54.2727
| 2.0942
| 3
| 1
| 27
| 34.83
|
OC1C2CC2C2(CC12)C1=NN=NS1
|
OC1C2CC2C2(c3nnns3)CC12
| false
|
CC1C2CC2C2(C3CCCC3)CC12
|
C1C2CC2C2(c3nnns3)CC12
| 195.247
| 45.0928
| 0.2014
| 5
| 1
| 22
| 58.9
|
CCCNC(C)C1=NSC(O)=C1C
|
CCCNC(C)c1nsc(O)c1C
| false
|
CCCCC(C)C1CCC(C)C1C
|
c1cnsc1
| 200.307
| 55.2245
| 2.21772
| 4
| 2
| 29
| 45.15
|
CNC(C)C(CC#N)OS(C)(=O)=O
|
CNC(C)C(CC#N)OS(C)(=O)=O
| true
|
CCCC(CC(C)(C)C)C(C)CC
| 206.267
| 48.4685
| -0.14722
| 5
| 1
| 27
| 79.19
|
|
C1CN2CC=C(CC12)C1=CN=NS1
|
C1=C(c2cnns2)CC2CCN2C1
| false
|
C1CCC(C2CCC3CCC3C2)C1
|
C1=C(c2cnns2)CC2CCN2C1
| 193.275
| 52.481
| 1.3995
| 4
| 0
| 24
| 29.02
|
COC1=C(NC=N)SN2CCN=C12
|
COC1=C(NC=N)SN2CCN=C12
| true
|
CCCC1CC2CCCC2C1CC
|
C1=CC2=NCCN2S1
| 198.251
| 52.5534
| 0.37447
| 5
| 2
| 23
| 60.71
|
NC1=NC2=C(S1)C(O)S(=O)(=O)CC2
|
Nc1nc2c(s1)C(O)S(=O)(=O)CC2
| false
|
CC1CC2CCC(C)(C)C(C)C2C1
|
O=S1(=O)CCc2ncsc2C1
| 220.275
| 48.977
| -0.3129
| 6
| 2
| 21
| 93.28
|
NC(=S)NC1CC1C12CC=CC1O2
|
NC(=S)NC1CC1C12CC=CC1O2
| true
|
CC(C)CC1CC1C12CCCC1C2
|
C1=CC2OC2(C2CC2)C1
| 196.275
| 53.1771
| 0.3056
| 2
| 2
| 25
| 50.58
|
NCC1(O)CC=CC2=C1NC=C2Cl
|
NCC1(O)CC=Cc2c(Cl)c[nH]c21
| false
|
CCC1(C)CCCC2C(C)CCC21
|
C1=Cc2cc[nH]c2CC1
| 198.653
| 52.4049
| 1.2313
| 2
| 3
| 24
| 62.04
|
CN(C)CC(C1CCC1)S(N)(=O)=O
|
CN(C)CC(C1CCC1)S(N)(=O)=O
| true
|
CC(C)CC(C1CCC1)C(C)(C)C
|
C1CCC1
| 206.311
| 52.7902
| 0.0052
| 3
| 1
| 31
| 63.4
|
CNN=CC1=CCN(OC1)C(N)=S
|
CNN=CC1=CCN(C(N)=S)OC1
| false
|
CCCCC1CCC(C(C)C)CC1
|
C1=CCONC1
| 200.267
| 55.0781
| -0.3912
| 4
| 2
| 25
| 62.88
|
CN(C=N)C=COC1=CSC(N)=C1
|
CN(C=N)C=COc1csc(N)c1
| false
|
CCC(C)CCCC1CCC(C)C1
|
c1ccsc1
| 197.263
| 55.0461
| 1.71917
| 4
| 2
| 24
| 62.34
|
CC1NC11CS(=O)(=O)C=NOC1=O
|
CC1NC12CS(=O)(=O)C=NOC2=O
| false
|
CC1CCCC(C)(C)CC12CC2C
|
O=C1ON=CS(=O)(=O)CC12CN2
| 204.207
| 43.6995
| -1.3682
| 6
| 1
| 21
