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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CCNCS(=O)(=O)C=C
|
C=CCNCS(=O)(=O)C=C
| true
|
CCCCCC(C)(C)CC
| 161.226
| 42.1835
| 0.2778
| 3
| 1
| 21
| 46.17
|
|
CC(C)(C#N)C1=CSC=C1
|
CC(C)(C#N)c1ccsc1
| false
|
CCC(C)(C)C1CCCC1
|
c1ccsc1
| 151.234
| 42.958
| 2.54928
| 2
| 0
| 19
| 23.79
|
CC1=CC2=C(CC(=O)C2)S1
|
Cc1cc2c(s1)CC(=O)C2
| false
|
CC1CC2CC(C)CC2C1
|
O=C1Cc2ccsc2C1
| 152.218
| 41.471
| 1.72422
| 2
| 0
| 18
| 17.07
|
OCC#CS(=O)(=O)NC=N
|
N=CNS(=O)(=O)C#CCO
| false
|
CCCCC(C)(C)CCC
| 162.17
| 35.701
| -1.53393
| 4
| 3
| 16
| 90.25
|
|
CON1C(C)CN(N)C1=S
|
CON1C(=S)N(N)CC1C
| false
|
CCC1C(C)CC(C)C1C
|
S=C1NCCN1
| 161.23
| 41.8014
| -0.2875
| 3
| 1
| 21
| 41.73
|
NC1=CC(C#N)=C(S1)C=C
|
C=Cc1sc(N)cc1C#N
| false
|
CCC1CC(C)CC1CC
|
c1ccsc1
| 150.206
| 43.5374
| 1.84498
| 3
| 1
| 16
| 49.81
|
CC1CC(=C)CNC(=S)N1
|
C=C1CNC(=S)NC(C)C1
| false
|
CC1CCC(C)CC(C)C1
|
C=C1CCNC(=S)NC1
| 156.254
| 46.9554
| 0.7989
| 1
| 2
| 22
| 24.06
|
CCC(=O)OC1=NSC=C1
|
CCC(=O)Oc1ccsn1
| false
|
CCC(C)CC1CCCC1
|
c1cnsc1
| 157.194
| 38.04
| 1.4585
| 4
| 0
| 17
| 39.19
|
CC1CNC(=S)N(C1)C=O
|
CC1CNC(=S)N(C=O)C1
| false
|
CCC1CC(C)CCC1C
|
S=C1NCCCN1
| 158.226
| 42.5347
| -0.031
| 2
| 1
| 20
| 32.34
|
NCCC1=CC(C=C)=NS1
|
C=Cc1cc(CCN)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 154.238
| 44.9634
| 1.2873
| 3
| 1
| 20
| 38.91
|
COC1=CC2=C(N1)SC=N2
|
COc1cc2ncsc2[nH]1
| false
|
CCC1CC2CCCC2C1
|
c1cc2ncsc2[nH]1
| 154.194
| 40.5227
| 1.633
| 3
| 1
| 16
| 37.91
|
OC1CCOS(=O)(=O)CC1
|
O=S1(=O)CCC(O)CCO1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CCCCCO1
| 166.198
| 34.9796
| -0.5125
| 4
| 1
| 20
| 63.6
|
NC12CC1NC(=S)NOC2
|
NC12CONC(=S)NC1C2
| false
|
CC1CCCC2(C)CC2C1
|
S=C1NOCC2CC2N1
| 159.214
| 40.1448
| -1.1345
| 3
| 3
| 19
| 59.31
|
OC=C1C=CS(=O)(=O)N=N1
|
O=S1(=O)C=CC(=CO)N=N1
| false
|
CCC1CCC(C)(C)CC1
|
C=C1C=CS(=O)(=O)N=N1
| 160.154
| 33.6276
| 0.6951
| 4
| 1
| 14
| 79.09
|
CCCN1OC(=O)C(Cl)=C1
|
CCCn1cc(Cl)c(=O)o1
| false
|
CCCC1CC(C)C(C)C1
|
O=c1cc[nH]o1
| 161.588
| 38.269
| 1.5047
| 3
| 0
| 18
| 35.14
|
CN(N(C=C)C=O)C(N)=S
|
C=CN(C=O)N(C)C(N)=S
| false
|
CCC(CC)C(C)C(C)C
| 159.214
| 42.6484
| -0.3213
| 2
| 1
| 19
| 49.57
|
|
CC1CS(=O)(=O)C1(C)CO
|
CC1CS(=O)(=O)C1(C)CO
| true
|
