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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1OCC(O1)S(=O)(=O)C1CNC1
|
CC1OCC(S(=O)(=O)C2CNC2)O1
| false
|
CC1CCC(C(C)(C)C2CCC2)C1
|
O=S(=O)(C1CNC1)C1COCO1
| 207.251
| 45.8645
| -0.9081
| 5
| 1
| 26
| 64.63
|
CNC1CS(=O)(=O)C1(C=C)C(C)=O
|
C=CC1(C(C)=O)C(NC)CS1(=O)=O
| false
|
CCC1CC(C)(C)C1(CC)C(C)C
|
O=S1(=O)CCC1
| 203.263
| 50.2435
| -0.4834
| 4
| 1
| 26
| 63.24
|
C=C1NC(=O)CCC2=NC=C(O1)S2
|
C=C1NC(=O)CCc2ncc(s2)O1
| false
|
CC1CCC2CCC(CC(C)C1)C2
|
C=C1NC(=O)CCc2ncc(s2)O1
| 196.231
| 48.3457
| 1.0555
| 4
| 1
| 21
| 51.22
|
CC(O)=C1CCNCC2=C1SC=C2
|
CC(O)=C1CCNCc2ccsc21
| false
|
CC(C)C1CCCCC2CCCC21
|
C=C1CCNCc2ccsc21
| 195.287
| 55.8655
| 2.5304
| 3
| 2
| 26
| 32.26
|
OC1(CNC2CCC2S1(=O)=O)C=O
|
O=CC1(O)CNC2CCC2S1(=O)=O
| false
|
CCC1(C)CCC2CCC2C1(C)C
|
O=S1(=O)CCNC2CCC21
| 205.235
| 44.7463
| -1.5771
| 5
| 2
| 24
| 83.47
|
CCOCS(=O)(=O)CNC=CC=O
|
CCOCS(=O)(=O)CNC=CC=O
| true
|
CCCCCCC(C)(C)CCCC
| 207.251
| 48.6195
| -0.3451
| 5
| 1
| 26
| 72.47
|
|
ON1C(=S)NCC=CC(C=C)C1=C
|
C=CC1C=CCNC(=S)N(O)C1=C
| false
|
CCC1CCCCC(C)C(C)C1C
|
C=C1CC=CCNC(=S)N1
| 196.275
| 56.1932
| 1.4378
| 2
| 2
| 25
| 35.5
|
CC(CC=C)(C#N)C1CS(=O)(=O)O1
|
C=CCC(C)(C#N)C1CS(=O)(=O)O1
| false
|
CCCC(C)(CC)C1CC(C)(C)C1
|
O=S1(=O)CCO1
| 201.247
| 47.1938
| 0.82098
| 4
| 0
| 24
| 67.16
|
OC1CC(O)C11CS(=O)(=O)CC1O
|
O=S1(=O)CC(O)C2(C1)C(O)CC2O
| false
|
CC1CC(C)C12CC(C)(C)CC2C
|
O=S1(=O)CCC2(CCC2)C1
| 208.235
| 43.7242
| -2.1124
| 5
| 3
| 25
| 94.83
|
CCC1=NC2=C(NC=C2C(C)O)S1
|
CCc1nc2c(C(C)O)c[nH]c2s1
| false
|
CCC1CC2CCC(C(C)C)C2C1
|
c1cc2ncsc2[nH]1
| 196.275
| 53.9825
| 2.2401
| 3
| 2
| 25
| 48.91
|
CC(O)(C(=C)CN)C1=CNSC1=N
|
C=C(CN)C(C)(O)c1c[nH]sc1=N
| false
|
CCC(C)C(C)(C)C1CCCC1C
|
N=c1cc[nH]s1
| 199.279
| 52.2896
| 0.27807
| 4
| 4
| 26
| 85.89
|
CNC(C)C12CCC(C1O)S2(=O)=O
|
CNC(C)C12CCC(C1O)S2(=O)=O
| true
|
CCC(C)C12CCC(C1C)C2(C)C
|
O=S1(=O)C2CCC1C2
| 205.279
| 49.2013
| -0.7152
| 4
| 2
