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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COC=CC=CS(N)(=O)=O
|
COC=CC=CS(N)(=O)=O
| true
|
CCCCCCC(C)(C)C
| 163.198
| 38.3962
| -0.0513
| 3
| 1
| 19
| 69.39
|
|
NC1=C(C2CO2)C(Cl)=CS1
|
Nc1scc(Cl)c1C1CO1
| false
|
CC1CCC(C)C1C1CC1
|
c1cc(C2CO2)cs1
| 175.64
| 42.4344
| 2.055
| 3
| 1
| 16
| 38.55
|
CCC1=C(C=NS1)C(C)=O
|
CCc1sncc1C(C)=O
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 155.222
| 41.4965
| 1.9081
| 3
| 0
| 19
| 29.96
|
CS(=O)(=O)OC(=C)CCO
|
C=C(CCO)OS(C)(=O)=O
| false
|
CCCC(C)CC(C)(C)C
| 166.198
| 36.7716
| -0.1413
| 4
| 1
| 20
| 63.6
|
|
CC(=C)C=CC1=NSN=N1
|
C=C(C)C=Cc1nnsn1
| false
|
CC(C)CCC1CCCC1
|
c1nnsn1
| 153.21
| 41.552
| 1.5224
| 4
| 0
| 17
| 38.67
|
CC(O)S(=O)(=O)NC(C)=N
|
CC(=N)NS(=O)(=O)C(C)O
| false
|
CC(C)CC(C)(C)C(C)C
| 166.202
| 37.137
| -0.75873
| 4
| 3
| 20
| 90.25
|
|
NC1CCC2C1OS2(=O)=O
|
NC1CCC2C1OS2(=O)=O
| true
|
CC1CCC2C1CC2(C)C
|
O=S1(=O)OC2CCCC21
| 163.198
| 34.7902
| -0.7953
| 4
| 1
| 19
| 69.39
|
CS(=O)(=O)C(=C)CC1CN1
|
C=C(CC1CN1)S(C)(=O)=O
| false
|
CC(CC1CC1)C(C)(C)C
|
C1CN1
| 161.226
| 40.3915
| -0.0934
| 3
| 1
| 21
| 56.08
|
CC1(COCS1(=O)=O)C#C
|
C#CC1(C)COCS1(=O)=O
| false
|
CCC1(C)CCCC1(C)C
|
O=S1(=O)CCOC1
| 160.194
| 36.9768
| -0.2192
| 3
| 0
| 18
| 43.37
|
CC=NN1SC(=O)C(N)=C1
|
CC=Nn1cc(N)c(=O)s1
| false
|
CCCC1CC(C)C(C)C1
|
O=c1cc[nH]s1
| 157.198
| 42.5554
| 0.3458
| 5
| 1
| 17
| 60.38
|
S=C1NC(C2CN2)C2CN12
|
S=C1NC(C2CN2)C2CN12
| true
|
CC1CC(C2CC2)C2CC12
|
S=C1NC(C2CN2)C2CN12
| 155.226
| 41.8064
| -1.1009
| 2
| 2
| 19
| 36.98
|
NC1=C2C(=O)CC2=C(O)S1
|
Nc1sc(O)c2c1C(=O)C2
| false
|
CC1CC(C)C2C(C)CC12
|
O=C1Cc2cscc21
| 155.178
| 38.4307
| 0.7747
| 4
| 2
| 15
| 63.32
|
CC(=C)S(=O)(=O)C(=N)NO
|
C=C(C)S(=O)(=O)C(=N)NO
| false
|
CCC(C)C(C)(C)C(C)C
| 164.186
| 36.3827
| -0.15163
| 4
| 3
| 18
| 90.25
|
|
NN1C=C(Cl)C(O)=C1C=C
|
C=Cc1c(O)c(Cl)cn1N
| false
|
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 158.588
