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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ON=C1CN=C2SNC=C12
|
ON=C1CN=C2SNC=C12
| true
|
CCC1CCC2CCCC12
|
N=C1CN=C2SNC=C12
| 155.182
| 40.3332
| 0.364
| 5
| 2
| 15
| 56.98
|
CN1SC=C(C2CN2)C1=O
|
Cn1scc(C2CN2)c1=O
| false
|
CC1CCC(C2CC2)C1C
|
O=c1[nH]scc1C1CN1
| 156.21
| 40.3037
| 0.0911
| 4
| 1
| 18
| 43.94
|
CN(C)C(=S)N(N)CCO
|
CN(C)C(=S)N(N)CCO
| true
|
CCCC(C)C(C)C(C)C
| 163.246
| 44.2642
| -0.9991
| 3
| 2
| 23
| 52.73
|
|
CC1=C(Cl)C(Cl)=C(CO)N1
|
Cc1[nH]c(CO)c(Cl)c1Cl
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 180.034
| 41.4725
| 2.12222
| 1
| 2
| 17
| 36.02
|
CN1SC(C=C1)=NN1CC1
|
Cn1ccc(=NN2CC2)s1
| false
|
CC1CCC(CC2CC2)C1
|
c1cc(=NN2CC2)s[nH]1
| 155.226
| 40.426
| 0.2179
| 4
| 0
| 19
| 20.3
|
CC=CC1=CNS(=O)(=O)C1
|
CC=CC1=CNS(=O)(=O)C1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CC=CN1
| 159.21
| 39.8195
| 0.3794
| 2
| 1
| 19
| 46.17
|
CCN1NC(C)CNC1=S
|
CCN1NC(C)CNC1=S
| true
|
CCC1CC(C)CCC1C
|
S=C1NCCNN1
| 159.258
| 45.5784
| 0.0895
| 2
| 2
| 23
| 27.3
|
NC1=C(SN=C1)C1CCO1
|
Nc1cnsc1C1CCO1
| false
|
CC1CCCC1C1CCC1
|
c1cc(C2CCO2)sn1
| 156.21
| 39.8364
| 1.1867
| 4
| 1
| 18
| 48.14
|
CC(=O)CCC1=CSC=N1
|
CC(=O)CCc1cscn1
| false
|
CC(C)CCC1CCCC1
|
c1cscn1
| 155.222
| 41.116
| 1.6647
| 3
| 0
| 19
| 29.96
|
NC(=S)N1CC=CC(=O)C1
|
NC(=S)N1CC=CC(=O)C1
| true
|
CC1CCCC(C(C)C)C1
|
O=C1C=CCNC1
| 156.21
| 42.5054
| -0.3291
| 2
| 1
| 18
| 46.33
|
COC1=NN=C(C)S1(=O)=O
|
COC1=NN=C(C)S1(=O)=O
| true
|
CCC1CCC(C)C1(C)C
|
O=S1(=O)C=NN=C1
| 162.17
| 36.4728
| -0.2494
| 5
| 0
| 16
| 68.09
|
CC(=NO)C1=NN=C(C)S1
|
CC(=NO)c1nnc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1nncs1
| 157.198
| 38.6435
| 1.04472
| 5
| 1
| 17
| 58.37
|
NC1=C(CO)SC=C1C=O
|
Nc1c(C=O)csc1CO
| false
|
CCC1CCC(CC)C1C
|
c1ccsc1
| 157.194
| 40.0417
| 0.6351
| 4
| 2
| 17
| 63.32
|
CCC(N)S(=O)(=O)NN=C
|
C=NNS(=O)(=O)C(N)CC
| false
|
CCCC(C)(C)C(C)CC
| 165.218
| 39.8709
| -0.7838
| 4
| 2
| 21
| 84.55
|
|
N=CNN1CC2=CSC=C12
|
N=CNN1Cc2cscc21
| false
|
CCCC1CC2CCCC12
|
c1scc2c1CN2
| 153.21
| 42.4214
| 1.17977
| 3
| 2
| 17
| 39.12
|
C=NN=C1SNC(=C1)C#N
|
C=NN=c1cc(C#N)[nH]s1
| false
|
CCCC1CCC(CC)C1
|
N=c1cc[nH]s1
| 152.182
| 38.4967
| 0.46418
| 4
| 1
| 14
| 64.3
|