| 28
| 66.4
|
CCC1CNC2=CC(Cl)=C(C#N)N12
|
CCC1CNc2cc(Cl)c(C#N)n21
| false
|
CCC1CCC2CC(C)C(CC)C12
|
c1cc2n(c1)CCN2
| 195.653
| 51.9747
| 2.38978
| 3
| 1
| 23
| 40.75
|
CC#CC(=C)C1=C(CCO)SN=N1
|
C=C(C#CC)c1nnsc1CCO
| false
|
CCCC(C)C1CCCC1CCC
|
c1csnn1
| 194.259
| 53.1828
| 1.1094
| 4
| 1
| 23
| 46.01
|
CCC(O)CC1=C2CC(N)C2=NS1
|
CCC(O)Cc1snc2c1CC2N
| false
|
CCC(C)CC1CCC2C(C)CC12
|
c1snc2c1CC2
| 198.291
| 52.7482
| 1.0124
| 4
| 2
| 27
| 59.14
|
CCC12OC(C1=O)C1=C(C)SN=C21
|
CCC12OC(C1=O)c1c2nsc1C
| false
|
CCC12CC(C3C(C)CCC31)C2C
|
O=C1C2OC1c1nscc12
| 195.243
| 47.653
| 1.71082
| 4
| 0
| 22
| 39.19
|
C1CC2=C(C3NC13)N1SC=CC1=N2
|
c1cc2nc3c(n2s1)C1NC1CC3
| false
|
C1CC2CC3CCC4CC4C3C2C1
|
c1cc2nc3c(n2s1)C1NC1CC3
| 191.259
| 51.0547
| 1.3549
| 4
| 1
| 22
| 39.24
|
O=S1(=O)NC2C1OC1C=CC2C=C1
|
O=S1(=O)NC2C3C=CC(C=C3)OC21
| false
|
CC1(C)CC2C3CCC(CC3)CC21
|
O=S1(=O)NC2C3C=CC(C=C3)OC21
| 199.231
| 46.2745
| -0.2449
| 3
| 1
| 22
| 55.4
|
CNC1(C)C2=CSN=C2CCC1=O
|
CNC1(C)C(=O)CCc2nscc21
| false
|
CCC1(C)C(C)CCC2CCCC21
|
O=C1CCc2nscc2C1
| 196.275
| 51.8537
| 1.093
| 4
| 1
| 25
| 41.99
|
O=S1(=O)CC2(CCCCNN=C2)N1
|
O=S1(=O)CC2(C=NNCCCC2)N1
| false
|
CC1(C)CC2(CCCCCCC2)C1
|
O=S1(=O)CC2(C=NNCCCC2)N1
| 203.267
| 49.9992
| -0.5825
| 4
| 2
| 26
| 70.56
|
C1CC2(C3NC=NC23)C2=NSN=C12
|
C1=NC2C(N1)C21CCc2nsnc21
| false
|
C1CC2CCC3(C2C1)C1CCCC13
|
C1=NC2C(N1)C21CCc2nsnc21
| 192.247
| 49.1117
| 0.1044
| 5
| 1
| 21
| 50.17
|
CNN=C1OS(=O)(=O)OC1=C(C)N
|
CNN=C1OS(=O)(=O)OC1=C(C)N
| true
|
CCCC1CC(C)(C)CC1C(C)C
|
C=C1OS(=O)(=O)OC1=N
| 207.211
| 44.4719
| -0.9989
| 7
| 2
| 22
| 103.01
|
CC1NC(=S)N2NC3CC12CC3=O
|
CC1NC(=S)N2NC3CC12CC3=O
| true
|
CC1CC23CC1CC2C(C)CC3C
|
O=C1CC23CNC(=S)N2NC1C3
| 197.263
| 50.9304
| -0.4465
| 3
| 2
| 24
| 44.37
|
CC1=C(N=C2N=C(SN12)C#C)C#C
|
C#Cc1nc2nc(C#C)c(C)n2s1
| false
|
CCC1CC2CC(CC)C(C)C2C1
|
c1cn2scnc2n1
| 187.227
| 51.471
| 1.06182
| 4
| 0
| 18
| 30.19
|
CCOC1CC(C1)C1=NNC(=O)S1
|
CCOC1CC(c2n[nH]c(=O)s2)C1
| false
|