| 41.3482
| 1.2039
| 3
| 2
| 17
| 51.18
|
CN1SC=C(C2CC2)C1=O
|
Cn1scc(C2CC2)c1=O
| false
|
CC1CCC(C2CC2)C1C
|
O=c1[nH]scc1C1CC1
| 155.222
| 41.535
| 1.3242
| 3
| 0
| 19
| 22
|
CCS(=O)(=O)C(NC)C=C
|
C=CC(NC)S(=O)(=O)CC
| false
|
CCC(CC)C(C)(C)CC
| 163.242
| 42.5055
| 0.1526
| 3
| 1
| 23
| 46.17
|
|
CC1=CSN(C=C)C1=NN
|
C=Cn1scc(C)c1=NN
| false
|
CCC1CCC(C)C1CC
|
N=c1ccs[nH]1
| 155.226
| 43.1834
| 0.73292
| 4
| 1
| 19
| 43.31
|
CC1(CC(N)C1)NC(N)=S
|
CC1(NC(N)=S)CC(N)C1
| false
|
CC(C)CC1(C)CC(C)C1
|
C1CCC1
| 159.258
| 45.5355
| -0.3006
| 2
| 3
| 23
| 64.07
|
CCC(O)C1CN1C(N)=S
|
CCC(O)C1CN1C(N)=S
| true
|
CCC(C)C1CC1C(C)C
|
C1CN1
| 160.242
| 43.5772
| -0.3149
| 2
| 2
| 22
| 49.26
|
CC=C(C)C(O)S(O)(=O)=O
|
CC=C(C)C(O)S(=O)(=O)O
| false
|
CCC(C)C(C)C(C)(C)C
| 166.198
| 36.9864
| 0.1588
| 3
| 2
| 20
| 74.6
|
|
CCN(C)N1C=CSC1=N
|
CCN(C)n1ccsc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1[nH]ccs1
| 157.242
| 42.8457
| 0.61677
| 4
| 1
| 21
| 32.02
|
CC1(CS(=O)(=O)C1)NN=C
|
C=NNC1(C)CS(=O)(=O)C1
| false
|
CCCC1(C)CC(C)(C)C1
|
O=S1(=O)CCC1
| 162.214
| 39.7435
| -0.6213
| 4
| 1
| 20
| 58.53
|
OCC1=C(O)SC(C=C)=C1
|
C=Cc1cc(CO)c(O)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 156.206
| 41.9976
| 1.589
| 3
| 2
| 18
| 40.46
|
COCC1=C2NCC2=NS1
|
COCc1snc2c1NC2
| false
|
CCCC1CCC2CCC12
|
c1snc2c1NC2
| 156.21
| 40.1537
| 1.215
| 4
| 1
| 18
| 34.15
|
CC1=C(N)N=C(N)S1(=O)=O
|
CC1=C(N)N=C(N)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
O=S1(=O)C=CN=C1
| 161.186
| 37.4296
| -1.1228
| 5
| 2
| 17
| 98.54
|
CCNCCNC(=S)NC
|
CCNCCNC(=S)NC
| true
|
CCCCCCC(C)CC
| 161.274
| 48.2041
| -0.3102
| 2
| 3
| 25
| 36.09
|
|
C(CC1=NC=NS1)C1CO1
|
c1nsc(CCC2CO2)n1
| false
|
C1CCC(CCC2CC2)C1
|
c1nsc(CCC2CO2)n1
| 156.21
| 37.97
| 0.8695
| 4
| 0
| 18
| 38.31
|
NC1=CN=C(CO)C=C1Cl
|
Nc1cnc(CO)cc1Cl
| false
|
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 158.588
| 39.5822
| 0.8095
| 3
| 2
| 17
| 59.14
|
CN1CC(ONC1=S)C#C
|
C#CC1CN(C)C(=S)NO1