CCC1=C(SC=N1)C=CC
|
CC=Cc1scnc1CC
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 153.25
| 46.2
| 2.7386
| 2
| 0
| 21
| 12.89
|
CC1=C(N)C2=C(CCO2)S1
|
Cc1sc2c(c1N)OCC2
| false
|
CC1CC2CCCC2C1C
|
c1cc2c(s1)CCO2
| 155.222
| 42.6674
| 1.57362
| 3
| 1
| 19
| 35.25
|
CNC1=CSC=C1N(C)C
|
CNc1cscc1N(C)C
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 156.254
| 48.1927
| 1.8558
| 3
| 1
| 22
| 15.27
|
CCC1=C(N)SC=C1NC
|
CCc1c(NC)csc1N
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 156.254
| 47.6561
| 1.9344
| 3
| 2
| 22
| 38.05
|
CC1=NSC(C#N)=C1C#C
|
C#Cc1c(C)nsc1C#N
| false
|
CCC1CCC(C)C1CC
|
c1cnsc1
| 148.19
| 39.501
| 1.3045
| 3
| 0
| 14
| 36.68
|
CC#CC1=CC(Cl)=C(C)S1
|
CC#Cc1cc(Cl)c(C)s1
| false
|
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 170.664
| 46.618
| 3.08132
| 1
| 0
| 17
| 0
|
NC1CC1C1=C(Cl)C=NN1
|
NC1CC1c1[nH]ncc1Cl
| false
|
CC1CCCC1C1CC1C
|
c1cc(C2CC2)[nH]n1
| 157.604
| 38.9311
| 0.8777
| 2
| 2
| 18
| 54.7
|
N=C1NCC2=CSN=C2O1
|
N=C1NCc2csnc2O1
| false
|
CC1CCC2CCCC2C1
|
N=C1NCc2csnc2O1
| 155.182
| 37.3084
| 0.55987
| 4
| 2
| 15
| 58
|
CC(O)(C=C)S(=O)(=O)C#N
|
C=CC(C)(O)S(=O)(=O)C#N
| false
|
CCC(C)(C)C(C)(C)CC
| 161.182
| 35.3536
| -0.22322
| 4
| 1
| 17
| 78.16
|
|
CS(=O)(=O)C1=CNCC1O
|
CS(=O)(=O)C1=CNCC1O
| true
|
CC1CCCC1C(C)(C)C
|
C1=CNCC1
| 163.198
| 36.9363
| -1.1635
| 4
| 2
| 19
| 66.4
|
CCN(N=CC)S(N)(=O)=O
|
CC=NN(CC)S(N)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 165.218
| 39.6532
| -0.4825
| 3
| 1
| 21
| 75.76
|
|
CC1=CN2OC=C(Cl)C2=N1
|
Cc1cn2occ(Cl)c2n1
| false
|
CC1CC2CCC(C)C2C1
|
c1cn2occc2n1
| 156.572
| 37.205
| 1.88912
| 3
| 0
| 15
| 30.44
|
NC1=C(O)SC2=C1CNC2
|
Nc1c(O)sc2c1CNC2
| false
|
CC1CC2CCCC2C1C
|
c1cc2c(s1)CNC2
| 156.21
| 40.9399
| 0.6391
| 4
| 3
| 18
| 58.28
|
NC1=C(CCO)C(O)=CS1
|
Nc1scc(O)c1CCO
| false
|
CCCC1C(C)CCC1C
|
c1ccsc1
| 159.21
| 41.186
| 0.5707
| 4
| 3
| 19
| 66.48
|
NC1=CC2=NSC=C2C=C1
|
Nc1ccc2csnc2c1
| false
|
CC1CCC2CCCC2C1
|
c1ccc2nscc2c1
| 150.206
| 44.0324
| 1.8785
| 3
| 1
| 16
| 38.91
|
CC1(CO)NC2=NSN=C12
|
CC1(CO)Nc2nsnc21
| false
|
CCC1(C)CC2CCCC21
|
C1Nc2nsnc21
| 157.198
| 37.9695
| 0.1711
| 5
| 2
| 17
| 58.04
|
CC1C(O)C1N(C)C(N)=S
|
CC1C(O)C1N(C)C(N)=S
| true
|
CC(C)C(C)C1C(C)C1C
|
C1CC1
| 160.242
| 43.5072
| -0.459
