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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)COC1C=CC#C
|
C#CC=CC1OCS1(=O)=O
| false
|
CCCCC1CCC1(C)C
|
O=S1(=O)COC1
| 158.178
| 36.6328
| -0.0956
| 3
| 0
| 16
| 43.37
|
C=CC#CCC1=NSC=C1
|
C=CC#CCc1ccsn1
| false
|
CCCCCC1CCCC1
|
c1cnsc1
| 149.218
| 43.791
| 1.875
| 2
| 0
| 17
| 12.89
|
CN1CC2(CNC2)NC1=S
|
CN1CC2(CNC2)NC1=S
| true
|
CC1CC2(CCC2)CC1C
|
S=C1NCC2(CNC2)N1
| 157.242
| 43.9644
| -0.8517
| 2
| 2
| 21
| 27.3
|
CC=C1C(=N)NOS1(=O)=O
|
CC=C1C(=N)NOS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
C=C1C(=N)NOS1(=O)=O
| 162.17
| 34.6242
| -0.26793
| 4
| 2
| 16
| 79.25
|
CN1CC1(C)S(=O)(=O)CO
|
CN1CC1(C)S(=O)(=O)CO
| true
|
CCC(C)(C)C1(C)CC1C
|
C1CN1
| 165.214
| 37.0406
| -0.9874
| 4
| 1
| 21
| 57.38
|
CC1=C(C=CS1(=O)=O)C#N
|
CC1=C(C#N)C=CS1(=O)=O
| false
|
CCC1CCC(C)(C)C1C
|
O=S1(=O)C=CC=C1
| 155.178
| 36.3728
| 0.72608
| 3
| 0
| 15
| 57.93
|
CCN(C(C)C#C)C(N)=S
|
C#CC(C)N(CC)C(N)=S
| false
|
CCC(C)C(CC)C(C)C
| 156.254
| 47.4604
| 0.5736
| 1
| 1
| 22
| 29.26
|
|
N=C1C=C2NC(=S)NC2=C1
|
N=C1C=c2[nH]c(=S)[nH]c2=C1
| false
|
CC1CC2CC(C)CC2C1
|
N=C1C=c2[nH]c(=S)[nH]c2=C1
| 151.194
| 41.8841
| -0.33334
| 2
| 3
| 15
| 55.43
|
CC1(CO1)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C1(C)CO1
| false
|
CCCC(C)(C)C1(C)CC1
|
C1CO1
| 160.194
| 36.9768
| -0.2192
| 3
| 0
| 18
| 46.67
|
NC(C#C)C#CS(N)(=O)=O
|
C#CC(N)C#CS(N)(=O)=O
| false
|
CCC(C)CCC(C)(C)C
| 158.182
| 37.6916
| -1.8037
| 3
| 2
| 16
| 86.18
|
|
CC1=NC=CN(O)C(=S)N1
|
CC1=NC=CN(O)C(=S)N1
| true
|
CC1CCCC(C)C(C)C1
|
S=C1NC=CN=CN1
| 157.198
| 41.6082
| 0.4553
| 3
| 2
| 17
| 47.86
|
CC1=CC(CC(N)=O)=NS1
|
Cc1cc(CC(N)=O)ns1
| false
|
CC(C)CC1CCC(C)C1
|
c1cnsc1
| 156.21
| 39.7494
| 0.47932
| 3
| 1
| 18
| 55.98
|
NC1=C(SC=C1)C(O)CO
|
Nc1ccsc1C(O)CO
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 159.21
| 40.777
| 0.356
| 4
| 3
| 19
| 66.48
|
CC=CC(=O)C1=NSC=N1
|
CC=CC(=O)c1ncsn1
| false
|
CCCC(C)C1CCCC1
|
c1ncsn1
| 154.194
| 39.0535
| 1.2969
| 4
| 0
| 16
| 42.85
|
COC(=CC)C1=NC=CS1
|
CC=C(OC)c1nccs1
| false
|
CCC(CC)C1CCCC1
|
c1cscn1
| 155.222
| 42.774
| 2.1503
| 3
| 0
| 19
| 22.12
|
O=S1(=O)CC(CC2CO2)C1
|
O=S1(=O)CC(CC2CO2)C1
| true
|
CC1(C)CC(CC2CC2)C1
|
O=S1(=O)CC(CC2CO2)C1
| 162.21
| 36.5008
| -0.1801
| 3
| 0
| 20
| 46.67
|
O=S1(=O)C=C(C#C)C2CN12
|
