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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NN1C(=N)C=CC(Cl)=C1O
|
N=c1ccc(Cl)c(O)n1N
| false
|
CC1CCC(C)C(C)C1C
|
N=c1cccc[nH]1
| 159.576
| 37.1119
| 0.04037
| 4
| 3
| 16
| 75.03
|
CC1C2CC2S(=O)(=O)C1C
|
CC1C2CC2S(=O)(=O)C1C
| true
|
CC1C2CC2C(C)(C)C1C
|
O=S1(=O)CCC2CC21
| 160.238
| 39.4408
| 0.8279
| 2
| 0
| 22
| 34.14
|
NS(=O)(=O)C1=CC(O)CC1
|
NS(=O)(=O)C1=CC(O)CC1
| true
|
CC1CCC(C(C)(C)C)C1
|
C1=CCCC1
| 163.198
| 36.431
| -0.6865
| 3
| 2
| 19
| 80.39
|
C1CC2=C(CC=C1)SN=N2
|
C1=CCc2snnc2CC1
| false
|
C1CCC2CCCC2CC1
|
C1=CCc2snnc2CC1
| 152.222
| 41.074
| 1.583
| 3
| 0
| 18
| 25.78
|
CC(N)=C(C#C)S(O)(=O)=O
|
C#CC(=C(C)N)S(=O)(=O)O
| false
|
CCC(C(C)C)C(C)(C)C
| 161.182
| 37.269
| -0.3024
| 3
| 2
| 17
| 80.39
|
|
C=C1CC2=C(NC(=N)S2)O1
|
C=C1Cc2sc(=N)[nH]c2O1
| false
|
CC1CC2CC(C)CC2C1
|
C=C1Cc2sc(=N)[nH]c2O1
| 154.194
| 37.9964
| 1.00427
| 3
| 2
| 16
| 48.87
|
OC1=C(Cl)C(CC#N)=CN1
|
N#CCc1c[nH]c(O)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 156.572
| 36.7845
| 1.43978
| 2
| 2
| 15
| 59.81
|
NNS(=O)(=O)C1=COCC1
|
NNS(=O)(=O)C1=COCC1
| true
|
CCC(C)(C)C1CCCC1
|
C1=COCC1
| 164.186
| 34.8949
| -0.9588
| 4
| 2
| 18
| 81.42
|
CC1=CN=CC(Cl)=C1C#C
|
C#Cc1c(C)cncc1Cl
| false
|
CCC1C(C)CCCC1C
|
c1ccncc1
| 151.596
| 41.919
| 2.02472
| 1
| 0
| 16
| 12.89
|
CC1C2(CC2)ONS1(=O)=O
|
CC1C2(CC2)ONS1(=O)=O
| true
|
CC1C(C)(C)CCC12CC2
|
O=S1(=O)CC2(CC2)ON1
| 163.198
| 34.5675
| -0.2279
| 3
| 1
| 19
| 55.4
|
O=CNS(=O)(=O)NCC#C
|
C#CCNS(=O)(=O)NC=O
| false
|
CCCCC(C)(C)CCC
| 162.17
| 34.9552
| -1.8
| 3
| 2
| 16
| 75.27
|
|
COC1=NNC(=S)N(C)C1
|
COC1=NNC(=S)N(C)C1
| true
|
CCC1CCC(C)C(C)C1
|
S=C1NCC=NN1
| 159.214
| 42.8077
| -0.2338
| 3
| 1
| 19
| 36.86
|
CN1C=C(Cl)C(=O)C(C)=N1
|
Cc1nn(C)cc(Cl)c1=O
| false
|
CC1CC(C)C(C)C(C)C1
|
O=c1cc[nH]nc1
| 158.588
| 39.225
| 0.74212
| 3
| 0
| 17
| 34.89
|
COCC=CS(=O)(=O)C=C
|
C=CS(=O)(=O)C=CCOC
| false
|
CCCCCC(C)(C)CC
| 162.21
| 40.1328
| 0.7048
| 3
| 0
| 20
| 43.37
|
|
ON1C=CCN(C=N)C1=S
|
N=CN1CC=CN(O)C1=S
| false
|
CCC1CCCC(C)C1C
|
S=C1NC=CCN1
| 157.198
| 40.8532
| 0.39887
| 3
| 2
| 17
| 50.56
|
OC1C2CC1S(=O)(=O)CC2
|
O=S1(=O)CCC2CC1C2O
| false
|
CC1C2CCC(C)(C)C1C2
|
O=S1(=O)CCC2CC1C2
| 162.21
| 36.3056
| -0.4457
| 3
| 1
| 20
| 54.37
|
C=COS(=O)(=O)C(=C)C#C
|