| 2
| 2
| 22
| 49.49
|
C1CNC2=C(OC1)N=NS2
|
C1CNc2snnc2OC1
| false
|
C1CCC2CCCC2CC1
|
C1CNc2snnc2OC1
| 157.198
| 38.5107
| 0.7325
| 5
| 1
| 17
| 47.04
|
CC(C)C(C)C1=NN=NS1
|
CC(C)C(C)c1nnns1
| false
|
CC(C)C(C)C1CCCC1
|
c1nnns1
| 157.242
| 40.957
| 1.6926
| 4
| 0
| 21
| 38.67
|
NN1CCCCNS1(=O)=O
|
NN1CCCCNS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=S1(=O)NCCCCN1
| 165.218
| 37.0499
| -1.2097
| 3
| 2
| 21
| 75.43
|
NCC1=CSC(NC=O)=C1
|
NCc1csc(NC=O)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 156.21
| 41.8971
| 0.7751
| 3
| 2
| 18
| 55.12
|
ClC1=CC=CC=C1CC=C
|
C=CCc1ccccc1Cl
| false
|
CCCC1CCCCC1C
|
c1ccccc1
| 152.624
| 45.353
| 3.0685
| 0
| 0
| 19
| 0
|
CCC1=C2C=COC2=CS1
|
CCc1scc2occc12
| false
|
CCC1CCC2CCCC12
|
c1cc2cscc2o1
| 152.218
| 43.469
| 3.0567
| 2
| 0
| 18
| 13.14
|
O=NC1=CNC(=S)NC=C1
|
O=NC1=CNC(=S)NC=C1
| true
|
CCC1CCCC(C)CC1
|
S=C1NC=CC=CN1
| 155.182
| 41.8874
| 0.5856
| 3
| 2
| 15
| 53.49
|
NC(C=C)C1=CSC(=N)N1
|
C=CC(N)c1csc(=N)[nH]1
| false
|
CCC(C)C1CCC(C)C1
|
N=c1[nH]ccs1
| 155.226
| 41.6498
| 0.74147
| 3
| 3
| 19
| 65.66
|
O=CN1CC=CNC(=S)N1
|
O=CN1CC=CNC(=S)N1
| true
|
CCC1CCCCC(C)C1
|
S=C1NC=CCNN1
| 157.198
| 40.7794
| -0.6488
| 2
| 2
| 17
| 44.37
|
CN=C1N(C)SC(N)=C1C
|
CN=c1c(C)c(N)sn1C
| false
|
CCC1C(C)CC(C)C1C
|
N=c1ccs[nH]1
| 157.242
| 43.9264
| 0.50772
| 4
| 1
| 21
| 43.31
|
C#CCCN=C1NN=CS1
|
C#CCCN=c1[nH]ncs1
| false
|
CCCCCC1CCCC1
|
N=c1[nH]ncs1
| 153.21
| 40.3447
| 0.3952
| 3
| 1
| 17
| 41.04
|
CN1C(CN)=CCS1(=O)=O
|
CN1C(CN)=CCS1(=O)=O
| true
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)CC=CN1
| 162.214
| 38.6872
| -0.8958
| 3
| 1
| 20
| 63.4
|
CCN(C)C1=CNC(=O)S1
|
CCN(C)c1c[nH]c(=O)s1
| false
|
CCC(C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 158.226
| 43.8837
| 0.8925
| 3
| 1
| 20
| 36.1
|
CON=CCC1=CSN=N1
|
CON=CCc1csnn1
| false
|
CCCCCC1CCCC1
|
c1csnn1
| 157.198
| 39.114
| 0.7128
| 5
| 0
| 17
| 47.37
|
COC(C#C)C1=NSC=N1
|
C#CC(OC)c1ncsn1
| false
|
CCC(CC)C1CCCC1
|
c1ncsn1
| 154.194
| 38.492
| 0.8588
| 4
| 0
| 16
| 35.01
|
CCC1(CC1)NC(=S)NO
|
CCC1(NC(=S)NO)CC1
| false
|
CCC(C)CC1(CC)CC1
|
C1CC1
| 160.242
| 42.9119
| 0.7823
| 2
| 3
| 22
| 44.29
|
O=C1CC2=C(C1)SC(=O)N2
|
O=C1Cc2[nH]c(=O)sc2C1
| false
|
CC1CC2CC(C)CC2C1
|
O=C1Cc2[nH]c(=O)sc2C1