CCC1(C)C(C)CC1(C)C
|
O=S1(=O)CCC1
| 164.226
| 38.4416
| -0.1981
| 3
| 1
| 22
| 54.37
|
OCC1=NSC2=C1CC=C2
|
OCc1nsc2c1CC=C2
| false
|
CCC1CCC2CCCC12
|
C1=Cc2sncc2C1
| 153.206
| 40.7748
| 1.2047
| 3
| 1
| 17
| 33.12
|
NN1C2CC2CNS1(=O)=O
|
NN1C2CC2CNS1(=O)=O
| true
|
CC1C2CC2CCC1(C)C
|
O=S1(=O)NCC2CC2N1
| 163.202
| 34.8439
| -1.6014
| 3
| 2
| 19
| 75.43
|
NN=CC1NS(=O)(=O)C=C1
|
NN=CC1C=CS(=O)(=O)N1
| false
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)C=CCN1
| 161.186
| 37.6629
| -1.2538
| 4
| 2
| 17
| 84.55
|
CCNCC(C)S(C)(=O)=O
|
CCNCC(C)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 165.258
| 42.8495
| 0.029
| 3
| 1
| 25
| 46.17
|
|
CCCC1=CC(CN)=NS1
|
CCCc1cc(CN)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 156.254
| 44.0004
| 1.5543
| 3
| 1
| 22
| 38.91
|
C1COC(C1)C1=CSN=N1
|
c1snnc1C1CCCO1
| false
|
C1CCC(C2CCCC2)C1
|
c1snnc1C1CCCO1
| 156.21
| 37.836
| 1.3896
| 4
| 0
| 18
| 35.01
|
CCC(N)=C(C)S(N)(=O)=O
|
CCC(N)=C(C)S(N)(=O)=O
| true
|
CCC(C)C(C)C(C)(C)C
| 164.23
| 40.2856
| -0.1249
| 3
| 2
| 22
| 86.18
|
|
CC1(O)CC=CCS1(=O)=O
|
CC1(O)CC=CCS1(=O)=O
| true
|
CC1(C)CCCCC1(C)C
|
O=S1(=O)CC=CCC1
| 162.21
| 38.1676
| 0.0696
| 3
| 1
| 20
| 54.37
|
CN=C1SC(C)=CN1C=O
|
CN=c1sc(C)cn1C=O
| false
|
CCC1CC(C)CC1CC
|
N=c1[nH]ccs1
| 156.21
| 40.6815
| 0.42682
| 4
| 0
| 18
| 34.36
|
O=C1SC=NN1CC1CN1
|
O=c1scnn1CC1CN1
| false
|
CC1CCCC1CC1CC1
|
O=c1scnn1CC1CN1
| 157.198
| 38.1647
| -0.7234
| 5
| 1
| 17
| 56.83
|
NC1=NSC2=C1C1CC1O2
|
Nc1nsc2c1C1CC1O2
| false
|
CC1CCC2CC3CC3C12
|
c1nsc2c1C1CC1O2
| 154.194
| 38.3004
| 0.9736
| 4
| 1
| 16
| 48.14
|
CC1=C(N)C=C(Cl)C(=O)N1
|
Cc1[nH]c(=O)c(Cl)cc1N
| false
|
CC1CC(C)C(C)CC1C
|
O=c1cccc[nH]1
| 158.588
| 41.2221
| 0.91892
| 2
| 2
| 17
| 58.88
|
CC1(C)OC2=C(O1)C=NS2
|
CC1(C)Oc2cnsc2O1
| false
|
CC1(C)CC2CCCC2C1
|
c1nsc2c1OCO2
| 157.194
| 37.449
| 1.6504
| 4
| 0
| 17
| 31.35
|
CCC1(C)N(C)CS1(=O)=O
|
CCC1(C)N(C)CS1(=O)=O
| true
|
CCC1(C)C(C)CC1(C)C
|
O=S1(=O)CNC1
| 163.242
| 40.2458
| 0.4303
| 3
| 0
| 23
| 37.38
|
CC=CCOC1=NSN=N1
|
CC=CCOc1nnsn1
| false
|
CCCCCC1CCCC1
|
c1nnsn1
| 157.198
| 38.013
| 0.888
| 5
| 0
| 17
| 47.9
|
CC12CC1C=NNS2(=O)=O
|
CC12CC1C=NNS2(=O)=O
| true
|
CC1(C)CCCC2CC21C
|
O=S1(=O)NN=CC2CC21
| 160.198
| 37.0595
| -0.3162
| 3
| 1
| 18
| 58.53
|
CC1CC2=C(N=NS2)C1O
|