CCCC1CC(C2CCC(C)C2)C1
|
O=c1[nH]nc(C2CCC2)s1
| 200.263
| 50.1237
| 1.1139
| 4
| 1
| 25
| 54.98
|
CN1CCC1C1NS(=O)(=O)C1C=O
|
CN1CCC1C1NS(=O)(=O)C1C=O
| true
|
CCC1C(C2CCC2C)CC1(C)C
|
O=S1(=O)CC(C2CCN2)N1
| 204.251
| 46.7305
| -1.4404
| 4
| 1
| 25
| 66.48
|
CC1C(N)C11NNC(=S)N(O)C=C1
|
CC1C(N)C12C=CN(O)C(=S)NN2
| false
|
CC1CCC2(CCC1C)C(C)C2C
|
S=C1NC=CC2(CC2)NN1
| 200.267
| 51.5053
| -0.7002
| 4
| 4
| 25
| 73.55
|
CONC=C(N)C1=C(SN=C1)C#N
|
CONC=C(N)c1cnsc1C#N
| false
|
CCCCC(C)C1CCCC1CC
|
c1cnsc1
| 196.235
| 49.1381
| 0.42288
| 6
| 2
| 21
| 83.96
|
ClC1=C2C=CC(NN=C)=CN2N=C1
|
C=NNc1ccc2c(Cl)cnn2c1
| false
|
CCCC1CCC2C(C)CCC2C1
|
c1ccn2nccc2c1
| 194.625
| 53.3737
| 2.0152
| 4
| 1
| 20
| 41.69
|
O=S1(=O)CC2OC3=CON=C3C2C1
|
O=S1(=O)CC2Oc3conc3C2C1
| false
|
CC1(C)CC2CC3CCCC3C2C1
|
O=S1(=O)CC2Oc3conc3C2C1
| 201.203
| 42.3138
| -0.0524
| 5
| 0
| 20
| 69.4
|
C=C1C=CNS(=O)(=O)C(=N)N2CC12
|
C=C1C=CNS(=O)(=O)C(=N)N2CC12
| true
|
CC1CCCC(C)(C)C(C)C2CC12
|
C=C1C=CNS(=O)(=O)C(=N)N2CC12
| 199.235
| 48.5562
| -0.39173
| 3
| 2
| 22
| 73.03
|
CNC1=NSN=C1C(OC)=C(C)C
|
CNc1nsnc1C(OC)=C(C)C
| false
|
CCC1CCCC1C(CC)C(C)C
|
c1cnsn1
| 199.279
| 54.7327
| 1.9771
| 5
| 1
| 26
| 47.04
|
C=CCC(=O)OCC1=NC(=O)NS1
|
C=CCC(=O)OCc1nc(=O)[nH]s1
| false
|
CCCC(C)CCC1CCC(C)C1
|
O=c1ncs[nH]1
| 200.219
| 47.3447
| 0.4507
| 5
| 1
| 21
| 72.05
|
CCC=C1C2=C(OC1(C)C)SC=N2
|
CCC=C1c2ncsc2OC1(C)C
| false
|
CCCC1C2CCCC2CC1(C)C
|
C=C1COc2scnc21
| 195.287
| 55.089
| 3.1075
| 3
| 0
| 26
| 22.12
|
C=NN=C1SN2C3CCC(C3)C2=C1
|
C=NN=c1cc2n(s1)C1CCC2C1
| false
|
CCCC1CC2C3CCC(C3)C2C1
|
N=c1cc2n(s1)C1CCC2C1
| 193.275
| 53.05
| 1.8881
| 4
| 0
| 24
| 29.65
|
CC1C2NC(=S)N(C)C1CC2C=C
|
C=CC1CC2C(C)C1NC(=S)N2C
| false
|
CCC1CC2C(C)C(C)CC1C2C
|
S=C1NC2CCC(C2)N1
| 196.319
| 58.5407
| 1.3855
| 1
| 1
| 29
| 15.27
|
OCCC1=C2ONC(=N)CC2=NS1
|
N=C1Cc2nsc(CCO)c2ON1
| false
|
CCCC1CCC2CC(C)CCC12
|
N=C1Cc2nscc2ON1
| 199.235
| 48.0982
| 0.09467
| 5
| 3
| 22
| 78.23
|
CN1C(=NO)C(NS1(=O)=O)=CCO
|