| 94.74
|
CC1(O)C2CNS(=O)(=O)C(C#N)C12
|
CC1(O)C2CNS(=O)(=O)C(C#N)C21
| false
|
CCC1C2C(CCC1(C)C)C2(C)C
|
O=S1(=O)CC2CC2CN1
| 202.235
| 43.9273
| -1.19142
| 4
| 2
| 23
| 90.19
|
CC1=NN=C(C)C2=CSC=C2CO1
|
CC1=NN=C(C)c2cscc2CO1
| false
|
CC1CCC(C)C2CCCC2CC1
|
C1=NN=Cc2cscc2CO1
| 194.259
| 54.428
| 2.4207
| 4
| 0
| 23
| 33.95
|
CC1(CC2NC(C1O)S2(=O)=O)C#C
|
C#CC1(C)CC2NC(C1O)S2(=O)=O
| false
|
CCC1(C)CC2CC(C1C)C2(C)C
|
O=S1(=O)C2CCCC1N2
| 201.247
| 47.1953
| -0.9393
| 4
| 2
| 24
| 66.4
|
CCCC1=CC(O)S(=O)(=O)C1=NO
|
CCCC1=CC(O)S(=O)(=O)C1=NO
| true
|
CCCC1CC(C)C(C)(C)C1CC
|
N=C1C=CCS1(=O)=O
| 205.235
| 47.1391
| 0.2474
| 5
| 2
| 24
| 86.96
|
NC1=C(COCC2CN2)NSC1=O
|
Nc1c(COCC2CN2)[nH]sc1=O
| false
|
CC1CCC(CCCC2CC2)C1C
|
O=c1cc(COCC2CN2)[nH]s1
| 201.251
| 50.7988
| -0.493
| 5
| 3
| 24
| 90.05
|
CON=CNCC1=CN=C(S1)C=O
|
CON=CNCc1cnc(C=O)s1
| false
|
CCCCCCC1CCC(CC)C1
|
c1cscn1
| 199.235
| 49.8422
| 0.6349
| 5
| 1
| 22
| 63.58
|
CNC1(C)C=CC(C)C2=NSN=C12
|
CNC1(C)C=CC(C)c2nsnc21
| false
|
CCC1(C)CCC(C)C2CCCC21
|
C1=CCc2nsnc2C1
| 195.291
| 53.8757
| 1.646
| 4
| 1
| 26
| 37.81
|
CC(C)(C)S(=O)(=O)C1COC(=O)C1
|
CC(C)(C)S(=O)(=O)C1COC(=O)C1
| true
|
CC1CCC(C(C)(C)C(C)(C)C)C1
|
O=C1CCCO1
| 206.263
| 48.0368
| 0.5152
| 4
| 0
| 27
| 60.44
|
CC(ONC(=S)N(C)C)C1CCC1
|
CC(ONC(=S)N(C)C)C1CCC1
| true
|
CC(C)C(C)CCC(C)C1CCC1
|
C1CCC1
| 202.323
| 57.3087
| 1.5427
| 2
| 1
| 31
| 24.5
|
NC(=S)NOC(=O)C1CCOC1=C
|
C=C1OCCC1C(=O)ONC(N)=S
| false
|
CC(C)CCC(C)C1CCCC1C
|
C=C1CCCO1
| 202.235
| 49.2121
| -0.172
| 4
| 2
| 23
| 73.58
|
CNN=CNC1=C(C)C(Cl)=C(O)O1
|
CNN=CNc1oc(O)c(Cl)c1C
| false
|
CCCCCC1CC(C)C(C)C1C
|
c1ccoc1
| 203.629
| 51.2942
| 1.52162
| 4
| 3
| 23
| 69.79
|
CC(NC(N)=O)=CNC(=S)N1CC1
|
CC(=CNC(=S)N1CC1)NC(N)=O
| false
|
CC(C)CC(C)CCC(C)C1CC1
|
C1CN1
| 200.267
| 53.7828
| -0.2939
| 2
| 3
| 25
| 70.16
|
NC(=S)NN1CCC1C(=O)C1CC1
|