CC1Cc2snnc2C1O
| false
|
CC1CC2CCCC2C1C
|
C1Cc2nnsc2C1
| 156.21
| 37.7368
| 0.7637
| 4
| 1
| 18
| 46.01
|
O=CC=NN=C1NC=CS1
|
O=CC=NN=c1[nH]ccs1
| false
|
CCCCCC1CCCC1
|
N=c1[nH]ccs1
| 155.182
| 38.7887
| 0.1616
| 4
| 1
| 15
| 57.58
|
CNC1=CSC2=C1CCN2
|
CNc1csc2c1CCN2
| false
|
CCC1CCC2CCCC12
|
c1cc2c(s1)NCC2
| 154.238
| 46.0594
| 1.7578
| 3
| 2
| 20
| 24.06
|
CNC1=CSC(=N1)C(C)=C
|
C=C(C)c1nc(NC)cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 154.238
| 46.3687
| 2.2179
| 3
| 1
| 20
| 24.92
|
C=COCOC1=CSN=C1
|
C=COCOc1cnsc1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 157.194
| 38.891
| 1.6395
| 4
| 0
| 17
| 31.35
|
N#CC1C=CC2=C1N=NS2
|
N#CC1C=Cc2snnc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2snnc2C1
| 149.178
| 37.297
| 1.17208
| 4
| 0
| 13
| 49.57
|
CCS(=O)(=O)C1CCNC1
|
CCS(=O)(=O)C1CCNC1
| true
|
CCC(C)(C)C1CCCC1
|
C1CCNC1
| 163.242
| 40.7355
| -0.217
| 3
| 1
| 23
| 46.17
|
N=CN1CC2=C(C1)N=CS2
|
N=CN1Cc2ncsc2C1
| false
|
CCC1CC2CCCC2C1
|
c1nc2c(s1)CNC2
| 153.21
| 40.1447
| 1.06577
| 3
| 1
| 17
| 39.98
|
CC1CC1C(=O)NC(N)=S
|
CC1CC1C(=O)NC(N)=S
| true
|
CC(C)CC(C)C1CC1C
|
C1CC1
| 158.226
| 42.1991
| 0.0022
| 2
| 2
| 20
| 55.12
|
CC=CC1=C2CCC2=NS1
|
CC=Cc1snc2c1CC2
| false
|
CCCC1CCC2CCC12
|
c1snc2c1CC2
| 151.234
| 44.23
| 2.2748
| 2
| 0
| 19
| 12.89
|
C=CC1=C(NC=N)N=CS1
|
C=Cc1scnc1NC=N
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 153.21
| 44.6114
| 1.80507
| 3
| 2
| 17
| 48.77
|
CC1C=NN(C)C(=S)N1O
|
CC1C=NN(C)C(=S)N1O
| true
|
CC1CCC(C)C(C)C1C
|
S=C1NCC=NN1
| 159.214
| 41.9405
| 0.2822
| 3
| 1
| 19
| 39.07
|
CC#CC1=C(Cl)C=C(C)O1
|
CC#Cc1oc(C)cc1Cl
| false
|
CCCC1CC(C)CC1C
|
c1ccoc1
| 154.596
| 41.007
| 2.61282
| 1
| 0
| 17
| 13.14
|
CCOC1=CC=C(S1)C=C
|
C=Cc1ccc(OCC)s1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 154.234
| 45.579
| 2.7898
| 2
| 0
| 20
| 9.23
|
CNC(C)(C)C1=NN=CS1
|
CNC(C)(C)c1nncs1
| false
|
CCC(C)(C)C1CCCC1
|
c1nncs1
| 157.242
| 41.9947
| 0.9926
| 4
| 1
| 21
| 37.81
|
NC(=N)C(O)C1=NC=CS1
|
N=C(N)C(O)c1nccs1
| false
|
CC(C)C(C)C1CCCC1
|
c1cscn1
| 157.198
| 38.9879
| 0.11247
| 4
| 3
| 17
| 82.99
|
CS(=O)(=O)C1=CCN=C1N
|
CS(=O)(=O)C1=CCN=C1N
| true
|
CC1CCCC1C(C)(C)C
|
C1=CCN=C1
| 160.198
| 39.4162
| -0.7143
| 4
| 1
| 18
| 72.52
|
O=S1(=O)CCC(=CO1)C#C
|
C#CC1=COS(=O)(=O)CC1
| false
|