| false
|
CCC1CCC(C)C(C)C1
|
S=C1NCCON1
| 156.21
| 42.0697
| -0.2603
| 2
| 1
| 18
| 24.5
|
O=S1(=O)OC2C3CN3CC12
|
O=S1(=O)OC2C3CN3CC21
| false
|
CC1(C)CC2C3CC3CC21
|
O=S1(=O)OC2C3CN3CC21
| 161.182
| 32.9418
| -1.2186
| 4
| 0
| 17
| 46.38
|
O=S1(=O)NN=CCC2NC12
|
O=S1(=O)NN=CCC2NC21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)NN=CCC2NC21
| 161.186
| 35.8762
| -1.4068
| 4
| 2
| 17
| 80.47
|
CC(C)=NN1N=CSC1=O
|
CC(C)=Nn1ncsc1=O
| false
|
CC(C)CC1CCCC1C
|
O=c1[nH]ncs1
| 157.198
| 40.555
| 0.5487
| 5
| 0
| 17
| 47.25
|
CC(C)(O)C1=C(Cl)C=NO1
|
CC(C)(O)c1oncc1Cl
| false
|
CC1CCCC1C(C)(C)C
|
c1cnoc1
| 161.588
| 36.7578
| 1.5554
| 3
| 1
| 18
| 46.26
|
CCC(O)C1=NC(C)=CS1
|
CCC(O)c1nc(C)cs1
| false
|
CCC(C)C1CCC(C)C1
|
c1cscn1
| 157.238
| 42.1018
| 1.89492
| 3
| 1
| 21
| 33.12
|
C=C(C1CN1)C1=CSC=C1
|
C=C(c1ccsc1)C1CN1
| false
|
CC(C1CCCC1)C1CC1
|
C=C(c1ccsc1)C1CN1
| 151.234
| 45.1437
| 1.7331
| 2
| 1
| 19
| 21.94
|
O=C1CCNNS(=O)(=O)C1
|
O=C1CCNNS(=O)(=O)C1
| true
|
CC1CCCCC(C)(C)C1
|
O=C1CCNNS(=O)(=O)C1
| 164.186
| 34.5492
| -1.6168
| 4
| 2
| 18
| 75.27
|
OC1C2COCS(=O)(=O)C12
|
O=S1(=O)COCC2C(O)C21
| false
|
CC1C2CCCC(C)(C)C12
|
O=S1(=O)COCC2CC21
| 164.182
| 33.0236
| -1.2518
| 4
| 1
| 18
| 63.6
|
NN=C1CC2=NSC=C2O1
|
NN=C1Cc2nscc2O1
| false
|
CCC1CC2CCCC2C1
|
N=C1Cc2nscc2O1
| 155.182
| 38.0684
| 0.3502
| 5
| 1
| 15
| 60.5
|
NNC(=S)N1C=CCC=C1
|
NNC(=S)N1C=CCC=C1
| true
|
CCC(C)C1CCCCC1
|
C1=CNC=CC1
| 155.226
| 44.6571
| 0.4677
| 2
| 2
| 19
| 41.29
|
CC1=COC2=C1C(N)=NS2
|
Cc1coc2snc(N)c12
| false
|
CC1CCC2CCC(C)C12
|
c1cc2cnsc2o1
| 154.194
| 41.0354
| 1.77992
| 4
| 1
| 16
| 52.05
|
CN1CC=C(CN)NC1=S
|
CN1CC=C(CN)NC1=S
| true
|
CCC1CCC(C)C(C)C1
|
S=C1NC=CCN1
| 157.242
| 45.5011
| -0.3511
| 2
| 2
| 21
| 41.29
|
CNC1=C(Cl)C(CN)=CO1
|
CNc1occ(CN)c1Cl
| false
|
CCC1CCC(CC)C1C
|
c1ccoc1
| 160.604
| 41.1561
| 1.4334
| 3
| 2
| 19
| 51.19
|
C=CC1=NSC2=C1C=NO2
|
C=Cc1nsc2oncc12
| false
|
CCC1CCC2CCCC12
|
c1noc2sncc12
| 152.178
| 39.772
