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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1C(CC#C)NS1(=O)=O
|
C#CCC1NS(=O)(=O)C1N
| false
|
CCCC1CC(C)(C)C1C
|
O=S1(=O)CCN1
| 160.198
| 37.2689
| -1.4039
| 3
| 2
| 18
| 72.19
|
O=S1(=O)OCCCCC=C1
|
O=S1(=O)C=CCCCCO1
| false
|
CC1(C)CCCCCCC1
|
O=S1(=O)C=CCCCCO1
| 162.21
| 37.8628
| 1.0304
| 3
| 0
| 20
| 43.37
|
NS(=O)(=O)C=C(CO)C=C
|
C=CC(=CS(N)(=O)=O)CO
| false
|
CCC(CC)CC(C)(C)C
| 163.198
| 38.473
| -0.6629
| 3
| 2
| 19
| 80.39
|
|
C=CC(=C)S(=O)(=O)NC=O
|
C=CC(=C)S(=O)(=O)NC=O
| true
|
CCCC(C)(C)C(C)CC
| 161.182
| 37.4565
| -0.2381
| 3
| 1
| 17
| 63.24
|
|
NC1=CC2=C(OCC2O)S1
|
Nc1cc2c(s1)OCC2O
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c(s1)OCC2
| 157.194
| 39.1862
| 0.7561
| 4
| 2
| 17
| 55.48
|
CC1C2C1S(=O)(=O)C=C2N
|
CC1C2C(N)=CS(=O)(=O)C12
| false
|
CC1CC(C)(C)C2C(C)C12
|
O=S1(=O)C=CC2CC21
| 159.21
| 37.6322
| -0.1506
| 3
| 1
| 19
| 60.16
|
COS(=O)(=O)CCCC=O
|
COS(=O)(=O)CCCC=O
| true
|
CCCCCC(C)(C)CC
| 166.198
| 36.0938
| -0.0583
| 4
| 0
| 20
| 60.44
|
|
OCC1C(=C)COS1(=O)=O
|
C=C1COS(=O)(=O)C1CO
| false
|
CCC1C(C)CCC1(C)C
|
C=C1COS(=O)(=O)C1
| 164.182
| 34.8856
| -0.7365
| 4
| 1
| 18
| 63.6
|
NC1C2CNC(=S)NCC12
|
NC1C2CNC(=S)NCC12
| true
|
CC1CCC2C(C)C2CC1
|
S=C1NCC2CC2CN1
| 157.242
| 43.5588
| -0.9626
| 2
| 3
| 21
| 50.08
|
CC(O)C1=C(C)SN=C1N
|
Cc1snc(N)c1C(C)O
| false
|
CC(C)C1C(C)CCC1C
|
c1cnsc1
| 158.226
| 41.8972
| 1.08702
| 4
| 2
| 20
| 59.14
|
CN1C=CC2=C1SC(N)=N2
|
Cn1ccc2nc(N)sc21
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2ncsc2[nH]1
| 153.21
| 43.0034
| 1.217
| 4
| 1
| 17
| 43.84
|
CS(=O)(=O)C(CC=O)C=C
|
C=CC(CC=O)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 162.21
| 39.5098
| 0.1746
| 3
| 0
| 20
| 51.21
|
|
CC1(C)CN1C1=CC=NS1
|
CC1(C)CN1c1ccns1
| false
|
CC1(C)CC1C1CCCC1
|
c1cc(N2CC2)sn1
| 154.238
| 43.539
| 1.7417
| 3
| 0
| 20
| 15.9
|
CNC(C)C1=CNC(=N)S1
|
CNC(C)c1c[nH]c(=N)s1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1[nH]ccs1
| 157.242
| 41.9991
| 0.83607
| 3
| 3
| 21
| 51.67
|
COC1=C(N)SC=C1C#N
|
COc1c(C#N)csc1N
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 154.194
| 39.9984
| 1.21058
| 4
| 1
| 16
| 59.04
|
CC1=C(ONC=N)C=CS1
|
Cc1sccc1ONC=N
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 156.21
| 41.6034