C#CC(=C)S(=O)(=O)OC=C
| false
|
CCCC(C)(C)C(C)CC
| 158.178
| 38.1748
| 0.6232
| 3
| 0
| 16
| 43.37
|
|
CON1C=CC2=C1SC=N2
|
COn1ccc2ncsc21
| false
|
CCC1CCC2CCCC12
|
c1cc2ncsc2[nH]1
| 154.194
| 40.114
| 1.1562
| 4
| 0
| 16
| 27.05
|
CCC1(C)CCS(=O)(=O)C1
|
CCC1(C)CCS(=O)(=O)C1
| true
|
CCC1(C)CCC(C)(C)C1
|
O=S1(=O)CCCC1
| 162.254
| 41.6688
| 1.2212
| 2
| 0
| 24
| 34.14
|
OCC(=C)N1C=CC(Cl)=C1
|
C=C(CO)n1ccc(Cl)c1
| false
|
CCC(C)C1CCC(C)C1
|
c1cc[nH]c1
| 157.6
| 41.8578
| 1.6045
| 2
| 1
| 18
| 25.16
|
CC1=CC(C#C)S(=O)(=O)C1
|
C#CC1C=C(C)CS1(=O)=O
| false
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)CC=CC1
| 156.206
| 40.1648
| 0.3629
| 2
| 0
| 18
| 34.14
|
NCC1CNC(=S)N2CC12
|
NCC1CNC(=S)N2CC12
| true
|
CCC1CCC(C)C2CC12
|
S=C1NCCC2CN12
| 157.242
| 43.6391
| -0.8664
| 2
| 2
| 21
| 41.06
|
O=S1(=O)CCCCCON1
|
O=S1(=O)CCCCCON1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)CCCCCON1
| 165.214
| 36.7255
| 0.0213
| 3
| 1
| 21
| 55.4
|
NC(=S)N1C2CC2CC1=C
|
C=C1CC2CC2N1C(N)=S
| false
|
CC(C)C1C(C)CC2CC21
|
C=C1CC2CC2N1
| 154.238
| 44.2764
| 0.8379
| 1
| 1
| 20
| 29.26
|
NC1=C(CNC(=S)N1)C#N
|
N#CC1=C(N)NC(=S)NC1
| false
|
CCC1CCC(C)CC1C
|
S=C1NC=CCN1
| 154.198
| 40.5628
| -0.84202
| 3
| 3
| 16
| 73.87
|
O=S1(=O)C2OC1C1OCC21
|
O=S1(=O)C2OC1C1OCC12
| false
|
CC1(C)C2CC1C1CCC12
|
O=S1(=O)C2OC1C1OCC12
| 162.166
| 30.8108
| -0.8878
| 4
| 0
| 16
| 52.6
|
CCC1=NC2=C(S1)N=CO2
|
CCc1nc2ocnc2s1
| false
|
CCC1CC2CCCC2C1
|
c1nc2scnc2o1
| 154.194
| 39.059
| 1.8467
| 4
| 0
| 16
| 38.92
|
CC1CC(O1)C1=NSC=N1
|
CC1CC(c2ncsn2)O1
| false
|
CC1CC(C2CCCC2)C1
|
c1nc(C2CCO2)ns1
| 156.21
| 37.814
| 1.388
| 4
| 0
| 18
| 35.01
|
N=CNS(=O)(=O)C#CC=O
|
N=CNS(=O)(=O)C#CC=O
| true
|
CCCCC(C)(C)CCC
| 160.154
| 34.6792
| -1.32733
| 4
| 2
| 14
| 87.09
|
|
COC(=O)N1C=CC(Cl)=C1
|
COC(=O)n1ccc(Cl)c1
| false
|
CCC(C)C1CCC(C)C1
|
c1cc[nH]c1
| 159.572
| 37.245
| 1.756
| 3
| 0
| 16
| 31.23
|
CC(C=O)=C1NNC(=S)N1
|
CC(C=O)=C1NNC(=S)N1
| true
|
CCC(C)C1CCC(C)C1
|
C=C1NNC(=S)N1
| 157.198
| 40.7691
| -0.6009
| 3
| 3
| 17
| 53.16
|
CC1=C(O)SC(=C1)[N+]([O-])=O
|
Cc1cc([N+](=O)[O-])sc1O
| false
|
CC(C)C1CC(C)C(C)C1
|
c1ccsc1
| 159.166
| 37.3752
| 1.67032
| 4
| 1
| 15
| 63.37
|
CC1=CC2=C(C=NS2)C=N1
|
Cc1cc2sncc2cn1
| false
|
CC1CCC2CCCC2C1
|
c1cc2sncc2cn1
| 150.206
| 42.152
| 1.99972
| 3
| 0
| 16
| 25.78
|