| 1.9273
| 4
| 0
| 14
| 38.92
|
CC1=NOC(CC=C)=C1Cl
|
C=CCc1onc(C)c1Cl
| false
|
CCCC1CCC(C)C1C
|
c1cnoc1
| 157.6
| 40.151
| 2.36492
| 2
| 0
| 18
| 26.03
|
CC1CN1C1=CC(=O)NS1
|
CC1CN1c1cc(=O)[nH]s1
| false
|
CC1CCC(C2CC2C)C1
|
O=c1cc(N2CC2)s[nH]1
| 156.21
| 41.7477
| 0.6449
| 3
| 1
| 18
| 35.87
|
CN=C1SC=C2NCCN12
|
CN=c1scc2n1CCN2
| false
|
CCC1CCC2CCCC12
|
N=c1scc2n1CCN2
| 155.226
| 42.2857
| 0.5056
| 4
| 1
| 19
| 29.32
|
CC(NC(N)=S)C(C)(C)O
|
CC(NC(N)=S)C(C)(C)O
| true
|
CC(C)CC(C)C(C)(C)C
| 162.258
| 45.6809
| -0.021
| 2
| 3
| 24
| 58.28
|
|
CC1OC2=C(SN=C12)C=C
|
C=Cc1snc2c1OC2C
| false
|
CCC1CCC2C(C)CC12
|
c1snc2c1OC2
| 153.206
| 41.248
| 2.2395
| 3
| 0
| 17
| 22.12
|
ON1CC=C(C#C)S1(=O)=O
|
C#CC1=CCN(O)S1(=O)=O
| false
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)C=CCN1
| 159.166
| 34.3283
| -0.4619
| 3
| 1
| 15
| 57.61
|
CON(C(C)C)C(=S)NN
|
CON(C(=S)NN)C(C)C
| false
|
CCC(C)C(CC)C(C)C
| 163.246
| 43.9051
| 0.0064
| 3
| 2
| 23
| 50.52
|
|
OCC(=C)C1=CNSC1=N
|
C=C(CO)c1c[nH]sc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1cc[nH]s1
| 156.21
| 40.6442
| 0.56117
| 3
| 3
| 18
| 59.87
|
ON1C2CCC=C2NC1=S
|
ON1C(=S)NC2=CCCC21
| false
|
CC1CC2CCCC2C1C
|
S=C1NC2=CCCC2N1
| 156.21
| 40.4642
| 0.612
| 2
| 2
| 18
| 35.5
|
NC1=NC=C2N1SC=C2Cl
|
Nc1ncc2c(Cl)csn12
| false
|
CC1CCC2C(C)CCC12
|
c1cc2cncn2s1
| 173.628
| 42.4914
| 1.6314
| 4
| 1
| 14
| 43.32
|
ON(CC=C)C(=S)N1CC1
|
C=CCN(O)C(=S)N1CC1
| false
|
CCCC(C)C(C)C1CC1
|
C1CN1
| 158.226
| 42.8605
| 0.4641
| 2
| 1
| 20
| 26.48
|
O=CCNNS(=O)(=O)C#C
|
C#CS(=O)(=O)NNCC=O
| false
|
CCCCCC(C)(C)CC
| 162.17
| 34.9552
| -1.8
| 4
| 2
| 16
| 75.27
|
|
NC1CCS(=O)(=O)NC=C1
|
NC1C=CNS(=O)(=O)CC1
| false
|
CC1CCCC(C)(C)CC1
|
O=S1(=O)CCCC=CN1
| 162.214
| 38.6549
| -0.8495
| 3
| 2
| 20
| 72.19
|
NC1C=CS(=O)(=O)NC1=N
|
N=C1NS(=O)(=O)C=CC1N
| false
|
CC1CCC(C)(C)CC1C
|
N=C1CC=CS(=O)(=O)N1
| 161.186
| 36.8976
| -1.26233
| 4
| 3
| 17
| 96.04
|
CC1=C(CC(N)=O)N=CS1
|
Cc1scnc1CC(N)=O
| false
|