| 1.54699
| 3
| 2
| 18
| 45.11
|
NCCCNC1=CSC=N1
|
NCCCNc1cscn1
| false
|
CCCCCC1CCCC1
|
c1cscn1
| 157.242
| 44.2751
| 0.9038
| 4
| 2
| 21
| 50.94
|
CC(C)ON(C)C(=S)NN
|
CC(C)ON(C)C(=S)NN
| true
|
CCC(C)C(C)CC(C)C
| 163.246
| 43.9051
| 0.0064
| 3
| 2
| 23
| 50.52
|
|
CC12CC1CNS(=O)(=O)C2
|
CC12CC1CNS(=O)(=O)C2
| true
|
CC1(C)CCC2CC2(C)C1
|
O=S1(=O)CC2CC2CN1
| 161.226
| 38.0035
| -0.0544
| 2
| 1
| 21
| 46.17
|
CC(=O)CNCS(C)(=O)=O
|
CC(=O)CNCS(C)(=O)=O
| true
|
CC(C)CCCC(C)(C)C
| 165.214
| 38.3945
| -0.8329
| 4
| 1
| 21
| 63.24
|
|
COC(C)S(=O)(=O)CC=O
|
COC(C)S(=O)(=O)CC=O
| true
|
CCCC(C)(C)C(C)CC
| 166.198
| 36.3218
| -0.4075
| 4
| 0
| 20
| 60.44
|
|
CC1=CN(N)C(=N)C=C1Cl
|
Cc1cn(N)c(=N)cc1Cl
| false
|
CC1CC(C)C(C)CC1C
|
N=c1cccc[nH]1
| 157.604
| 40.1841
| 0.64319
| 3
| 2
| 18
| 54.8
|
O=C1C2(CC2)C=CS1(=O)=O
|
O=C1C2(C=CS1(=O)=O)CC2
| false
|
CC1C(C)(C)CCC12CC2
|
O=C1C2(C=CS1(=O)=O)CC2
| 158.178
| 34.7338
| 0.2353
| 3
| 0
| 16
| 51.21
|
NCCC1OC2=NSN=C12
|
NCCC1Oc2nsnc21
| false
|
CCCC1CC2CCCC12
|
C1Oc2nsnc21
| 157.198
| 36.9494
| 0.3204
| 5
| 1
| 17
| 61.03
|
CC1=CN(NC=N)C=C1Cl
|
Cc1cn(NC=N)cc1Cl
| false
|
CCCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 157.604
| 42.3234
| 1.60049
| 2
| 2
| 18
| 40.81
|
NC(=S)N1CC2CC(C2)C1
|
NC(=S)N1CC2CC(C2)C1
| true
|
CC(C)C1CC2CC(C2)C1
|
C1NCC2CC1C2
| 156.254
| 44.5724
| 0.5718
| 1
| 1
| 22
| 29.26
|
CCC1=NC(CNC)=CS1
|
CCc1nc(CNC)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 156.254
| 44.2557
| 1.4249
| 3
| 1
| 22
| 24.92
|
CCCC1=NC(=N)SN1C
|
CCCc1nc(=N)sn1C
| false
|
CCCC1CC(C)CC1C
|
N=c1nc[nH]s1
| 157.242
| 40.9347
| 0.91357
| 4
| 1
| 21
| 41.67
|
NS(=O)(=O)C=C(C#C)C#C
|
C#CC(C#C)=CS(N)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 155.178
| 38.8562
| -0.5748
| 2
| 1
| 15
| 60.16
|
|
O=S1(=O)C2CC3CC2CC13
|
O=S1(=O)C2CC3CC2CC31
| false
|
CC1(C)C2CC3CC2CC31
|
O=S1(=O)C2CC3CC2CC31
| 158.222
| 37.3268
| 0.5819
| 2
| 0
| 20
| 34.14
|
CCS(=O)(=O)NC=CC=C
|
C=CC=CNS(=O)(=O)CC
| false
|
CCCCCC(C)(C)CC
| 161.226
| 41.9335
| 0.6254
| 2
| 1
| 21
| 46.17
|
|
CCOS(=O)(=O)C#CC#C
|
C#CC#CS(=O)(=O)OCC
| false
|
CCCCC(C)(C)CCC
| 158.178
| 37.1548
| -0.0532
| 3
| 0
| 16
| 43.37
|
|
COC(CNC(N)=S)C=C
|
C=CC(CNC(N)=S)OC
| false
|
CCC(CC)CCC(C)C
| 160.242
| 45.7821
| 0.0206
| 2
| 2
| 22
| 47.28
|
|