NC(=S)NN1CCC1C(=O)C1CC1
| true
|
CC(C)CC1CCC1C(C)C1CC1
|
O=C(C1CC1)C1CCN1
| 199.279
| 52.7631
| -0.212
| 3
| 2
| 26
| 58.36
|
COCC(O)C1=NC(=CS1)C(C)=C
|
C=C(C)c1csc(C(O)COC)n1
| false
|
CCCC(C)C1CCC(C(C)C)C1
|
c1cscn1
| 199.275
| 53.6578
| 1.856
| 4
| 1
| 26
| 42.35
|
ON(CC=C)C(=O)CC1=NSC=C1
|
C=CCN(O)C(=O)Cc1ccsn1
| false
|
CCCC(C)C(C)CC1CCCC1
|
c1cnsc1
| 198.247
| 49.5145
| 1.0894
| 4
| 1
| 23
| 53.43
|
NC1C2OCC3=NSN=C3C1C=C2
|
NC1C2C=CC1c1nsnc1CO2
| false
|
CC1C2CCC3CCCC3C1CC2
|
C1=CC2CC1OCc1nsnc12
| 195.247
| 48.3424
| 0.4176
| 5
| 1
| 22
| 61.03
|
CCCC1(OC1C)S(=O)(=O)C1CO1
|
CCCC1(S(=O)(=O)C2CO2)OC1C
| false
|
CCCC1(C(C)(C)C2CC2)CC1C
|
O=S(=O)(C1CO1)C1CO1
| 206.263
| 46.8458
| 0.6726
| 4
| 0
| 27
| 59.2
|
CC1=NC(=CS1)C1NN=CC1C#C
|
C#CC1C=NNC1c1csc(C)n1
| false
|
CCC1CCCC1C1CCC(C)C1
|
C1=NNC(c2cscn2)C1
| 191.259
| 53.5427
| 1.33102
| 4
| 1
| 22
| 37.28
|
CCNC1=NN(N)C2=C1SC=C2O
|
CCNc1nn(N)c2c(O)csc12
| false
|
CCCC1CC(C)C2C(C)CCC12
|
c1cc2[nH]ncc2s1
| 198.251
| 53.5889
| 0.949
| 6
| 3
| 23
| 76.1
|
CC1NN=C(C1=C)C1=CNC(=N)S1
|
C=C1C(c2c[nH]c(=N)s2)=NNC1C
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
C=C1CNN=C1c1c[nH]c(=N)s1
| 194.263
| 52.7991
| 0.80767
| 4
| 3
| 23
| 64.03
|
CC1(N)CC2CN(C2)C2=C1SN=C2
|
CC1(N)CC2CN(C2)c2cnsc21
| false
|
CC1(C)CC2CC(C2)C2CCCC21
|
c1nsc2c1N1CC(CC2)C1
| 195.291
| 53.9734
| 1.1569
| 4
| 1
| 26
| 42.15
|
CC(CCO)ON1C=CSC1=NN
|
CC(CCO)On1ccsc1=NN
| false
|
CCCC(C)CC1CCCC1CC
|
N=c1[nH]ccs1
| 203.267
| 49.8042
| -0.4765
| 6
| 2
| 26
| 72.77
|
OC1=C(NCC#CC2CO2)SC=C1
|
Oc1ccsc1NCC#CC1CO1
| false
|
CC1CCCC1CCCCC1CC1
|
C(#CC1CO1)CNc1cccs1
| 195.243
| 51.9895
| 1.2678
| 4
| 2
| 22
| 44.79
|
C=CCN=C1NC2=C(CCC2=O)S1
|
C=CCN=c1[nH]c2c(s1)CCC2=O
| false
|
CCCCC1CC2CCC(C)C2C1
|
N=c1[nH]c2c(s1)CCC2=O
| 194.259
| 51.9482
| 1.2918
| 3
| 1
| 23
| 45.22
|
NC1CC2=C(SN=N2)C(N)CC1O
|
NC1CC(O)C(N)Cc2nnsc21