CN1C(=NO)C(=CCO)NS1(=O)=O
| false
|
CCCC1CC(C)(C)C(C)C1CC
|
C=C1NS(=O)(=O)NC1=N
| 207.211
| 44.2088
| -1.5699
| 5
| 3
| 22
| 102.23
|
CC1(C)OCS(=O)(=O)NCCC1=C
|
C=C1CCNS(=O)(=O)COC1(C)C
| false
|
CC1CCCC(C)(C)CCC1(C)C
|
C=C1CCNS(=O)(=O)COC1
| 205.279
| 50.7105
| 0.6184
| 3
| 1
| 28
| 55.4
|
OC1=C(Cl)C2=NN3CC3C(=C)N2O1
|
C=C1C2CN2N=C2C(Cl)=C(O)ON12
| false
|
CC1CC2C(C)C3CC3CC2C1C
|
C=C1C2CN2N=C2C=CON12
| 199.597
| 45.5008
| 0.7245
| 5
| 1
| 19
| 48.07
|
CC=CC(C)(N)C1=C(N)OC(=O)S1
|
CC=CC(C)(N)c1sc(=O)oc1N
| false
|
CCCC(C)(C)C1CC(C)CC1C
|
O=c1occs1
| 200.263
| 53.6208
| 1.0335
| 5
| 2
| 25
| 82.25
|
C=C1C=COCC(CC=O)S1(=O)=O
|
C=C1C=COCC(CC=O)S1(=O)=O
| true
|
CCCC1CCCCC(C)C1(C)C
|
C=C1C=COCCS1(=O)=O
| 202.231
| 47.6208
| 0.4164
| 4
| 0
| 23
| 60.44
|
CCC1=NSC2=NC3=C(C=NS3)N12
|
CCc1nsc2nc3sncc3n12
| false
|
CCC1CCC2CC3CCCC3C12
|
c1nsc2nc3sncn3c12
| 210.287
| 53.42
| 1.9629
| 6
| 0
| 19
| 43.08
|
NS(=O)(=O)C1C2C(O)C3C2C=CC13
|
NS(=O)(=O)C1C2C=CC3C2C(O)C31
| false
|
CC1C2C3CCC2C(C(C)(C)C)C13
|
C1=CC2C3CC1C2C3
| 201.247
| 46.002
| -0.9338
| 3
| 2
| 24
| 80.39
|
COC1=C(SN=C1N(C)C)N(C)C
|
COc1c(N(C)C)nsc1N(C)C
| false
|
CCC1C(C(C)C)CCC1C(C)C
|
c1cnsc1
| 201.295
| 57.32
| 1.2837
| 5
| 0
| 28
| 28.6
|
COC1=C(O)NC=C1C1=CSN=C1
|
COc1c(-c2cnsc2)c[nH]c1O
| false
|
CCC1C(C)CCC1C1CCCC1
|
c1cc(-c2cnsc2)c[nH]1
| 196.231
| 50.1175
| 1.8524
| 4
| 2
| 21
| 58.14
|
CC(C)S(=O)(=O)N1NCCCC1=N
|
CC(C)S(=O)(=O)N1NCCCC1=N
| true
|
CC1CCCCC1C(C)(C)C(C)C
|
N=C1CCCNN1
| 205.283
| 50.8582
| 0.30227
| 4
| 2
| 28
| 73.26
|
CCNS(=O)(=O)C(O)CC1(N)CC1
|
CCNS(=O)(=O)C(O)CC1(N)CC1
| true
|
CCCC(C)(C)C(C)CC1(C)CC1
|
C1CC1
| 208.283
| 49.3727
| -0.8745
| 4
| 3
| 29
| 92.42
|
OC1CC2(CC=CCS2(=O)=O)C1=O
|
O=C1C(O)CC12CC=CCS2(=O)=O
| false
|
CC1CC2(CCCCC2(C)C)C1C
|
O=C1CCC12CC=CCS2(=O)=O
| 202.231
| 45.9056
| -0.5664
| 4
| 1
| 23
| 71.44
|
O=S1(=O)CCOCCCN1CC#C
|
C#CCN1CCCOCCS1(=O)=O
| false
|
CCCC1CCCCCCC1(C)C
|
O=S1(=O)CCOCCCN1
| 203.263
| 49.6288
| -0.3283
| 3
| 0