CC=NN=CCS(N)(=O)=O
|
CC=NN=CCS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 163.202
| 40.6322
| -0.6486
| 4
| 1
| 19
| 84.88
|
|
NCC1CS(=O)(=O)NC=N1
|
NCC1CS(=O)(=O)NC=N1
| true
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCN=CN1
| 163.202
| 38.2569
| -1.725
| 4
| 2
| 19
| 84.55
|
CC1C2C3CN3S(=O)(=O)N12
|
CC1C2C3CN3S(=O)(=O)N12
| true
|
CC1C2C3CC3C(C)(C)C12
|
O=S1(=O)N2CC2C2CN21
| 160.198
| 34.5028
| -0.9983
| 2
| 0
| 18
| 40.16
|
O=S1(=O)N=CN2CCCC12
|
O=S1(=O)N=CN2CCCC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)N=CN2CCCC21
| 160.198
| 37.1398
| -0.22
| 3
| 0
| 18
| 49.74
|
CC1CS(=O)(=O)CCCO1
|
CC1CS(=O)(=O)CCCO1
| true
|
CC1CCCCC(C)(C)C1
|
O=S1(=O)CCCOCC1
| 164.226
| 38.6848
| 0.21
| 3
| 0
| 22
| 43.37
|
CC(=C)OCC1=NSC=C1
|
C=C(C)OCc1ccsn1
| false
|
CC(C)CCC1CCCC1
|
c1cnsc1
| 155.222
| 41.717
| 2.1933
| 3
| 0
| 19
| 22.12
|
OC1=CN(CC=C)SC1=O
|
C=CCn1cc(O)c(=O)s1
| false
|
CCCC1CC(C)C(C)C1
|
O=c1cc[nH]s1
| 157.194
| 40.4408
| 0.8014
| 4
| 1
| 17
| 42.23
|
CC1=CCCS(=O)(=O)C=C1
|
CC1=CCCS(=O)(=O)C=C1
| true
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)C=CC=CCC1
| 158.222
| 41.3008
| 1.2649
| 2
| 0
| 20
| 34.14
|
NC1=NNC(C2CO2)=C1Cl
|
Nc1n[nH]c(C2CO2)c1Cl
| false
|
CC1CCC(C2CC2)C1C
|
c1cc(C2CO2)[nH]n1
| 159.576
| 36.7031
| 0.7166
| 3
| 2
| 16
| 67.23
|
CCC1=CC(Cl)=C(CN)N1
|
CCc1cc(Cl)c(CN)[nH]1
| false
|
CCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 158.632
| 43.0721
| 1.6892
| 1
| 2
| 21
| 41.81
|
O=S1(=O)CC2(CCNC2)N1
|
O=S1(=O)CC2(CCNC2)N1
| true
|
CC1(C)CC2(CCCC2)C1
|
O=S1(=O)CC2(CCNC2)N1
| 162.214
| 37.1402
| -1.3485
| 3
| 2
| 20
| 58.2
|
NN1CC(CC#C)NC1=S
|
C#CCC1CN(N)C(=S)N1
| false
|
CCCC1CC(C)C(C)C1
|
S=C1NCCN1
| 155.226
| 43.8651
| -0.5579
| 2
| 2
| 19
| 41.29
|
NC(=S)NC=NCCCO
|
NC(=S)NC=NCCCO
| true
|
CCCCCCCC(C)C
| 161.23
| 44.9829
| -0.7697
| 3
| 3
| 21
| 70.64
|
|
CCC1=CSC(OC=O)=N1
|
CCc1csc(OC=O)n1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 157.194
| 38.184
| 1.2407
| 4
| 0
| 17
| 39.19
|
ONC(=S)N1CCC2CC12
|
ONC(=S)N1CCC2CC21
| false
|
CCC(C)C1CCC2CC21
|
C1CC2CC2N1
| 158.226
| 40.7382
| 0.3443
| 2
| 2
| 20
| 35.5
|
CC1NC1S(=O)(=O)N(C)O
|
CC1NC1S(=O)(=O)N(C)O
| true
|
CC1CC1C(C)(C)C(C)C
|
C1CN1
| 166.202
| 34.855
| -1.045
| 4
| 2
| 20
| 79.55
|
CCC1=C(C#C)C(Cl)=CO1
|
C#Cc1c(Cl)coc1CC
| false
|
CCC1CCC(C)C1CC