| false
|
CC1CC(C)C2CCCC2CC1C
|
C1CCc2nnsc2CC1
| 200.267
| 49.1406
| -0.8277
| 6
| 3
| 25
| 98.05
|
NC1=NSN=C1OC1=CCC2CC12
|
Nc1nsnc1OC1=CCC2CC12
| false
|
CC1CCCC1CC1CCC2CC12
|
C1=C(Oc2cnsn2)C2CC2C1
| 195.247
| 49.2464
| 1.4228
| 5
| 1
| 22
| 61.03
|
CC1=CC2(O)CCN(C(N)=S)C2=C1
|
CC1=CC2(O)CCN(C(N)=S)C2=C1
| true
|
CC1CC2C(C(C)C)CCC2(C)C1
|
C1=CC2CCNC2=C1
| 196.275
| 54.8982
| 0.5106
| 2
| 2
| 25
| 49.49
|
CC(=C)C1OC2=C(CC=C1)N=NS2
|
C=C(C)C1C=CCc2nnsc2O1
| false
|
CC(C)C1CCCC2CCCC2C1
|
C1=CCc2nnsc2OC1
| 194.259
| 51.983
| 1.9739
| 4
| 0
| 23
| 35.01
|
COC(C)=CS(=O)(=O)N1N=CC=N1
|
COC(C)=CS(=O)(=O)n1nccn1
| false
|
CCC(C)CC(C)(C)C1CCCC1
|
c1cn[nH]n1
| 203.223
| 45.1058
| -0.0363
| 6
| 0
| 22
| 74.08
|
CN(C)C1=C(C=C)C2=C(SN=C2)S1
|
C=Cc1c(N(C)C)sc2sncc12
| false
|
CCC1C(C(C)C)CC2CCCC21
|
c1cc2cnsc2s1
| 210.327
| 61.915
| 3.0668
| 4
| 0
| 23
| 16.13
|
CC1=CSC(OCC(C)(O)C=C)=N1
|
C=CC(C)(O)COc1nc(C)cs1
| false
|
CCC(C)(C)CCC1CCC(C)C1
|
c1cscn1
| 199.275
| 53.1668
| 1.76732
| 4
| 1
| 26
| 42.35
|
OCC1=C(SC2=C1CCC=C2)C=C
|
C=Cc1sc2c(c1CO)CCC=C2
| false
|
CCC1CC2CCCCC2C1CC
|
C1=Cc2sccc2CC1
| 192.283
| 57.6878
| 2.8428
| 2
| 1
| 25
| 20.23
|
OCC12CC(NNC1=O)S(=O)(=O)N2
|
O=C1NNC2CC1(CO)NS2(=O)=O
| false
|
CCC12CC(CCC1C)C(C)(C)C2
|
O=C1NNC2CC1NS2(=O)=O
| 207.211
| 41.5557
| -2.9989
| 5
| 4
| 22
| 107.53
|
O=C1C2CC2C(C#C)C2=C1N=NS2
|
C#CC1c2snnc2C(=O)C2CC21
| false
|
CCC1C2CCCC2C(C)C2CC21
|
O=C1c2nnsc2CC2CC12
| 190.227
| 47.4105
| 1.0873
| 4
| 0
| 19
| 42.85
|
CC1=NC2=C(S1)C(=NO)C(N2)C=O
|
Cc1nc2c(s1)C(=NO)C(C=O)N2
| false
|
CCC1CC2CC(C)CC2C1CC
|
N=C1CNc2ncsc21
| 197.219
| 48.6492
| 0.62282
| 6
| 2
| 20
| 74.58
|
CC(=C)C#CC(O)S(=O)(=O)CCO
|
C=C(C)C#CC(O)S(=O)(=O)CCO
| false
|
CCCC(C)(C)C(C)CCC(C)C
| 204.247
| 49.4694
| -0.7086
| 4
| 2
| 25
| 74.6
|
|
CC1C=NN=C1C#CC1=CSN=C1
|
CC1C=NN=C1C#Cc1cnsc1
| false
|
CC1CCCC1CCC1CCCC1