| 26
| 46.61
|
CC1NN=C(C)S(=O)(=O)NC11CC1
|
CC1=NNC(C)C2(CC2)NS1(=O)=O
| false
|
CC1CCC(C)C2(CC2)CC1(C)C
|
O=S1(=O)C=NNCC2(CC2)N1
| 203.267
| 49.7272
| -0.2365
| 4
| 2
| 26
| 70.56
|
NC1=C(CO)N2CC(C=O)N=C2S1
|
NC1=C(CO)N2CC(C=O)N=C2S1
| true
|
CCC1CC2CC(C)C(CC)C2C1
|
C1=CN2CCN=C2S1
| 199.235
| 49.8832
| -0.9076
| 6
| 2
| 22
| 78.92
|
CC(=C)C1=NN2SC(=O)C(C)=C2C1
|
C=C(C)C1=Nn2sc(=O)c(C)c2C1
| false
|
CC(C)C1CC2CC(C)C(C)C2C1
|
O=c1cc2n(s1)N=CC2
| 194.259
| 54.667
| 1.55452
| 4
| 0
| 23
| 34.36
|
CC12CC(C)(ON=C)S(=O)(=O)C1N2
|
C=NOC1(C)CC2(C)NC2S1(=O)=O
| false
|
CCCC1(C)CC2(C)CC2C1(C)C
|
O=S1(=O)CCC2NC21
| 204.251
| 47.9045
| -0.1587
| 5
| 1
| 25
| 77.67
|
OC1=C2SC(=C1C1CCC21)[N+]([O-])=O
|
O=[N+]([O-])c1sc2c(O)c1C1CCC21
| false
|
CC(C)C1CC2C(C)C1C1CCC21
|
c1sc2cc1C1CCC21
| 197.215
| 47.3542
| 2.3365
| 4
| 1
| 20
| 63.37
|
CC(C(C)(O)C#C)S(=O)(=O)NN=C
|
C#CC(C)(O)C(C)S(=O)(=O)NN=C
| false
|
CCCC(C)(C)C(C)C(C)(C)CC
| 204.251
| 50.5233
| -0.7059
| 4
| 2
| 25
| 78.76
|
|
COC1C(CO)C1C1=NNC(=O)S1
|
COC1C(CO)C1c1n[nH]c(=O)s1
| false
|
CCC1C(CC)C1C1CCC(C)C1
|
O=c1[nH]nc(C2CC2)s1
| 202.235
| 46.8485
| -0.4479
| 5
| 2
| 23
| 75.21
|
CC1(C)NC(=S)NCCC2COC12
|
CC1(C)NC(=S)NCCC2COC21
| false
|
CC1CCCC2CCC2C(C)(C)C1
|
S=C1NCCC2COC2CN1
| 200.307
| 55.6624
| 0.6478
| 2
| 2
| 29
| 33.29
|
CCC1=NS(=O)(=O)C(=N1)N1CC1C
|
CCC1=NS(=O)(=O)C(N2CC2C)=N1
| false
|
CCC1CC(C2CC2C)C(C)(C)C1
|
O=S1(=O)N=CN=C1N1CC1
| 201.251
| 50.2488
| 0.1984
| 4
| 0
| 24
| 61.87
|
CC1=CSC2=C1N1CCC2C1C=C
|
C=CC1C2CCN1c1c(C)csc12
| false
|
CCC1C2CCC1C1C(C)CCC21
|
c1cc2c(s1)C1CCN2C1
| 191.299
| 57.745
| 2.91842
| 2
| 0
| 26
| 3.24
|
CC(C)C(C)(N)C1=C(CN)N=CS1
|
CC(C)C(C)(N)c1scnc1CN
| false
|
CCC1CCCC1C(C)(C)C(C)C
|
c1cscn1
| 199.323
| 56.3828
| 1.4317
| 4
| 2
| 30
| 64.93
|
CC(CN)=C(C)C#CCS(O)(=O)=O
|
CC(C#CCS(=O)(=O)O)=C(C)CN
| false
|
CCC(C)C(C)CCCC(C)(C)C
| 203.263
| 51.62
| 0.1727
| 3
| 2
| 26
| 80.39
|
|
CC(NS(C)(=O)=O)C(=C)OCC=C
|
C=CCOC(=C)C(C)NS(C)(=O)=O
| false
|