| 155.178
| 37.3547
| 0.1041
| 3
| 1
| 15
| 49.93
|
NC1=CN=CC2=C1N=CS2
|
Nc1cncc2scnc12
| false
|
CC1CCCC2CCCC12
|
c1cc2ncsc2cn1
| 151.194
| 41.8274
| 1.2735
| 4
| 1
| 15
| 51.8
|
O=CC1=C2N=CNC2=CS1
|
O=Cc1scc2[nH]cnc12
| false
|
CCC1CCC2CCCC12
|
c1nc2cscc2[nH]1
| 152.178
| 39.3582
| 1.4369
| 3
| 1
| 14
| 45.75
|
OC1=C(C=CC#N)N=CS1
|
N#CC=Cc1ncsc1O
| false
|
CCCCC1CCCC1C
|
c1cscn1
| 152.178
| 38.4258
| 1.38548
| 4
| 1
| 14
| 56.91
|
CC1(CS(=O)(=O)CO)CO1
|
CC1(CS(=O)(=O)CO)CO1
| true
|
CCC(C)(C)CC1(C)CC1
|
C1CO1
| 166.198
| 35.2296
| -0.8601
| 4
| 1
| 20
| 66.9
|
CC1OCC(=C)CS1(=O)=O
|
C=C1COC(C)S(=O)(=O)C1
| false
|
CC1CCC(C)C(C)(C)C1
|
C=C1COCS(=O)(=O)C1
| 162.21
| 38.3408
| 0.3336
| 3
| 0
| 20
| 43.37
|
C#CCC1=CSC(=C1)C#N
|
C#CCc1csc(C#N)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 147.202
| 41.571
| 1.79548
| 2
| 0
| 15
| 23.79
|
CN1OC2CC2(N)S1(=O)=O
|
CN1OC2CC2(N)S1(=O)=O
| true
|
CC1CC2CC2(C)C1(C)C
|
O=S1(=O)NOC2CC21
| 164.186
| 33.0912
| -1.3795
| 4
| 1
| 18
| 72.63
|
CC1=CC2=C(N=CS2)C1=O
|
CC1=Cc2scnc2C1=O
| false
|
CC1CC2CCCC2C1C
|
O=C1C=Cc2scnc21
| 151.19
| 40.0955
| 1.7427
| 3
| 0
| 15
| 29.96
|
CCN1C2C(C)C2NC1=S
|
CCN1C(=S)NC2C(C)C21
| false
|
CCC1C(C)CC2C(C)C12
|
S=C1NC2CC2N1
| 156.254
| 44.8537
| 0.5833
| 1
| 1
| 22
| 15.27
|
C1OC2C1CC1=NSC=C21
|
c1snc2c1C1OCC1C2
| false
|
C1CC2CC3CCC3C2C1
|
c1snc2c1C1OCC1C2
| 153.206
| 38.001
| 1.3867
| 3
| 0
| 17
| 22.12
|
OCC1OC1C1=CC=NS1
|
OCC1OC1c1ccns1
| false
|
CCC1CC1C1CCCC1
|
c1cc(C2CO2)sn1
| 157.194
| 36.8138
| 0.5753
| 4
| 1
| 17
| 45.65
|
CC(C)CC1CCS1(=O)=O
|
CC(C)CC1CCS1(=O)=O
| true
|
CC(C)CC1CCC1(C)C
|
O=S1(=O)CCC1
| 162.254
| 41.6468
| 1.2196
| 2
| 0
| 24
| 34.14
|
C=CC1=CCS(=O)(=O)C1=C
|
C=CC1=CCS(=O)(=O)C1=C
| true
|
CCC1CCC(C)(C)C1C
|
C=C1C=CCS1(=O)=O
| 156.206
| 41.2068
| 1.0409
| 2
| 0
| 18
| 34.14
|
C=C1CN2SC(=O)N=C2C1
|
C=C1Cc2nc(=O)sn2C1
| false
|
CC1CC2CC(C)CC2C1
|
C=C1Cc2nc(=O)sn2C1
| 154.194
| 39.218
| 0.4171
| 4
| 0
| 16
| 34.89
|
CC1NCC1OS(N)(=O)=O
|
CC1NCC1OS(N)(=O)=O
| true
|
CC1CCC1CC(C)(C)C
|
C1CNC1
| 166.202
| 35.4449
| -1.4332
| 4
| 2
| 20
| 81.42
|
O=S1(=O)C=C2OCCC2=N1
|
O=S1(=O)C=C2OCCC2=N1
| true
|
CC1(C)CC2CCCC2C1
|
O=S1(=O)C=C2OCCC2=N1
| 159.166
| 35.0068
| 0.0325
| 3
| 0
| 15
| 55.73
|
CS(=O)(=O)C=C(N)CCO