CC1=C(O)C2=C(OCC2)S1
|
Cc1sc2c(c1O)CCO2
| false
|
CC1CC2CCCC2C1C
|
c1cc2c(s1)OCC2
| 156.206
| 39.9198
| 1.69702
| 3
| 1
| 18
| 29.46
|
CCC1=C2OCC2=C(N)S1
|
CCc1sc(N)c2c1OC2
| false
|
CCC1CC(C)C2CCC12
|
c1scc2c1CO2
| 155.222
| 42.4414
| 1.7851
| 3
| 1
| 19
| 35.25
|
CC(O)(CN)C1=CSC=C1
|
CC(O)(CN)c1ccsc1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccsc1
| 157.238
| 42.9442
| 0.9143
| 3
| 2
| 21
| 46.25
|
CCN1SC2=NOCC2=N1
|
CCN1N=C2CON=C2S1
| false
|
CCC1CC2CCCC2C1
|
C1ON=C2SNN=C12
| 157.198
| 40.793
| 0.6698
| 5
| 0
| 17
| 37.19
|
NC=C1OC2CC2S1(=O)=O
|
NC=C1OC2CC2S1(=O)=O
| true
|
CCC1CC2CC2C1(C)C
|
C=C1OC2CC2S1(=O)=O
| 161.182
| 34.4682
| -0.6701
| 4
| 1
| 17
| 69.39
|
CCC1=NSC=C1C=CC
|
CC=Cc1csnc1CC
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 153.25
| 46.2
| 2.7386
| 2
| 0
| 21
| 12.89
|
COC1=CC(=N)C(Cl)=CN1
|
COc1cc(=N)c(Cl)c[nH]1
| false
|
CCC1CCC(C)C(C)C1
|
N=c1cc[nH]cc1
| 158.588
| 38.2094
| 1.15617
| 2
| 2
| 17
| 48.87
|
CON1SC=C2N=CN=C12
|
COn1scc2ncnc1-2
| false
|
CCC1CCC2CCCC12
|
c1nc2cs[nH]c-2n1
| 155.182
| 37.025
| 0.5028
| 5
| 0
| 15
| 39.94
|
CC1=CSC(O)=C1NC=N
|
Cc1csc(O)c1NC=N
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 156.21
| 43.1272
| 1.78109
| 3
| 3
| 18
| 56.11
|
CN=C1C=C(N)SN1C=O
|
CN=c1cc(N)sn1C=O
| false
|
CCC1CC(C)CC1CC
|
N=c1ccs[nH]1
| 157.198
| 40.3569
| -0.2994
| 5
| 1
| 17
| 60.38
|
CC=C1CNC2=CSN=C12
|
CC=C1CNc2csnc21
| false
|
CCC1CCC2CCCC12
|
C=C1CNc2csnc21
| 152.222
| 44.2547
| 1.9719
| 3
| 1
| 18
| 24.92
|
COS(=O)(=O)C1(N)CC1C
|
COS(=O)(=O)C1(N)CC1C
| true
|
CCC(C)(C)C1(C)CC1C
|
C1CC1
| 165.214
| 36.6282
| -0.3426
| 4
| 1
| 21
| 69.39
|
CC(C)C1CCOS1(=O)=O
|
CC(C)C1CCOS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CCCO1
| 164.226
| 38.1148
| 0.7611
| 3
| 0
| 22
| 43.37
|
CN1N=CC(C)(C)S1(=O)=O
|
CN1N=CC(C)(C)S1(=O)=O
| true
|
CC1CCC(C)(C)C1(C)C
|
O=S1(=O)CC=NN1
| 162.214
| 39.2538
| 0.026
| 3
| 0
| 20
| 49.74
|
CCOC1=CC(O)=C(C)S1
|
CCOc1cc(O)c(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 158.222
| 41.8898
| 2.16082
| 3
| 1
| 20
| 29.46
|
O=S1(=O)C(CC1C#N)C#C
|
C#CC1CC(C#N)S1(=O)=O
| false
|
CCC1CC(CC)C1(C)C
|
O=S1(=O)CCC1
| 155.178
| 35.5588
| -0.30112
| 3
| 0
| 15
| 57.93
|
CCN=C1SNC(C=O)=C1
|
CCN=c1cc(C=O)[nH]s1
| false
|
CCCC1CCC(CC)C1
|
N=c1cc[nH]s1
| 156.21