CCC1CCC(C)(C)CC1
|
O=S1(=O)CCC=CO1
| 158.178
| 36.4048
| 0.2536
| 3
| 0
| 16
| 43.37
|
CN(C)S(=O)(=O)C(O)C=C
|
C=CC(O)S(=O)(=O)N(C)C
| false
|
CCC(C)C(C)(C)C(C)C
| 165.214
| 38.8106
| -0.6178
| 3
| 1
| 21
| 57.61
|
|
CN1CCC1S(=O)(=O)C#N
|
CN1CCC1S(=O)(=O)C#N
| true
|
CCC(C)(C)C1CCC1C
|
C1CNC1
| 160.198
| 35.5678
| -0.45612
| 4
| 0
| 18
| 61.17
|
C=CN1CC=CCS1(=O)=O
|
C=CN1CC=CCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CC=CCN1
| 159.21
| 39.8298
| 0.3315
| 2
| 0
| 19
| 37.38
|
CC1=C2CCNN2C(=N)S1
|
Cc1sc(=N)n2c1CCN2
| false
|
CC1CC(C)C2CCCC12
|
N=c1scc2n1NCC2
| 155.226
| 40.8324
| 0.43709
| 4
| 2
| 19
| 40.81
|
CC=C(CCO)S(O)(=O)=O
|
CC=C(CCO)S(=O)(=O)O
| false
|
CCCC(CC)C(C)(C)C
| 166.198
| 37.0084
| 0.1604
| 3
| 2
| 20
| 74.6
|
|
CN1C(CCNC1=S)C#C
|
C#CC1CCNC(=S)N1C
| false
|
CCC1CCCC(C)C1C
|
S=C1NCCCN1
| 154.238
| 45.6017
| 0.1982
| 1
| 1
| 20
| 15.27
|
CC(C)OC1=C(C)N=NS1
|
Cc1nnsc1OC(C)C
| false
|
CC(C)CC1CCCC1C
|
c1csnn1
| 158.226
| 40.41
| 1.63372
| 4
| 0
| 20
| 35.01
|
ClC1=CN2C=CCN2C1=O
|
O=c1c(Cl)cn2n1CC=C2
| false
|
CC1CC2CCCC2C1C
|
O=c1ccn2n1CC=C2
| 156.572
| 39.032
| 0.7875
| 3
| 0
| 15
| 26.93
|
CCN(C(C)C)S(C)(=O)=O
|
CCN(C(C)C)S(C)(=O)=O
| true
|
CCC(C(C)C)C(C)(C)C
| 165.258
| 42.3598
| 0.6763
| 2
| 0
| 25
| 37.38
|
|
O=S(=O)(C#C)N1C=NC=N1
|
C#CS(=O)(=O)n1cncn1
| false
|
CCC(C)(C)C1CCCC1
|
c1nc[nH]n1
| 157.154
| 33.1728
| -0.9533
| 5
| 0
| 13
| 64.85
|
C=CCNC1=CNSC1=N
|
C=CCNc1c[nH]sc1=N
| false
|
CCCCC1CCCC1C
|
N=c1cc[nH]s1
| 155.226
| 43.2111
| 1.15357
| 3
| 3
| 19
| 51.67
|
CNC1CC1(C)S(C)(=O)=O
|
CNC1CC1(C)S(C)(=O)=O
| true
|
CCC1CC1(C)C(C)(C)C
|
C1CC1
| 163.242
| 40.7135
| -0.2186
| 3
| 1
| 23
| 46.17
|
NC1=C(N)C2=C(O1)SN=C2
|
Nc1oc2sncc2c1N
| false
|
CC1CC2CCCC2C1C
|
c1cc2cnsc2o1
| 155.182
| 40.7108
| 1.0537
| 5
| 2
| 15
| 78.07
|
CC1=C2NC(=N)SC2=CS1
|
Cc1scc2sc(=N)[nH]c12
| false
|
CC1CC2CCC(C)C2C1
|
N=c1[nH]c2cscc2s1
| 170.262
| 44.6444
| 2.07879
| 3
| 2
| 16
| 39.64
|
CC(C)(C)CS(=O)(=O)C=C
|
C=CS(=O)(=O)CC(C)(C)C
| false
|
CCC(C)(C)CC(C)(C)C
| 162.254
| 43.4388
| 1.5908
| 2
| 0
| 24
| 34.14
|
|
O=CCCCC1=NSC=C1
|
O=CCCCc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 155.222
| 41.116
| 1.6647
| 3
| 0
| 19
| 29.96
|
O=C1NC2CC1NS2(=O)=O
|
O=C1NC2CC1NS2(=O)=O
| true
|
CC1CC2CC1CC2(C)C
|
O=C1NC2CC1NS2(=O)=O