C#CC1=CS(=O)(=O)N2CC12
| false
|
CCC1CC(C)(C)C2CC12
|
O=S1(=O)C=CC2CN21
| 155.178
| 36.3298
| -0.4689
| 2
| 0
| 15
| 37.15
|
CS(=O)(=O)NNCCCN
|
CS(=O)(=O)NNCCCN
| true
|
CCCCCCC(C)(C)C
| 167.234
| 39.6536
| -1.611
| 4
| 3
| 23
| 84.22
|
|
CN(C=CCN)C(=S)NO
|
CN(C=CCN)C(=S)NO
| true
|
CCCCC(C)C(C)CC
| 161.23
| 43.4776
| -0.3457
| 3
| 3
| 21
| 61.52
|
|
O=S1(=O)OC=CC1=CC#N
|
N#CC=C1C=COS1(=O)=O
| false
|
CCCC1CCCC1(C)C
|
C=C1C=COS1(=O)=O
| 157.15
| 32.8408
| 0.26758
| 4
| 0
| 13
| 67.16
|
OC1C2C=CCS(=O)(=O)C12
|
O=S1(=O)CC=CC2C(O)C21
| false
|
CC1C2CCCC(C)(C)C12
|
O=S1(=O)CC=CC2CC21
| 160.194
| 36.2116
| -0.6697
| 3
| 1
| 18
| 54.37
|
CC1CCC(N1)S(N)(=O)=O
|
CC1CCC(S(N)(=O)=O)N1
| false
|
CC1CCC(C(C)(C)C)C1
|
C1CCNC1
| 164.23
| 38.7269
| -0.6271
| 3
| 2
| 22
| 72.19
|
CCOC1=CSN=C1C=O
|
CCOc1csnc1C=O
| false
|
CCCC1CCCC1CC
|
c1cnsc1
| 157.194
| 38.6705
| 1.3543
| 4
| 0
| 17
| 39.19
|
NN1C(=N)OC2=C1C=CS2
|
N=c1oc2sccc2n1N
| false
|
CC1CC2CCCC2C1C
|
N=c1[nH]c2ccsc2o1
| 155.182
| 38.0861
| 0.48907
| 5
| 2
| 15
| 67.94
|
O=S1(=O)C=NNCC2OC12
|
O=S1(=O)C=NNCC2OC21
| false
|
CC1(C)CCCCC2CC21
|
O=S1(=O)C=NNCC2OC21
| 162.17
| 34.0755
| -1.3274
| 5
| 1
| 16
| 71.06
|
OCCC(=O)C1=NSC=C1
|
O=C(CCO)c1ccsn1
| false
|
CCCC(C)C1CCCC1
|
c1cnsc1
| 157.194
| 38.1473
| 0.7082
| 4
| 1
| 17
| 50.19
|
CC1=C(C=CS1)C(=C)CN
|
C=C(CN)c1ccsc1C
| false
|
CCC(C)C1CCCC1C
|
c1ccsc1
| 153.25
| 47.1444
| 2.02842
| 2
| 1
| 21
| 26.02
|
CC1(C)C(N)COS1(=O)=O
|
CC1(C)C(N)COS1(=O)=O
| true
|
CC1CCC(C)(C)C1(C)C
|
O=S1(=O)CCCO1
| 165.214
| 36.9262
| -0.5477
| 4
| 1
| 21
| 69.39
|
CC(C)C(O)C1=NN=CS1
|
CC(C)C(O)c1nncs1
| false
|
CC(C)C(C)C1CCCC1
|
c1nncs1
| 158.226
| 39.7068
| 1.2275
| 4
| 1
| 20
| 46.01
|
CC1=CN2C=CC(Cl)=C2C1
|
CC1=Cn2ccc(Cl)c2C1
| false
|
CC1CC2CCC(C)C2C1
|
C1=Cn2cccc2C1
| 153.612
| 43.093
| 2.5584
| 1
| 0
| 18
| 4.93
|
O=S1(=O)CC2OC=NNC12
|
O=S1(=O)CC2OC=NNC21
| false
|
CC1(C)CC2CCCCC21
|
O=S1(=O)CC2OC=NNC21
| 162.17
| 34.0755
| -1.3274
| 5
| 1
| 16
| 67.76
|
CCC1=CSC(O)=C1CC
|
CCc1csc(O)c1CC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 156.25
| 44.7398
| 2.5785
| 2
| 1
| 22
| 20.23
|
NC1=NC=C2COC2=C1Cl
|
Nc1ncc2c(c1Cl)OC2
| false
|
CC1CCC2CCC2C1C
|
c1cc2c(cn1)CO2
| 156.572
| 37.9914
| 1.2096
| 3
| 1
| 15
| 48.14
|
C=CC1CS(=O)(=O)C(=N)N1
|
C=CC1CS(=O)(=O)C(=N)N1
| true
|
CCC1CC(C)C(C)(C)C1
|