| 40.1612
| 0.8093
| 3
| 1
| 18
| 45.22
|
CCC1NC1C1=CSC=N1
|
CCC1NC1c1cscn1
| false
|
CCC1CC1C1CCCC1
|
c1nc(C2CN2)cs1
| 154.238
| 42.0697
| 1.566
| 3
| 1
| 20
| 34.83
|
NC1CCN2SC(=O)N=C12
|
NC1CCn2sc(=O)nc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1nc2n(s1)CCC2
| 157.198
| 37.9194
| -0.2917
| 5
| 1
| 17
| 60.91
|
CC1CN1CCS(O)(=O)=O
|
CC1CN1CCS(=O)(=O)O
| false
|
CC1CC1CCC(C)(C)C
|
C1CN1
| 165.214
| 37.4506
| -0.4217
| 3
| 1
| 21
| 57.38
|
NC1=CN=C(S1)C1CCN1
|
Nc1cnc(C2CCN2)s1
| false
|
CC1CCC(C2CCC2)C1
|
c1csc(C2CCN2)n1
| 155.226
| 41.8871
| 0.7597
| 4
| 2
| 19
| 50.94
|
COS(=O)(=O)C(N)C=CC
|
CC=CC(N)S(=O)(=O)OC
| false
|
CCCC(C)C(C)(C)CC
| 165.214
| 38.7182
| -0.1765
| 4
| 1
| 21
| 69.39
|
|
O=C1CN=C2SNC=C2C1
|
O=C1CN=C2SNC=C2C1
| true
|
CC1CCC2CCCC2C1
|
O=C1CN=C2SNC=C2C1
| 154.194
| 40.7357
| 0.493
| 4
| 1
| 16
| 41.46
|
CCN1C=CC2=C1N=CS2
|
CCn1ccc2scnc21
| false
|
CCC1CCC2CCCC12
|
c1cc2scnc2[nH]1
| 152.222
| 43.284
| 2.1177
| 3
| 0
| 18
| 17.82
|
NN1SC(=O)C2=C1C=CC2
|
Nn1sc(=O)c2c1C=CC2
| false
|
CC1CC(C)C2CCCC12
|
O=c1s[nH]c2c1CC=C2
| 154.194
| 41.4674
| 0.1929
| 4
| 1
| 16
| 48.02
|
CC=CC1=C(C)C(=N)SN1
|
CC=Cc1[nH]sc(=N)c1C
| false
|
CCCC1CCC(C)C1C
|
N=c1cc[nH]s1
| 154.238
| 43.9694
| 1.89719
| 2
| 2
| 20
| 39.64
|
C1NN=CC1C1=CSC=N1
|
C1=NNCC1c1cscn1
| false
|
C1CCC(C2CCCC2)C1
|
C1=NNCC1c1cscn1
| 153.21
| 41.3497
| 0.8157
| 4
| 1
| 17
| 37.28
|
CS(=O)(=O)NN1C=CC=N1
|
CS(=O)(=O)Nn1cccn1
| false
|
CC(C)(C)CC1CCCC1
|
c1cn[nH]c1
| 161.186
| 36.4315
| -0.6138
| 4
| 1
| 17
| 63.99
|
NN=CCC#CS(N)(=O)=O
|
NN=CCC#CS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 161.186
| 38.1796
| -1.4296
| 4
| 2
| 17
| 98.54
|
|
OC12CCC1CS(=O)(=O)C2
|
O=S1(=O)CC2CCC2(O)C1
| false
|
CC1(C)CC2CCC2(C)C1
|
O=S1(=O)CC2CCC2C1
| 162.21
| 36.3276
| -0.4441
| 3
| 1
| 20
| 54.37
|
CNC1=C(C)C(=CS1)C#C
|
C#Cc1csc(NC)c1C
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 151.234
| 46.5377
| 2.07952
| 2
| 1
| 19
| 12.03
|
CCNC(=S)N(CC)NC
|
CCNC(=S)N(CC)NC
| true
|
CCCC(C)C(CC)CC
| 161.274
| 47.7144
| 0.3371
| 2
| 2
| 25
| 27.3
|
|
C1OC=CCC2=C1N=NS2
|
C1=COCc2nnsc2C1
| false
|
C1CCC2CCCC2CC1
|
C1=COCc2nnsc2C1
| 154.194
| 37.542
| 1.1245
| 4
| 0
| 16
| 35.01
|
CC=C1C(C)=CCS1(=O)=O
|
CC=C1C(C)=CCS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