|
CS(=O)(=O)C=C(N)CCO
| true
|
CCCC(C)CC(C)(C)C
| 165.214
| 38.817
| -0.7865
| 4
| 2
| 21
| 80.39
|
|
CCC1=NC=C(S1)C(C)N
|
CCc1ncc(C(C)N)s1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 156.254
| 44.0944
| 1.7252
| 3
| 1
| 22
| 38.91
|
CN(N)C(=S)NCCC=C
|
C=CCCNC(=S)N(C)N
| false
|
CCCCCC(C)C(C)C
| 159.258
| 47.3651
| 0.2425
| 2
| 2
| 23
| 41.29
|
|
CN(C=O)N(C=C)C(N)=S
|
C=CN(C(N)=S)N(C)C=O
| false
|
CCC(C)C(CC)C(C)C
| 159.214
| 42.6484
| -0.3213
| 2
| 1
| 19
| 49.57
|
|
CC1=C(NC=N)OC=C1Cl
|
Cc1c(Cl)coc1NC=N
| false
|
CCCC1CCC(C)C1C
|
c1ccoc1
| 158.588
| 40.8614
| 2.26039
| 2
| 2
| 17
| 49.02
|
O=S1(=O)OC(C#N)C1C#C
|
C#CC1C(C#N)OS1(=O)=O
| false
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCO1
| 157.15
| 32.0268
| -0.75962
| 4
| 0
| 13
| 67.16
|
CNC1C(=O)CNS1(=O)=O
|
CNC1C(=O)CNS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
O=C1CNS(=O)(=O)C1
| 164.186
| 34.7772
| -1.966
| 4
| 2
| 18
| 75.27
|
CC=CCC1CS(=O)(=O)C1
|
CC=CCC1CS(=O)(=O)C1
| true
|
CCCCC1CC(C)(C)C1
|
O=S1(=O)CCC1
| 160.238
| 41.5748
| 0.9972
| 2
| 0
| 22
| 34.14
|
CNC1=NSC(C=C)=C1C
|
C=Cc1snc(NC)c1C
| false
|
CCC1CCC(CC)C1C
|
c1cnsc1
| 154.238
| 46.4887
| 2.13622
| 3
| 1
| 20
| 24.92
|
CCC1=C2SC=NC2=NO1
|
CCc1onc2ncsc12
| false
|
CCC1CCC2CCCC12
|
c1nc2nocc2s1
| 154.194
| 39.059
| 1.8467
| 4
| 0
| 16
| 38.92
|
CC12CC1NC(=S)N(O)C2
|
CC12CC1NC(=S)N(O)C2
| true
|
CC1CC2CC2(C)CC1C
|
S=C1NCC2CC2N1
| 158.226
| 40.7382
| 0.3443
| 2
| 2
| 20
| 35.5
|
CC(C)(NS(N)(=O)=O)C#C
|
C#CC(C)(C)NS(N)(=O)=O
| false
|
CCC(C)(C)CC(C)(C)C
| 162.214
| 39.1549
| -0.8087
| 2
| 2
| 20
| 72.19
|
|
CC1NC(C)C2=C1SN=C2
|
CC1NC(C)c2sncc21
| false
|
CC1CC(C)C2CCCC12
|
c1nsc2c1CNC2
| 154.238
| 42.0797
| 1.8683
| 3
| 1
| 20
| 24.92
|
NC(=O)CC1CNC(=S)N1
|
NC(=O)CC1CNC(=S)N1
| true
|
CC(C)CC1CCC(C)C1
|
S=C1NCCN1
| 159.214
| 41.3358
| -1.2919
| 2
| 3
| 19
| 67.15
|
CCC(O)C1=CC=C(C)S1
|
CCC(O)c1ccc(C)s1
| false
|
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 156.25
| 44.3068
| 2.49992
| 2
| 1
| 22
| 20.23
|
NC1=NSC=C1CCC#C
|
C#CCCc1csnc1N
| false
|
CCCCC1CCCC1C
|
c1cnsc1
| 152.222
| 43.6804
| 1.2911
| 3
| 1
| 18
| 38.91
|
CC=C(C#N)C1=CSN=C1
|
CC=C(C#N)c1cnsc1
| false
|
CCC(CC)C1CCCC1
|
c1cnsc1
| 150.206
| 41.378
| 2.06998
| 3
| 0
| 16
| 36.68
|