CC(C)CC1CCCC1C
|
c1cscn1
| 156.21
| 39.7494
| 0.47932
| 3
| 1
| 18
| 55.98
|
N=C1SN2C3CC3OC2=N1
|
N=c1nc2n(s1)C1CC1O2
| false
|
CC1CC2CC3CC3C2C1
|
N=c1nc2n(s1)C1CC1O2
| 155.182
| 34.0287
| 0.12987
| 5
| 1
| 15
| 50.9
|
C=NN1C(=C)C=NS1(=O)=O
|
C=NN1C(=C)C=NS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
C=C1C=NS(=O)(=O)N1
| 159.17
| 37.9398
| -0.2531
| 3
| 0
| 15
| 62.1
|
ON1CC2CC=NN2C1=S
|
ON1CC2CC=NN2C1=S
| true
|
CC1CC2CCCC2C1C
|
S=C1NCC2CC=NN12
| 157.198
| 39.8265
| 0.0362
| 3
| 1
| 17
| 39.07
|
CC=C1NC(=S)N(N)C=C1
|
CC=C1C=CN(N)C(=S)N1
| false
|
CCC1CCC(C)C(C)C1
|
C=C1C=CNC(=S)N1
| 155.226
| 44.6571
| 0.4677
| 2
| 2
| 19
| 41.29
|
O=S1(=O)NC=NNCC=C1
|
O=S1(=O)C=CCNN=CN1
| false
|
CC1(C)CCCCCCC1
|
O=S1(=O)C=CCNN=CN1
| 161.186
| 37.6902
| -1.034
| 4
| 2
| 17
| 70.56
|
CC1C2C(N)CNC(=S)N12
|
CC1C2C(N)CNC(=S)N12
| true
|
CC1CCC(C)C2C(C)C12
|
S=C1NCCC2CN12
| 157.242
| 43.6651
| -0.7255
| 2
| 2
| 21
| 41.06
|
C=CC1=C(C=O)C(=O)NS1
|
C=Cc1s[nH]c(=O)c1C=O
| false
|
CCC1CCC(C)C1CC
|
O=c1ccs[nH]1
| 155.178
| 40.4182
| 0.8919
| 3
| 1
| 15
| 49.93
|
NN=C1COC2=C1C=NS2
|
NN=C1COc2sncc21
| false
|
CCC1CCC2CCCC12
|
N=C1COc2sncc21
| 155.182
| 38.3334
| 0.1983
| 5
| 1
| 15
| 60.5
|
OCC1=C(NC=N)SN=C1
|
N=CNc1sncc1CO
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.198
| 40.4432
| 0.65437
| 4
| 3
| 17
| 69
|
OCC1CNCS(=O)(=O)C1
|
O=S1(=O)CNCC(CO)C1
| false
|
CCC1CCCC(C)(C)C1
|
O=S1(=O)CCCNC1
| 165.214
| 37.2323
| -1.4296
| 4
| 2
| 21
| 66.4
|
CC1CC1C(=C)S(C)(=O)=O
|
C=C(C1CC1C)S(C)(=O)=O
| false
|
CC1CC1C(C)C(C)(C)C
|
C1CC1
| 160.238
| 41.2548
| 1.2007
| 2
| 0
| 22
| 34.14
|
CS(=O)(=O)C1(CC#C)CN1
|
C#CCC1(S(C)(=O)=O)CN1
| false
|
CCCC1(C(C)(C)C)CC1
|
C1CN1
| 159.21
| 39.0275
| -0.6462
| 3
| 1
| 19
| 56.08
|
CC(=C)CC1=CSC=C1Cl
|
C=C(C)Cc1cscc1Cl
| false
|
CC(C)CC1CCCC1C
|
c1ccsc1
| 172.68
| 47.847
| 3.5201
| 1
| 0
| 19
| 0
|
CCC1=C(SC(=O)N1)N=N
|
CCc1[nH]c(=O)sc1N=N
| false
|
CCC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 157.198