|
C(#Cc1cnsc1)C1=NN=CC1
| 189.243
| 54.083
| 1.5711
| 4
| 0
| 20
| 37.61
|
CC(O)C(C)CC1=CSC=C1CN
|
CC(O)C(C)Cc1cscc1CN
| false
|
CCC1CCCC1CC(C)C(C)C
|
c1ccsc1
| 199.319
| 56.7592
| 1.7662
| 3
| 2
| 30
| 46.25
|
OS(=O)(=O)C1=C(CCO1)C#CC=O
|
O=CC#CC1=C(S(=O)(=O)O)OCC1
| false
|
CCCCC1CCCC1C(C)(C)C
|
C1=COCC1
| 202.187
| 42.9836
| -0.2916
| 4
| 1
| 19
| 80.67
|
CC#CC1C2CNC=CS(=O)(=O)C12
|
CC#CC1C2CNC=CS(=O)(=O)C12
| true
|
CCCC1C2CCCCC(C)(C)C12
|
O=S1(=O)C=CNCC2CC21
| 197.259
| 50.2805
| 0.1135
| 3
| 1
| 24
| 46.17
|
CNC(CN)C1C(O)C1NC(N)=S
|
CNC(CN)C1C(O)C1NC(N)=S
| true
|
CCC(CC)C1C(C)C1CC(C)C
|
C1CC1
| 204.299
| 55.108
| -2.2744
| 4
| 5
| 29
| 96.33
|
S=C(NN1CC1)NC1=CCCNC1
|
S=C(NC1=CCCNC1)NN1CC1
| false
|
CC(CC1CCCCC1)CC1CC1
|
S=C(NC1=CCCNC1)NN1CC1
| 198.295
| 56.0121
| -0.4417
| 3
| 3
| 27
| 39.1
|
CCC(C1(O)CNC1)S(=O)(=O)NN
|
CCC(C1(O)CNC1)S(=O)(=O)NN
| true
|
CCC(C(C)(C)CC)C1(C)CCC1
|
C1CNC1
| 209.271
| 48.1414
| -2.1076
| 5
| 4
| 28
| 104.45
|
CC1CS(=O)(=O)C2C3OC=CC3C12
|
CC1CS(=O)(=O)C2C3OC=CC3C12
| true
|
CC1CC(C)(C)C2C3CCCC3C12
|
O=S1(=O)CCC2C3C=COC3C21
| 200.259
| 47.7318
| 0.578
| 3
| 0
| 25
| 43.37
|
CN(C)C1=NC2=C(CS(=O)(=O)C2)S1
|
CN(C)c1nc2c(s1)CS(=O)(=O)C2
| false
|
CC(C)C1CC2CC(C)(C)CC2C1
|
O=S1(=O)Cc2ncsc2C1
| 218.303
| 52.7688
| 0.6375
| 5
| 0
| 23
| 50.27
|
CC1CON2C11CCC1CS2(=O)=O
|
CC1CON2C13CCC3CS2(=O)=O
| false
|
CC1CCC2C(C)(C)CC3CCC132
|
O=S1(=O)CC2CCC23CCON31
| 203.263
| 46.1968
| 0.3619
| 3
| 0
| 26
| 46.61
|
C1CC2=C(ON3C=CN=C13)C=NS2
|
c1cn2c(n1)CCc1sncc1O2
| false
|
C1CC2CCC3CCCC3CC2C1
|
c1cn2c(n1)CCc1sncc1O2
| 193.231
| 47.775
| 1.2803
| 5
| 0
| 20
| 39.94
|
CC1NC(=O)C(C)C11NCS1(=O)=O
|
CC1NC(=O)C(C)C12NCS2(=O)=O
| false
|
CC1CC(C)C2(CCC2(C)C)C1C
|
O=C1CC2(CN1)NCS2(=O)=O
| 204.251
| 46.4222
| -1.1874
| 4
| 2
| 25
| 75.27
|
CC1C(=C)C(CC=O)C2=C1N=NS2
|
C=C1C(C)c2nnsc2C1CC=O
| false
|