CCCCC(C)C(C)CC(C)(C)C
| 205.279
| 52.7305
| 0.6404
| 3
| 1
| 28
| 55.4
|
|
CNC(=S)N(O)CCC(O)C1CO1
|
CNC(=S)N(O)CCC(O)C1CO1
| true
|
CCC(C)C(C)CCC(C)C1CC1
|
C1CO1
| 206.267
| 50.514
| -0.6683
| 4
| 3
| 27
| 68.26
|
O=S1(=O)C2OC1(CC1CCC1)C=C2
|
O=S1(=O)C2C=CC1(CC1CCC1)O2
| false
|
CC1(C)C2CCC1(CC1CCC1)C2
|
O=S1(=O)C2C=CC1(CC1CCC1)O2
| 200.259
| 47.6218
| 1.2138
| 3
| 0
| 25
| 43.37
|
CCN1CC1(C)C(=CN)S(O)(=O)=O
|
CCN1CC1(C)C(=CN)S(=O)(=O)O
| false
|
CCC1CC1(C)C(CC)C(C)(C)C
|
C1CN1
| 206.267
| 49.471
| -0.2315
| 4
| 2
| 27
| 83.4
|
CC1(CC1C1CN1)C=NNC(N)=S
|
CC1(C=NNC(N)=S)CC1C1CN1
| false
|
CC(C)CCCC1(C)CC1C1CC1
|
C1CC1C1CN1
| 198.295
| 56.4178
| -0.1966
| 3
| 3
| 27
| 72.35
|
CCC1N(O)S(=O)(=O)C2=C1C=CS2
|
CCC1c2ccsc2S(=O)(=O)N1O
| false
|
CCC1C2CCCC2C(C)(C)C1C
|
O=S1(=O)NCc2ccsc21
| 219.287
| 48.1623
| 1.5927
| 4
| 1
| 22
| 57.61
|
OC1C2OCC(CCS2(=O)=O)C1=C
|
C=C1C2CCS(=O)(=O)C(OC2)C1O
| false
|
CC1C2CCC(C1C)C(C)(C)CC2
|
C=C1CC2OCC1CCS2(=O)=O
| 204.247
| 46.7806
| -0.3055
| 4
| 1
| 25
| 63.6
|
NCC1CCC2C(N1)C1=NSC=C21
|
NCC1CCC2c3csnc3C2N1
| false
|
CCC1CCC2C3CCCC3C2C1
|
c1snc2c1C1CCCNC21
| 195.291
| 52.8081
| 0.9921
| 4
| 2
| 26
| 50.94
|
CC1CNCC(CS(=O)(=O)C1)C#N
|
CC1CNCC(C#N)CS(=O)(=O)C1
| false
|
CCC1CCCC(C)CC(C)(C)C1
|
O=S1(=O)CCCNCCC1
| 202.279
| 49.7905
| -0.21972
| 4
| 1
| 27
| 69.96
|
COC1=C(N)N=C(OC2COC2)S1
|
COc1sc(OC2COC2)nc1N
| false
|
CCC1CC(CC2CCC2)CC1C
|
c1csc(OC2COC2)n1
| 202.235
| 48.3134
| 0.5115
| 6
| 1
| 23
| 66.6
|
CC1(C)NC=C(NC(N)=S)S1(=O)=O
|
CC1(C)NC=C(NC(N)=S)S1(=O)=O
| true
|
CC(C)CC1CCC(C)(C)C1(C)C
|
O=S1(=O)C=CNC1
| 221.307
| 54.1386
| -0.6274
| 4
| 3
| 24
| 84.22
|
COC1(CS(=O)(=O)CNC1C)C#N
|
COC1(C#N)CS(=O)(=O)CNC1C
| false
|
CCC1(CC)CC(C)(C)CCC1C
|
O=S1(=O)CCCNC1
| 204.251
| 46.6045
| -0.74082
| 5
| 1
| 25
| 79.19
|
CC(CC=O)N1CS(=O)(=O)C1C=C
|
C=CC1N(C(C)CC=O)CS1(=O)=O
| false
|
CCCC(C)C1CC(C)(C)C1CC
|
O=S1(=O)CNC1
| 203.263
| 49.7538
| 0.1639
| 4
| 0
| 26
| 54.45
|
CCC(CO)(C(C)C)S(=O)(=O)NC
|