C=C1C=CCS1(=O)=O
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
ClC1=C(SC(=C1)C#C)C#C
|
C#Cc1cc(Cl)c(C#C)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 166.632
| 45.199
| 2.3641
| 1
| 0
| 13
| 0
|
CC1C(=O)N2C1=NSC2=N
|
CC1C(=O)n2c1nsc2=N
| false
|
CC1CCC2C(C)C(C)C12
|
N=c1snc2n1C(=O)C2
| 155.182
| 35.0002
| 0.18137
| 5
| 1
| 15
| 58.74
|
CC(O)C1=CSN=C1CO
|
CC(O)c1csnc1CO
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 159.21
| 38.6706
| 0.6887
| 4
| 2
| 19
| 53.35
|
CCC1=NN=C(CCN)S1
|
CCc1nnc(CCN)s1
| false
|
CCCC1CCC(CC)C1
|
c1nncs1
| 157.242
| 42.0454
| 0.6017
| 4
| 1
| 21
| 51.8
|
CC1CN2NC(=O)SC2=N1
|
CC1CN2NC(=O)SC2=N1
| true
|
CC1CC2CC(C)CC2C1
|
O=C1NN2CCN=C2S1
| 157.198
| 39.7257
| 0.4179
| 4
| 1
| 17
| 44.7
|
CC1=NC(C)=C(CCN)S1
|
Cc1nc(C)c(CCN)s1
| false
|
CCCC1CC(C)CC1C
|
c1cscn1
| 156.254
| 44.3464
| 1.26114
| 3
| 1
| 22
| 38.91
|
CCCS(=O)(=O)C=NOC
|
CCCS(=O)(=O)C=NOC
| true
|
CCCCC(C)(C)CCC
| 165.214
| 39.5788
| 0.4009
| 4
| 0
| 21
| 55.73
|
|
CC#CC=CS(=O)(=O)CO
|
CC#CC=CS(=O)(=O)CO
| true
|
CCCCCC(C)(C)CC
| 160.194
| 38.5956
| -0.112
| 3
| 1
| 18
| 54.37
|
|
CC1CNS(=O)(=O)N(N)C1
|
CC1CNS(=O)(=O)N(N)C1
| true
|
CC1CCC(C)(C)C(C)C1
|
O=S1(=O)NCCCN1
| 165.218
| 36.9799
| -1.3538
| 3
| 2
| 21
| 75.43
|
C=COCCC1=CC=NS1
|
C=COCCc1ccns1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 155.222
| 41.967
| 1.8457
| 3
| 0
| 19
| 22.12
|
CC1=CC2=C(S1)C(=O)NN2
|
Cc1cc2[nH][nH]c(=O)c2s1
| false
|
CC1CC2CCC(C)C2C1
|
O=c1[nH][nH]c2ccsc12
| 154.194
| 41.5334
| 1.22612
| 2
| 2
| 16
| 48.65
|
CC12CC1C=COS2(=O)=O
|
CC12CC1C=COS2(=O)=O
| true
|
CC1(C)CCCC2CC21C
|
O=S1(=O)OC=CC2CC21
| 160.194
| 35.6568
| 0.6387
| 3
| 0
| 18
| 43.37
|
NC1=C(N=NS1)C(=O)C#C
|
C#CC(=O)c1nnsc1N
| false
|
CCC(C)C1CCCC1C
|
c1csnn1
| 153.166
| 37.4849
| -0.0638
| 5
| 1
| 13
| 68.87
|
CON1CC=C(C)NC1=S
|
CON1CC=C(C)NC1=S
| true
|
CCC1CCC(C)CC1C
|
S=C1NC=CCN1
| 158.226
| 43.2057
| 0.6417
| 2
| 1
| 20
| 24.5
|
CC1C2CN2C(=S)N1C=O
|
CC1C2CN2C(=S)N1C=O
| true
|
CCC1C(C)C2CC2C1C
|
S=C1NCC2CN12
| 156.21
| 40.457
| -0.184
| 2
| 0
| 18
| 23.32
|
C=CC1=C2CONC2=NS1
|
C=Cc1snc2c1CON2
| false
|
CCC1CCC2CCCC12
|
c1snc2c1CON2
| 154.194
| 40.6167
| 1.6432
| 4
| 1
| 16
| 34.15
|
CCC1CS(=O)(=O)NC=N1
|
CCC1CS(=O)(=O)NC=N1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCN=CN1