CCCC1C(C)C(C)C2CCCC12
|
C=C1Cc2nnsc2C1
| 194.259
| 50.886
| 1.884
| 4
| 0
| 23
| 42.85
|
CNC(C)CC1=C(O)NC(S1)=NN
|
CNC(C)Cc1sc(=NN)[nH]c1O
| false
|
CCC(C)CC1CC(CC)CC1C
|
N=c1[nH]ccs1
| 202.283
| 52.3106
| -0.2934
| 5
| 4
| 27
| 86.43
|
CC1=C2NC(C(CN)CO)C2=NS1
|
Cc1snc2c1NC2C(CN)CO
| false
|
CCC(CC)C1CC2C(C)CCC21
|
c1snc2c1NC2
| 199.279
| 52.8449
| 0.48532
| 5
| 3
| 26
| 71.17
|
CC12COC3(CC4C1C3S4(=O)=O)C2
|
CC12COC3(CC4C1C3S4(=O)=O)C2
| true
|
CC12CCC3(CC4C1C3C4(C)C)C2
|
O=S1(=O)C2CC34CC(CO3)C2C41
| 200.259
| 46.0098
| 0.3509
| 3
| 0
| 25
| 43.37
|
CC(O)C(N)C#CCC1=NSN=C1
|
CC(O)C(N)C#CCc1cnsn1
| false
|
CC(C)C(C)CCCC1CCCC1
|
c1cnsn1
| 197.263
| 51.0452
| -0.2079
| 5
| 2
| 24
| 72.03
|
CCC(C)C=C1CNC(=S)NC1C
|
CCC(C)C=C1CNC(=S)NC1C
| true
|
CCC(C)CC1CCC(C)CC1C
|
C=C1CNC(=S)NC1
| 198.335
| 60.7364
| 1.8251
| 1
| 2
| 31
| 24.06
|
CC(=O)C1CN2N=CS(=O)(=O)C12C
|
CC(=O)C1CN2N=CS(=O)(=O)C12C
| true
|
CC(C)C1CC2CCC(C)(C)C21C
|
O=S1(=O)C=NN2CCC21
| 202.235
| 46.6938
| -0.4049
| 5
| 0
| 23
| 66.81
|
NC1CC(C1)C1CCNS(=O)(=O)C1
|
NC1CC(C2CCNS(=O)(=O)C2)C1
| false
|
CC1CC(C2CCCC(C)(C)C2)C1
|
O=S1(=O)CC(C2CCC2)CCN1
| 204.295
| 50.5959
| -0.337
| 3
| 2
| 29
| 72.19
|
ONC1=NSC2=C1CNC2C1CO1
|
ONc1nsc2c1CNC2C1CO1
| false
|
CCC1CCC2C1CCC2C1CC1
|
c1nsc2c1CNC2C1CO1
| 199.235
| 46.8439
| 0.4873
| 6
| 3
| 22
| 69.71
|
CC1=C(CS(=O)(=O)NO)NC=C1N
|
Cc1c(N)c[nH]c1CS(=O)(=O)NO
| false
|
CCC(C)(C)CC1CCC(C)C1C
|
c1cc[nH]c1
| 205.239
| 47.4881
| -0.28608
| 4
| 4
| 24
| 108.21
|
CC1ON=CC11C2CC1S(=O)(=O)N2
|
CC1ON=CC12C1CC2S(=O)(=O)N1
| false
|
CC1CCCC12C1CC2C(C)(C)C1
|
O=S1(=O)NC2CC1C21C=NOC1
| 202.235
| 45.7205
| -0.5488
| 4
| 1
| 23
| 67.76
|
C=NN1CCC=C(C=O)S(=O)(=O)C1
|
C=NN1CCC=C(C=O)S(=O)(=O)C1
| true
|
CCC1CCCC(CC)C(C)(C)C1
|
O=S1(=O)C=CCCNC1
| 202.235
| 48.8058
| -0.2372
| 5
| 0
| 23
| 66.81
|
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