| 39.1254
| 1.66127
| 4
| 2
| 17
| 69.07
|
CC1=NSC(=C1N)[N+]([O-])=O
|
Cc1nsc([N+](=O)[O-])c1N
| false
|
CC(C)C1CCC(C)C1C
|
c1cnsc1
| 159.17
| 37.9178
| 0.94192
| 5
| 1
| 15
| 82.05
|
NCC1=NN2C=CSC2=C1
|
NCc1cc2sccn2n1
| false
|
CCC1CC2CCCC2C1
|
c1cc2sccn2n1
| 153.21
| 40.9604
| 0.8545
| 4
| 1
| 17
| 43.32
|
CC(O)C1=C(Cl)C(C)=CN1
|
Cc1c[nH]c(C(C)O)c1Cl
| false
|
CC(C)C1CCC(C)C1C
|
c1cc[nH]c1
| 159.616
| 41.1735
| 2.02982
| 1
| 2
| 20
| 36.02
|
NC(=S)N1CC1C=CCO
|
NC(=S)N1CC1C=CCO
| true
|
CCCCC1CC1C(C)C
|
C1CN1
| 158.226
| 43.5052
| -0.5373
| 2
| 2
| 20
| 49.26
|
NS(=O)(=O)C(CC#C)C=C
|
C#CCC(C=C)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 159.21
| 40.5422
| -0.1472
| 2
| 1
| 19
| 60.16
|
|
CN(C1CCC1=O)C(N)=S
|
CN(C(N)=S)C1CCC1=O
| false
|
CC(C)C(C)C1CCC1C
|
O=C1CCC1
| 158.226
| 42.5774
| -0.1067
| 2
| 1
| 20
| 46.33
|
CC(N)(CS(N)(=O)=O)C=C
|
C=CC(C)(N)CS(N)(=O)=O
| false
|
CCC(C)(C)CC(C)(C)C
| 164.23
| 40.7636
| -0.8217
| 3
| 2
| 22
| 86.18
|
|
NC1=CC=C(S1)C(O)C#N
|
N#CC(O)c1ccc(N)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 154.194
| 39.3042
| 0.88728
| 4
| 2
| 16
| 70.04
|
CC(=C)OC1=CC(Cl)=CO1
|
C=C(C)Oc1cc(Cl)co1
| false
|
CC(C)CC1CCC(C)C1
|
c1ccoc1
| 158.584
| 39.16
| 2.8454
| 2
| 0
| 17
| 22.37
|
C=CC1=CSC2=C1N=CO2
|
C=Cc1csc2ocnc12
| false
|
CCC1CCC2CCCC12
|
c1nc2ccsc2o1
| 151.19
| 41.977
| 2.5323
| 3
| 0
| 15
| 26.03
|
CCC1=NOC2=C1C=NS2
|
CCc1noc2sncc12
| false
|
CCC1CCC2CCCC12
|
c1noc2sncc12
| 154.194
| 39.059
| 1.8467
| 4
| 0
| 16
| 38.92
|
CC=CS(=O)(=O)C(=C)C=O
|
C=C(C=O)S(=O)(=O)C=CC
| false
|
CCCC(C)(C)C(C)CC
| 160.194
| 38.9378
| 0.6474
| 3
| 0
| 18
| 51.21
|
|
C#CC1=CC=C(S1)C1CN1
|
C#Cc1ccc(C2CN2)s1
| false
|
CCC1CCC(C2CC2)C1
|
c1csc(C2CN2)c1
| 149.218
| 42.9977
| 1.3737
| 2
| 1
| 17
| 21.94
|
CCNC1=C(C)C(Cl)=CN1
|
CCNc1[nH]cc(Cl)c1C
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 158.632
| 44.7034
| 2.40832
| 1
| 2
| 21
| 27.82
|
OCC1CNC=CS1(=O)=O
|
O=S1(=O)C=CNCC1CO