|
c1ccoc1
| 154.596
| 41.031
| 2.4767
| 1
| 0
| 17
| 13.14
|
CC1=CC(=O)C2=CSC=C12
|
CC1=CC(=O)c2cscc21
| false
|
CC1CC(C)C2CCCC12
|
O=C1C=Cc2cscc21
| 150.202
| 42.3005
| 2.3477
| 2
| 0
| 16
| 17.07
|
O=CNCS(=O)(=O)C1CC1
|
O=CNCS(=O)(=O)C1CC1
| true
|
CCCCC(C)(C)C1CC1
|
C1CC1
| 163.198
| 36.0085
| -0.7329
| 3
| 1
| 19
| 63.24
|
CNC1=CC(Cl)=C(N1)C#C
|
C#Cc1[nH]c(NC)cc1Cl
| false
|
CCC1CC(C)C(CC)C1
|
c1cc[nH]c1
| 154.6
| 43.2844
| 1.6911
| 1
| 2
| 17
| 27.82
|
CC(O)C1CN1S(N)(=O)=O
|
CC(O)C1CN1S(N)(=O)=O
| true
|
CC(C)C1CC1C(C)(C)C
|
C1CN1
| 166.202
| 35.282
| -1.7451
| 3
| 2
| 20
| 83.4
|
NCC1=CCC2=NSN=C12
|
NCC1=CCc2nsnc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2nsnc2C1
| 153.21
| 40.6444
| 0.4363
| 4
| 1
| 17
| 51.8
|
COS(=O)(=O)C(C)=CCN
|
COS(=O)(=O)C(C)=CCN
| true
|
CCCC(C)C(C)(C)CC
| 165.214
| 38.7402
| -0.1749
| 4
| 1
| 21
| 69.39
|
|
OC1=C(O)C(CC=C)=NS1
|
C=CCc1nsc(O)c1O
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 157.194
| 39.3446
| 1.2828
| 4
| 2
| 17
| 53.35
|
CC1=CC=CC2=C1N=NS2
|
Cc1cccc2snnc12
| false
|
CC1CCCC2CCCC12
|
c1ccc2snnc2c1
| 150.206
| 42.152
| 1.99972
| 3
| 0
| 16
| 25.78
|
O=CC1=CSC(CC#C)=N1
|
C#CCc1nc(C=O)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 151.19
| 40.0385
| 1.1313
| 3
| 0
| 15
| 29.96
|
C=C1CC=CCNC(=S)N1
|
C=C1CC=CCNC(=S)N1
| true
|
CC1CCCCCC(C)C1
|
C=C1CC=CCNC(=S)N1
| 154.238
| 46.6334
| 0.9241
| 1
| 2
| 20
| 24.06
|
O=S1(=O)OCCC1CC#C
|
C#CCC1CCOS1(=O)=O
| false
|
CCCC1CCCC1(C)C
|
O=S1(=O)CCCO1
| 160.194
| 36.7268
| 0.1284
| 3
| 0
| 18
| 43.37
|
CC1CC2=C(C1)C(Cl)=CS2
|
CC1Cc2scc(Cl)c2C1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c(s1)CCC2
| 172.68
| 45.901
| 3.1362
| 1
| 0
| 19
| 0
|
NC1=C(N)C(Cl)=C(O1)C=C
|
C=Cc1oc(N)c(N)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1ccoc1
| 158.588
| 42.6338
| 1.7404
| 3
| 2
| 17
| 65.18
|
CC1=CC2=C(S1)C=C(O)S2
|
Cc1cc2sc(O)cc2s1
| false
|
CC1CC2CC(C)CC2C1
|
c1cc2sccc2s1
| 170.258
| 46.1038
| 2.97682
| 3
| 1
| 16
| 20.23
|
CN=C1N=C(SN1C)C=O
|
CN=c1nc(C=O)sn1C
| false
|
CCC1CC(C)C(CC)C1
|
N=c1ncs[nH]1
| 157.198
| 37.9595
| -0.1754
| 5
| 0
| 17
| 47.25
|
CC1N2C(=CSC2=N)C1=O
|
CC1C(=O)c2csc(=N)n21
| false
|
CC1CCC2C(C)C(C)C12
|
N=c1scc2n1CC2=O
| 154.194
| 37.2052
| 0.78637
| 4
| 1
| 16
| 45.85
|
CC1=CC=C(Cl)C(=O)N1N
|
Cc1ccc(Cl)c(=O)n1N
| false