CCC(CO)(C(C)C)S(=O)(=O)NC
| true
|
CCC(C)(C)C(CC)(CC)C(C)C
| 209.311
| 52.9253
| 0.3327
| 3
| 2
| 32
| 66.4
|
|
O=S1(=O)C=CC23CCC4C(C24)C1C3
|
O=S1(=O)C=CC23CCC4C(C42)C1C3
| false
|
CC1(C)CCC23CCC4C(C1C2)C43
|
O=S1(=O)C=CC23CCC4C(C42)C1C3
| 196.271
| 48.6018
| 1.3432
| 2
| 0
| 25
| 34.14
|
CC1=C2C(CC3=C2SC=C3)C=CO1
|
CC1=C2c3sccc3CC2C=CO1
| false
|
CC1CCCC2CC3CCCC3C12
|
C1=CC2Cc3ccsc3C2=CO1
| 190.267
| 54.332
| 3.1953
| 2
| 0
| 23
| 9.23
|
CC1(O)CC(C#C)C(=CN)S1(=O)=O
|
C#CC1CC(C)(O)S(=O)(=O)C1=CN
| false
|
CCC1CC(C)(C)C(C)(C)C1CC
|
C=C1CCCS1(=O)=O
| 201.247
| 48.754
| -0.4371
| 4
| 2
| 24
| 80.39
|
CN1C2CN3C(CO)C3C2S1(=O)=O
|
CN1C2CN3C(CO)C3C2S1(=O)=O
| true
|
CCC1C2CC3C(C)C(C)(C)C3C12
|
O=S1(=O)NC2CN3CC3C21
| 204.251
| 45.6266
| -1.9425
| 4
| 1
| 25
| 60.62
|
CC(O)C1=C(N)C2=C(CCC2N)S1
|
CC(O)c1sc2c(c1N)C(N)CC2
| false
|
CC(C)C1CC2CCC(C)C2C1C
|
c1cc2c(s1)CCC2
| 198.291
| 54.6146
| 1.3296
| 4
| 3
| 27
| 72.27
|
CC(C1=NN=CO1)S(=O)(=O)C=NO
|
CC(c1nnco1)S(=O)(=O)C=NO
| false
|
CCCC(C)(C)C(C)C1CCCC1
|
c1nnco1
| 205.195
| 41.9113
| -0.0371
| 7
| 1
| 20
| 105.65
|
N=C1SC(=C2CCN12)C1=COC=C1
|
N=c1sc(-c2ccoc2)c2n1CC2
| false
|
CC1CC(C2CCCC2)C2CCC12
|
N=c1sc(-c2ccoc2)c2n1CC2
| 192.243
| 49.5697
| 1.84517
| 4
| 1
| 21
| 41.92
|
CC=C(C)N(O)C(=N)C1=NSC=C1
|
CC=C(C)N(O)C(=N)c1ccsn1
| false
|
CCC(C)C(C)C(C)C1CCCC1
|
c1cnsc1
| 197.263
| 51.9992
| 2.08337
| 4
| 2
| 24
| 60.21
|
CC1C2CN2CS(=O)(=O)OCC1O
|
CC1C(O)COS(=O)(=O)CN2CC12
| false
|
CC1CCC(C)(C)CC2CC2C1C
|
O=S1(=O)CN2CC2CCCO1
| 207.251
| 45.4036
| -1.0149
| 5
| 1
| 26
| 66.61
|
NS(=O)(=O)C1COC2=C(C1)NC=C2
|
NS(=O)(=O)C1COc2cc[nH]c2C1
| false
|
CC(C)(C)C1CCC2CCCC2C1
|
c1cc2c([nH]1)CCCO2
| 202.235
| 46.8869
| -0.3933
| 3
| 2
| 23
| 85.18
|
CN1C2C1S(=O)(=O)C=C2C#CC=C
|
C=CC#CC1=CS(=O)(=O)C2C1N2C
| false
|
CCCCC1CC(C)(C)C2C(C)C12
|
O=S1(=O)C=CC2NC21
| 195.243
| 50.3148
| 0.1282
| 3
| 0
| 22
| 37.15
|
NC(=O)C1=CSC2=C1NC=C2NO
|
NC(=O)c1csc2c(NO)c[nH]c12
| false
|
CCC1CCC2C(C(C)C)CCC12
|