| 162.17
| 32.3912
| -1.866
| 3
| 2
| 16
| 75.27
|
S=C1NCC2(CNC2)CN1
|
S=C1NCC2(CNC2)CN1
| true
|
CC1CCC2(CCC2)CC1
|
S=C1NCC2(CNC2)CN1
| 157.242
| 43.9061
| -0.9463
| 2
| 3
| 21
| 36.09
|
NN1C=CC2(CC2)S1(=O)=O
|
NN1C=CC2(CC2)S1(=O)=O
| true
|
CC1CCC2(CC2)C1(C)C
|
O=S1(=O)NC=CC12CC2
| 160.198
| 36.0512
| -0.4482
| 3
| 1
| 18
| 63.4
|
C=NN1CC2NC2S1(=O)=O
|
C=NN1CC2NC2S1(=O)=O
| true
|
CCC1CC2CC2C1(C)C
|
O=S1(=O)NCC2NC21
| 161.186
| 35.8865
| -1.4547
| 4
| 1
| 17
| 71.68
|
CCCC(=C)C1=CSN=C1
|
C=C(CCC)c1cnsc1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 153.25
| 46.056
| 2.9564
| 2
| 0
| 21
| 12.89
|
CC(C)=CC1=C(O)SC=C1
|
CC(C)=Cc1ccsc1O
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 154.234
| 45.3088
| 2.8769
| 2
| 1
| 20
| 20.23
|
CC1OCCC2=C1SC=N2
|
CC1OCCc2ncsc21
| false
|
CC1CCCC2CCCC12
|
c1nc2c(s1)COCC2
| 155.222
| 40.185
| 1.7768
| 3
| 0
| 19
| 22.12
|
CC(=C)N1C=CC(Cl)=C1O
|
C=C(C)n1ccc(Cl)c1O
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 157.6
| 42.1108
| 2.3377
| 2
| 1
| 18
| 25.16
|
CC#CC1=CC(Cl)=C(O)O1
|
CC#Cc1cc(Cl)c(O)o1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccoc1
| 156.568
| 37.9348
| 2.01
| 2
| 1
| 15
| 33.37
|
O=C1SC=C2C=NC=CN12
|
O=c1scc2cnccn12
| false
|
CC1CCC2CCCCC12
|
O=c1scc2cnccn12
| 152.178
| 39.339
| 0.756
| 4
| 0
| 14
| 34.37
|
CCC1=C(Cl)C(Cl)=CN1C
|
CCc1c(Cl)c(Cl)cn1C
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 178.062
| 44.811
| 2.8943
| 1
| 0
| 19
| 4.93
|
CS(=O)(=O)C1CN2CC1C2
|
CS(=O)(=O)C1CN2CC1C2
| true
|
CC(C)(C)C1CC2CC1C2
|
C1CN2CC1C2
| 161.226
| 38.5618
| -0.655
| 3
| 0
| 21
| 37.38
|
CC(=O)C1=C(N)SC=C1C
|
CC(=O)c1c(C)csc1N
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 155.222
| 43.4729
| 1.84132
| 3
| 1
| 19
| 43.09
|
CC1=CC=C2SNC(=N)N12
|
Cc1ccc2s[nH]c(=N)n12
| false
|
CC1CCC2CCC(C)C12
|
N=c1[nH]sc2cccn12
| 153.21
| 40.2164
| 1.11679
| 3
| 2
| 17
| 44.05
|
NS(=O)(=O)NCC#CC#N
|
N#CC#CCNS(N)(=O)=O
| false
|
CCCCCCC(C)(C)C
| 159.17
| 34.4989
| -1.69352
| 3
| 2
| 15
| 95.98
|
|
N=C1NC2=C(CO1)C=CS2
|
N=C1Nc2sccc2CO1
| false
|
CC1CCC2CCCC2C1
|
N=C1Nc2sccc2CO1
| 154.194
| 40.4574
| 1.62497
| 3
| 2
| 16
| 45.11
|
CN1SC(=O)C(=N1)N1CC1
|
Cn1nc(N2CC2)c(=O)s1
| false
|
CC1CC(C)C(C2CC2)C1
|
O=c1s[nH]nc1N1CC1
| 157.198
| 39.568
| -0.3382
| 5
| 0
| 17
| 37.9
|