| 162.214
| 39.4935
| -0.2737
| 3
| 1
| 20
| 58.53
|
N1C=C2C(=C1)C1=CSC=C21
|
c1[nH]cc2c1-c1cscc1-2
| false
|
C1CC2C(C1)C1CCCC21
|
c1[nH]cc2c1-c1cscc1-2
| 147.202
| 43.0997
| 2.7236
| 1
| 1
| 15
| 15.79
|
ClC1=CC=C(C=C1)C1CO1
|
Clc1ccc(C2CO2)cc1
| false
|
CC1CCC(C2CC2)CC1
|
c1ccc(C2CO2)cc1
| 154.596
| 40.145
| 2.4113
| 1
| 0
| 17
| 12.53
|
CN(CC=O)C1=CSN=N1
|
CN(CC=O)c1csnn1
| false
|
CCCC(C)C1CCCC1
|
c1csnn1
| 157.198
| 39.243
| 0.1732
| 5
| 0
| 17
| 46.09
|
CC1(COC1)C1=NC=NS1
|
CC1(c2ncns2)COC1
| false
|
CC1(C2CCCC2)CCC1
|
c1nsc(C2COC2)n1
| 156.21
| 38.08
| 0.826
| 4
| 0
| 18
| 35.01
|
NNC(=S)N1CC=CCO1
|
NNC(=S)N1CC=CCO1
| true
|
CCC(C)C1CCCCC1
|
C1=CCONC1
| 159.214
| 41.7191
| -0.462
| 3
| 2
| 19
| 50.52
|
CC(C)C1=C(O)SC=C1Cl
|
CC(C)c1c(Cl)csc1O
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 176.668
| 45.0828
| 3.2305
| 2
| 1
| 19
| 20.23
|
CN1C2CS(=O)(=O)C1C2=O
|
CN1C2CS(=O)(=O)C1C2=O
| true
|
CC1C2CC(C)(C)C1C2C
|
O=C1C2CS(=O)(=O)C1N2
| 161.182
| 34.1328
| -1.376
| 4
| 0
| 17
| 54.45
|
OCC(=C)N1C=C(Cl)C=N1
|
C=C(CO)n1cc(Cl)cn1
| false
|
CCC(C)C1CCC(C)C1
|
c1cn[nH]c1
| 158.588
| 39.6528
| 0.9995
| 3
| 1
| 17
| 38.05
|
CC1=C(C)N=C(S1)C(O)=O
|
Cc1nc(C(=O)O)sc1C
| false
|
CC(C)C1CC(C)C(C)C1
|
c1cscn1
| 157.194
| 38.5473
| 1.45814
| 3
| 1
| 17
| 50.19
|
N#CC1NC1C1=CSN=C1
|
N#CC1NC1c1cnsc1
| false
|
CCC1CC1C1CCCC1
|
c1nscc1C1CN1
| 151.194
| 37.3917
| 0.67958
| 4
| 1
| 15
| 58.62
|
NC(=S)N1CCC2(N)CC12
|
NC(=S)N1CCC2(N)CC12
| true
|
CC(C)C1CCC2(C)CC12
|
C1CC2CC2N1
| 157.242
| 43.4318
| -0.5945
| 2
| 2
| 21
| 55.28
|
CCC(=C)CNC(=S)NN
|
C=C(CC)CNC(=S)NN
| false
|
CCC(C)CCC(C)CC
| 159.258
| 47.3548
| 0.2904
| 2
| 3
| 23
| 50.08
|
|
ClC1=CC=NC2=C1ON=C2
|
Clc1ccnc2cnoc12
| false
|
CC1CCCC2CCCC12
|
c1cnc2cnoc2c1
| 154.556
| 36.814
| 1.8762
| 3
| 0
| 13
| 38.92
|
CC(C)CC1=NN=C(N)S1
|
CC(C)Cc1nnc(N)s1
| false
|
CC(C)CC1CCC(C)C1
|
c1nncs1
| 157.242
| 42.8634
| 1.3188
| 4
| 1
| 21
| 51.8
|
O=C1CC=CCCS1(=O)=O
|
O=C1CC=CCCS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=C1CC=CCCS1(=O)=O
| 160.194
| 37.1678
| 0.2778
| 3
| 0
| 18
| 51.21
|
OC1C2CC1(O)S(=O)(=O)C2
|
O=S1(=O)CC2CC1(O)C2O
| false
|
CC1C2CC(C)(C)C1(C)C2
|
O=S1(=O)CC2CC1C2
| 164.182
| 32.8504
| -1.5158
| 4
| 2
| 18
| 74.6
|
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