|
CC1CCC(C)C(C)C1C
|
O=c1cccc[nH]1
| 158.588
| 40.5994
| 0.52392
| 3
| 1
| 17
| 48.02
|
CC(C)=C1NC(=S)NN=C1
|
CC(C)=C1C=NNC(=S)N1
| false
|
CC1CCCC(C(C)C)C1
|
C=C1C=NNC(=S)N1
| 155.226
| 45.7354
| 0.7438
| 2
| 2
| 19
| 36.42
|
NC1=C2OC=C(O)C2=CS1
|
Nc1scc2c(O)coc12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2cscc2o1
| 155.178
| 40.1682
| 1.7821
| 4
| 2
| 15
| 59.39
|
CCOC1=NC=NS1(=O)=O
|
CCOC1=NC=NS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)C=NC=N1
| 162.17
| 36.4728
| -0.2494
| 4
| 0
| 16
| 68.09
|
O=COC1C=CCS1(=O)=O
|
O=COC1C=CCS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)CC=CC1
| 162.166
| 33.8638
| -0.5299
| 4
| 0
| 16
| 60.44
|
CNCC1=CC(C)=C(N)S1
|
CNCc1cc(C)c(N)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 156.254
| 46.2321
| 1.35812
| 3
| 2
| 22
| 38.05
|
OC(=O)C=CC1=NC=CS1
|
O=C(O)C=Cc1nccs1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 155.178
| 38.7838
| 1.2409
| 3
| 1
| 15
| 50.19
|
CC1=C(SC(=N)N1N)C=C
|
C=Cc1sc(=N)n(N)c1C
| false
|
CCC1CC(C)C(C)C1C
|
N=c1[nH]ccs1
| 155.226
| 43.1421
| 0.69429
| 4
| 2
| 19
| 54.8
|
CNS(=O)(=O)N(O)C(C)C
|
CNS(=O)(=O)N(O)C(C)C
| true
|
CCC(C)(C)C(C)C(C)C
| 168.218
| 36.741
| -0.4498
| 3
| 2
| 22
| 69.64
|
|
C#CC1=CC(=CS1)C1CN1
|
C#Cc1cc(C2CN2)cs1
| false
|
CCC1CCC(C2CC2)C1
|
c1cc(C2CN2)cs1
| 149.218
| 42.9977
| 1.3737
| 2
| 1
| 17
| 21.94
|
NC(=O)C=CC1=CSC=N1
|
NC(=O)C=Cc1cscn1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 154.194
| 40.3424
| 0.6416
| 3
| 1
| 16
| 55.98
|
CCC=CC1=C(C)C=CS1
|
CCC=Cc1sccc1C
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 152.262
| 48.381
| 3.47972
| 1
| 0
| 22
| 0
|
CC1CC11COS(=O)(=O)N1
|
CC1CC12COS(=O)(=O)N2
| false
|
CC1CC12CCC(C)(C)C2
|
O=S1(=O)NC2(CC2)CO1
| 163.198
| 34.5195
| -0.3704
| 3
| 1
| 19
| 55.4
|
CC=CC1=NSC(=C1)C#N
|
CC=Cc1cc(C#N)sn1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 150.206
| 41.537
| 2.04788
| 3
| 0
| 16
| 36.68
|
CN(CC=C)C1=NC=CS1
|
C=CCN(C)c1nccs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 154.238
| 45.581
| 1.7653
| 3
| 0
| 20
| 16.13
|
CC(C)CC1=C(C)N=NS1
|
Cc1nnsc1CC(C)C
| false
|
CC(C)CC1CCCC1C
|
c1csnn1
| 156.254
| 43.188
| 2.04502
| 3
| 0
| 22
| 25.78
|
CC1=CSC=C1CC1CN1
|
Cc1cscc1CC1CN1
| false
|
CC1CCCC1CC1CC1
|
c1cc(CC2CN2)cs1
| 153.25
| 44.5507
| 1.57082
| 2
| 1
| 21
| 21.94