CC12CC1N=C1C=CSN21
|
CC12CC1N=C1C=CSN12
| false
|
CC12CC1CC1CCCC12
|
C1=CC2=NC3CC3N2S1
| 152.222
| 42.815
| 1.407
| 3
| 0
| 18
| 15.6
|
CC(C)N1C=C(O)SC1=N
|
CC(C)n1cc(O)sc1=N
| false
|
CC1CC(C)C(C(C)C)C1
|
N=c1[nH]ccs1
| 158.226
| 40.2135
| 1.31557
| 4
| 2
| 20
| 49.01
|
CCC(=C)NS(=O)(=O)C#N
|
C=C(CC)NS(=O)(=O)C#N
| false
|
CCC(C)CC(C)(C)CC
| 160.198
| 37.0995
| 0.31058
| 3
| 1
| 18
| 69.96
|
|
CC1CCC=C1NC(N)=S
|
CC1CCC=C1NC(N)=S
| true
|
CC(C)CC1CCCC1C
|
C1=CCCC1
| 156.254
| 46.4021
| 1.1334
| 1
| 2
| 22
| 38.05
|
COC1C(OS1(=O)=O)C=C
|
C=CC1OS(=O)(=O)C1OC
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCO1
| 164.182
| 34.7868
| -0.1265
| 4
| 0
| 18
| 52.6
|
CC(=C)C1=CC(Cl)=C(O)O1
|
C=C(C)c1cc(Cl)c(O)o1
| false
|
CC(C)C1CC(C)C(C)C1
|
c1ccoc1
| 158.584
| 40.0908
| 2.6717
| 2
| 1
| 17
| 33.37
|
CCC1=CC(C)=C(Cl)C=N1
|
CCc1cc(C)c(Cl)cn1
| false
|
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 155.628
| 43.362
| 2.60582
| 1
| 0
| 20
| 12.89
|
NCCCCC1=NC=NS1
|
NCCCCc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 157.242
| 41.9014
| 0.8195
| 4
| 1
| 21
| 51.8
|
CC(=O)CC1=CNSC1=N
|
CC(=O)Cc1c[nH]sc1=N
| false
|
CC(C)CC1CCCC1C
|
N=c1cc[nH]s1
| 156.21
| 38.9094
| 0.68717
| 3
| 2
| 18
| 56.71
|
NC1CC2CNC(=S)NC12
|
NC1CC2CNC(=S)NC12
| true
|
CC1CCC2CC(C)C2C1
|
S=C1NCC2CCC2N1
| 157.242
| 43.6068
| -0.8201
| 2
| 3
| 21
| 50.08
|
N1N=NC=C1C1=CC=CS1
|
c1csc(-c2cnn[nH]2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1csc(-c2cnn[nH]2)c1
| 151.194
| 39.6957
| 1.5332
| 3
| 1
| 15
| 41.57
|
O=S1(=O)CC2CC=CC2C1
|
O=S1(=O)CC2C=CCC2C1
| false
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)CC2C=CCC2C1
| 158.222
| 39.3908
| 0.6071
| 2
| 0
| 20
| 34.14
|
CC1OC2=C(SN=N2)C1N
|
CC1Oc2nnsc2C1N
| false
|
CC1CC2CCCC2C1C
|
C1Cc2snnc2O1
| 157.198
| 36.9274
| 0.3188
| 5
| 1
| 17
| 61.03
|
CC1=C(SC=C1C#N)C#N
|
Cc1c(C#N)csc1C#N
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 148.19
| 38.486
| 1.79988
| 3
| 0
| 14
| 47.58
|
CNS(=O)(=O)C(C)(N)CO
|
CNS(=O)(=O)C(C)(N)CO
| true
|
CCC(C)(C)C(C)(C)CC
| 168.218
| 37.6577
| -1.7972
| 4
| 3
| 22
| 92.42
|
|
OC1COCS(=O)(=O)C1=C
|
C=C1C(O)COCS1(=O)=O
| false
|
CC1CCCC(C)(C)C1C
|
C=C1CCOCS1(=O)=O
| 164.182
| 34.8856
| -0.7365
| 4
| 1
| 18
| 63.6
|
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