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)C=CNCC1
| 163.198
| 36.9363
| -1.1635
| 4
| 2
| 19
| 66.4
|
CCCC1=CCS(=O)(=O)O1
|
CCCC1=CCS(=O)(=O)O1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CC=CO1
| 162.21
| 37.8628
| 1.0304
| 3
| 0
| 20
| 43.37
|
C#CCCNC1=CC=CS1
|
C#CCCNc1cccs1
| false
|
CCCCCC1CCCC1
|
c1ccsc1
| 151.234
| 46.2587
| 2.1833
| 2
| 1
| 19
| 12.03
|
CC#CC1=C(O)C(Cl)=CN1
|
CC#Cc1[nH]cc(Cl)c1O
| false
|
CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 155.584
| 40.0195
| 1.7451
| 1
| 2
| 16
| 36.02
|
OC1=CSN=C1C=CC=C
|
C=CC=Cc1nscc1O
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 153.206
| 43.0098
| 2.0479
| 3
| 1
| 17
| 33.12
|
CN(C(N)=S)C1(C)CCC1
|
CN(C(N)=S)C1(C)CCC1
| true
|
CC(C)C(C)C1(C)CCC1
|
C1CCC1
| 158.27
| 46.8044
| 1.1044
| 1
| 1
| 24
| 29.26
|
CC1=CC2=C(C)SN=C2N1
|
Cc1cc2c(C)snc2[nH]1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2csnc2[nH]1
| 152.222
| 43.4447
| 2.24124
| 2
| 1
| 18
| 28.68
|
CC(N)C1=CSN=C1NO
|
CC(N)c1csnc1NO
| false
|
CCC1CCCC1C(C)C
|
c1cnsc1
| 159.214
| 40.1256
| 0.9639
| 5
| 3
| 19
| 71.17
|
CC(=O)C1=C(C)SC(=O)N1
|
CC(=O)c1[nH]c(=O)sc1C
| false
|
CC1CC(C)C(C(C)C)C1
|
O=c1[nH]ccs1
| 157.194
| 39.6812
| 0.94742
| 3
| 1
| 17
| 49.93
|
CC1OCCC2=NSC=C12
|
CC1OCCc2nscc21
| false
|
CC1CCCC2CCCC12
|
c1snc2c1COCC2
| 155.222
| 40.185
| 1.7768
| 3
| 0
| 19
| 22.12
|
CN1C(=C)C2CCN2C1=S
|
C=C1C2CCN2C(=S)N1C
| false
|
CC1C(C)C2CCC2C1C
|
C=C1NC(=S)N2CCC12
| 154.238
| 44.612
| 0.8047
| 1
| 0
| 20
| 6.48
|
O=S1(=O)C=CC2NN=CC12
|
O=S1(=O)C=CC2NN=CC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)C=CC2NN=CC21
| 158.182
| 37.2635
| -0.7453
| 4
| 1
| 16
| 58.53
|
CC1=C(SN=C1)C(C)(C)N
|
Cc1cnsc1C(C)(C)N
| false
|
CC1CCCC1C(C)(C)C
|
c1cnsc1
| 156.254
| 44.0644
| 1.64532
| 3
| 1
| 22
| 38.91
|
NC(=S)NC(=C)C1(O)CC1
|
C=C(NC(N)=S)C1(O)CC1
| false
|
CC(C)CC(C)C1(C)CC1
|
C1CC1
| 158.226
| 43.2449
| -0.1418
| 2
| 3
| 20
| 58.28
|
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