|
O=C1NNCC2=NSC=C12
|
O=C1NNCc2nscc21
| false
|
CC1CCCC2CCCC12
|
O=C1NNCc2nscc21
| 155.182
| 36.4199
| -0.1089
| 4
| 2
| 15
| 54.02
|
CNCC#CS(=O)(=O)C#C
|
C#CS(=O)(=O)C#CCNC
| false
|
CCCCCC(C)(C)CC
| 157.194
| 39.4555
| -0.8278
| 3
| 1
| 17
| 46.17
|
|
CC1=CN2SC=NC2=C1C
|
Cc1cn2scnc2c1C
| false
|
CC1CC2CCCC2C1C
|
c1cc2ncsn2c1
| 152.222
| 42.543
| 2.01264
| 3
| 0
| 18
| 17.3
|
CN(C)C1=C(C)SC=C1O
|
Cc1scc(O)c1N(C)C
| false
|
CC(C)C1C(C)CCC1C
|
c1ccsc1
| 157.238
| 45.0478
| 1.82812
| 3
| 1
| 21
| 23.47
|
COCC1=C(N)C(Cl)=CO1
|
COCc1occ(Cl)c1N
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 161.588
| 38.8434
| 1.6616
| 3
| 1
| 18
| 48.39
|
O=C1OC2=C(CCCN2)S1
|
O=c1oc2c(s1)CCCN2
| false
|
CC1CC2CCCCC2C1
|
O=c1oc2c(s1)CCCN2
| 157.194
| 39.6657
| 1.0594
| 4
| 1
| 17
| 42.24
|
C=C1CS(=O)(=O)CC1C=O
|
C=C1CS(=O)(=O)CC1C=O
| true
|
CCC1CC(C)(C)CC1C
|
C=C1CCS(=O)(=O)C1
| 160.194
| 37.3478
| -0.2139
| 3
| 0
| 18
| 51.21
|
CNNS(=O)(=O)C(=C)CO
|
C=C(CO)S(=O)(=O)NNC
| false
|
CCCC(C)(C)C(C)CC
| 166.202
| 37.341
| -1.4538
| 4
| 3
| 20
| 78.43
|
|
CON1N=CC(Cl)=CC1=N
|
COn1ncc(Cl)cc1=N
| false
|
CCC1CCC(C)CC1C
|
N=c1cccn[nH]1
| 159.576
| 35.5957
| 0.07437
| 4
| 1
| 16
| 50.9
|
CCC(CS(N)(=O)=O)NC
|
CCC(CS(N)(=O)=O)NC
| true
|
CCC(CC)CC(C)(C)C
| 166.246
| 41.1129
| -0.7271
| 3
| 2
| 24
| 72.19
|
|
NC(=CS(N)(=O)=O)C1CO1
|
NC(=CS(N)(=O)=O)C1CO1
| true
|
CC(CC(C)(C)C)C1CC1
|
C1CO1
| 164.186
| 35.1176
| -1.5262
| 4
| 2
| 18
| 98.71
|
CCC(=O)CCS(C)(=O)=O
|
CCC(=O)CCS(C)(=O)=O
| true
|
CCC(C)CCC(C)(C)C
| 164.226
| 39.6258
| 0.4002
| 3
| 0
| 22
| 51.21
|
|
NC1C(O)C2CN2S1(=O)=O
|
NC1C(O)C2CN2S1(=O)=O
| true
|
CC1C2CC2C(C)(C)C1C
|
O=S1(=O)CCC2CN21
| 164.186
| 33.396
| -2.3403
| 4
| 2
| 18
| 83.4
|
CC1=CCNC(=S)N1C=N
|
CC1=CCNC(=S)N1C=N
| true
|
CCC1C(C)CCCC1C
|
S=C1NC=CCN1
| 155.226
| 44.9804
| 0.68737
| 2
| 2
| 19
| 39.12
|
NN1CC(=C)CN(O)C1=S
|
C=C1CN(N)C(=S)N(O)C1
| false
|
CC1CC(C)C(C)C(C)C1
|
C=C1CNC(=S)NC1
| 159.214
| 41.1239
| -0.292
| 3
| 2
| 19
| 52.73
|
CNCC1=COC(C)=C1Cl
|
CNCc1coc(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 159.616
| 41.2187
| 1.96082
| 2
| 1
| 20
| 25.17
|
CCCC1=CSC(=C1)C#N
|
CCCc1csc(C#N)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 151.234
| 43.029
| 2.57228
| 2
| 0
| 19
| 23.79
|
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