c1cc2sccc2[nH]1
| 197.219
| 50.1028
| 1.1294
| 4
| 4
| 20
| 91.14
|
ON=C1C(CN2SC(=O)C=C12)C#N
|
N#CC1Cn2sc(=O)cc2C1=NO
| false
|
CCC1CC2CC(C)CC2C1CC
|
N=C1CCn2sc(=O)cc21
| 195.203
| 46.0055
| 0.24148
| 6
| 1
| 18
| 78.38
|
CC(CCC1CO1)C1=NC(N)=NS1
|
CC(CCC1CO1)c1nc(N)ns1
| false
|
CC1CCC(C(C)CCC2CC2)C1
|
c1nsc(CCCC2CO2)n1
| 199.279
| 51.7104
| 1.4028
| 5
| 1
| 26
| 64.33
|
CC1=C2N(C=C)C(=O)CNC2=NS1
|
C=CN1C(=O)CNc2nsc(C)c21
| false
|
CCC1C(C)CCC2CCC(C)C21
|
O=C1CNc2nscc2N1
| 195.247
| 53.0237
| 1.35352
| 4
| 1
| 22
| 45.23
|
ClC1=CN2C(=O)OC=NC2=CC1=O
|
O=c1cc2ncoc(=O)n2cc1Cl
| false
|
CC1CC2CCCC(C)C2CC1C
|
O=c1ccn2c(=O)ocnc2c1
| 198.565
| 45.008
| 0.3011
| 5
| 0
| 16
| 64.58
|
CC12C3NS(=O)(=O)C1C(CO)OC23
|
CC12C3NS(=O)(=O)C1C(CO)OC32
| false
|
CCC1CC2C3CC(C)(C)C1C23C
|
O=S1(=O)NC2C3OCC1C23
| 205.235
| 43.4853
| -1.5638
| 4
| 2
| 24
| 75.63
|
COCCN1C=C(Cl)C2=C1OCC2
|
COCCn1cc(Cl)c2c1OCC2
| false
|
CCCCC1CC(C)C2CCCC12
|
c1cc2c([nH]1)OCC2
| 201.653
| 50.517
| 1.7228
| 3
| 0
| 25
| 23.39
|
CC(CC1CN1C(=S)NO)=CCN
|
CC(=CCN)CC1CN1C(=S)NO
| false
|
CCCC(C)CC1CC1C(C)CC
|
C1CN1
| 201.295
| 55.4426
| 0.2294
| 3
| 3
| 28
| 61.29
|
CCCC(C)=C1COC2=NSC=C12
|
CCCC(C)=C1COc2nscc21
| false
|
CCCC(C)C1CCC2CCCC21
|
C=C1COc2nscc21
| 195.287
| 55.111
| 3.1091
| 3
| 0
| 26
| 22.12
|
CC1=CC2C(=C)C=CC(O1)S2(=O)=O
|
C=C1C=CC2OC(C)=CC1S2(=O)=O
| false
|
CC1CC2CCC(C)C(C1)C2(C)C
|
C=C1C=CC2OC=CC1S2(=O)=O
| 198.243
| 49.6178
| 1.1559
| 3
| 0
| 23
| 43.37
|
CN1C(=C)NC2=C(C(O)=CS2)C1=O
|
C=C1Nc2scc(O)c2C(=O)N1C
| false
|
CC1CC2CCC(C)C2C(C)C1C
|
C=C1NC(=O)c2ccsc2N1
| 196.231
| 50.84
| 1.4224
| 4
| 2
| 21
| 52.57
|
S=C1NCC2C(CC3CNN=C3)N12
|
S=C1NCC2C(CC3C=NNC3)N12
| false
|
CC1CCC2C(CC3CCCC3)C12
|
S=C1NCC2C(CC3C=NNC3)N12
| 196.279
| 54.6174
| -0.4774
| 3
| 2
| 25
| 39.43
|
NCCN1CCOC2=NSC(N)=C12
|
NCCN1CCOc2nsc(N)c21
| false
|
CCCC1CCCC2CCC(C)C12
|
c1snc2c1NCCO2
| 200.267
| 53.2888
| -0.1172
| 6
| 2
| 25
| 77.4
|
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