CCCS(=O)(=O)N(O)C=N
|
CCCS(=O)(=O)N(O)C=N
| true
|
CCCC(C)(C)C(C)CC
| 166.202
| 36.487
| 0.02447
| 4
| 2
| 20
| 81.46
|
|
ClC1=CNC2=C1C(=O)OC2
|
O=C1OCc2[nH]cc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
O=C1OCc2[nH]ccc21
| 157.556
| 34.9222
| 1.3385
| 2
| 1
| 14
| 42.09
|
CC(C)(CNC(N)=S)C#N
|
CC(C)(C#N)CNC(N)=S
| false
|
CCC(C)(C)CCC(C)C
| 157.242
| 44.1821
| 0.36938
| 2
| 2
| 21
| 61.84
|
|
CCS(=O)(=O)CON=CC
|
CC=NOCS(=O)(=O)CC
| false
|
CCCCCC(C)(C)CC
| 165.214
| 39.5788
| 0.4009
| 4
| 0
| 21
| 55.73
|
|
COCCC(C)S(C)(=O)=O
|
COCCC(C)S(C)(=O)=O
| true
|
CCCCC(C)C(C)(C)C
| 166.242
| 40.7988
| 0.456
| 3
| 0
| 24
| 43.37
|
|
CC=CC1=C(C)SC(=O)S1
|
CC=Cc1sc(=O)sc1C
| false
|
CCCC1CC(C)CC1C
|
O=c1sccs1
| 172.274
| 47.911
| 2.51132
| 3
| 0
| 18
| 17.07
|
NS(=O)(=O)NC(CO)C#C
|
C#CC(CO)NS(N)(=O)=O
| false
|
CCC(CC)CC(C)(C)C
| 164.186
| 35.9497
| -2.2264
| 3
| 3
| 18
| 92.42
|
|
CC(N)CN(C)S(N)(=O)=O
|
CC(N)CN(C)S(N)(=O)=O
| true
|
CC(C)CC(C)C(C)(C)C
| 167.234
| 39.3866
| -1.5311
| 3
| 2
| 23
| 89.42
|
|
C1CC(CO1)C1=NC=CS1
|
c1csc(C2CCOC2)n1
| false
|
C1CCC(C2CCCC2)C1
|
c1csc(C2CCOC2)n1
| 155.222
| 40.291
| 1.647
| 3
| 0
| 19
| 22.12
|
CC1=C(SC=C1)C(=N)NO
|
Cc1ccsc1C(=N)NO
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 156.21
| 40.8069
| 1.36069
| 3
| 3
| 18
| 56.11
|
CN=C(NN=C)S(C)(=O)=O
|
C=NNC(=NC)S(C)(=O)=O
| false
|
CCCC(CC)C(C)(C)C
| 163.202
| 40.8875
| -0.778
| 4
| 1
| 19
| 70.89
|
|
CCC(CC)=CS(N)(=O)=O
|
CCC(=CS(N)(=O)=O)CC
| false
|
CCC(CC)CC(C)(C)C
| 163.242
| 41.7722
| 0.9788
| 2
| 1
| 23
| 60.16
|
|
CCC1CN1S(=O)(=O)OC
|
CCC1CN1S(=O)(=O)OC
| true
|
CCC1CC1C(C)(C)CC
|
C1CN1
| 165.214
| 36.7138
| -0.0282
| 3
| 0
| 21
| 46.38
|
S1C=NC(=N1)N1C=CC=C1
|
c1ccn(-c2ncsn2)c1
| false
|
C1CCC(C2CCCC2)C1
|
c1ccn(-c2ncsn2)c1
| 151.194
| 39.236
| 1.3288
| 4
| 0
| 15
| 30.71
|
CC1=CCON1S(N)(=O)=O
|
CC1=CCON1S(N)(=O)=O
| true
|
CC1CCCC1C(C)(C)C
|
C1=CNOC1
| 164.186
| 34.6552
| -0.6591
| 3
| 1
| 18
| 72.63
|
CC(=CCO)C1=CC=CS1
|
CC(=CCO)c1cccs1
| false
|
CCCC(C)C1CCCC1
|
c1ccsc1
| 154.234
| 45.0558
| 2.1437
| 2
| 1
| 20
| 20.23
|
NC(=O)C1CC2=CSC=C12
|
NC(=O)C1Cc2cscc21
| false
|
CC(C)C1CC2CCCC21
|
c1scc2c1CC2
| 153.206
| 39.9584
| 0.8731
| 2
| 1
| 17
| 43.09
|
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