N=C1NCCS1(=O)=O
| 160.198
| 38.6342
| -0.50623
| 3
| 2
| 18
| 70.02
|
NC(N)=CS(=O)(=O)C1CN1
|
NC(N)=CS(=O)(=O)C1CN1
| true
|
CC(C)CC(C)(C)C1CC1
|
C1CN1
| 163.202
| 37.1683
| -1.9532
| 5
| 3
| 19
| 108.12
|
NCC1=CC(=CS1)C1CC1
|
NCc1cc(C2CC2)cs1
| false
|
CCC1CCC(C2CC2)C1
|
c1cc(C2CC2)cs1
| 153.25
| 44.1854
| 2.0842
| 2
| 1
| 21
| 26.02
|
OS(=O)(=O)CC1=CNN=C1
|
O=S(=O)(O)Cc1cn[nH]c1
| false
|
CC(C)(C)CC1CCCC1
|
c1cn[nH]c1
| 162.17
| 33.8403
| -0.2025
| 3
| 2
| 16
| 83.05
|
COCCS(=O)(=O)N(C)C
|
COCCS(=O)(=O)N(C)C
| true
|
CCCCC(C)(C)C(C)C
| 167.23
| 39.3498
| -0.4758
| 3
| 0
| 23
| 46.61
|
|
OC1=CN=C(S1)C=CC#N
|
N#CC=Cc1ncc(O)s1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 152.178
| 38.4258
| 1.38548
| 4
| 1
| 14
| 56.91
|
CC1=C(O)C(CC=C)=CS1
|
C=CCc1csc(C)c1O
| false
|
CCCC1CCC(C)C1C
|
c1ccsc1
| 154.234
| 44.6218
| 2.49062
| 2
| 1
| 20
| 20.23
|
CON1C=CCCS1(=O)=O
|
CON1C=CCCS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCC=CN1
| 163.198
| 36.3918
| 0.097
| 3
| 0
| 19
| 46.61
|
CC1CNC2=C1C(Cl)=CN2
|
CC1CNc2[nH]cc(Cl)c21
| false
|
CC1CCC2CCC(C)C12
|
c1cc2c([nH]1)NCC2
| 156.616
| 42.7074
| 2.1971
| 1
| 2
| 19
| 27.82
|
COC(=C)C1=C(C)C=NS1
|
C=C(OC)c1sncc1C
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 155.222
| 42.894
| 2.06862
| 3
| 0
| 19
| 22.12
|
CCC(=N)N1C=CSC1=N
|
CCC(=N)n1ccsc1=N
| false
|
CCC(C)C1CCCC1C
|
N=c1[nH]ccs1
| 155.226
| 41.5794
| 1.26444
| 4
| 2
| 19
| 52.63
|
OS(=O)(=O)CCNCC#C
|
C#CCNCCS(=O)(=O)O
| false
|
CCCCCCC(C)(C)C
| 163.198
| 38.1183
| -0.903
| 3
| 2
| 19
| 66.4
|
|
O=S(=O)(C#C)C1CON=C1
|
C#CS(=O)(=O)C1C=NOC1
| false
|
CCC(C)(C)C1CCCC1
|
C1=NOCC1
| 159.166
| 35.9848
| -0.6235
| 4
| 0
| 15
| 55.73
|
CNC1=C(C)N(N)SC1=O
|
CNc1c(C)n(N)sc1=O
| false
|
CCC1C(C)CC(C)C1C
|
O=c1cc[nH]s1
| 159.214
| 43.0131
| -0.02628
| 5
| 2
| 19
| 60.05
|
C=CNC(=N)C1=CN=CS1
|
C=CNC(=N)c1cncs1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 153.21
| 42.2754
| 1.20157
| 3
| 2
| 17
| 48.77
|
CC(C)(N)CC1=CN=CS1
|
CC(C)(N)Cc1cncs1
| false
|
CC(C)(C)CC1CCCC1
|
c1cscn1
| 156.254
| 44.0844
| 1.4229
| 3
| 1
| 22
| 38.91
|
OCC1=NSC(CC#N)=C1
|
N#CCc1cc(CO)ns1
| false
|
CCCC1CCC(CC)C1
|
c1cnsc1
| 154.194
| 37.3538
| 0.70148
| 4
| 1
| 16
| 56.91
|
CC1=C(N)C(=O)SN1C=C
|
C=Cn1sc(=O)c(N)c1C
| false
|
CCC1CC(C)C(C)C1C
|
O=c1cc[nH]s1
| 156.21
| 44.1154
| 0.90092
| 4
| 1
| 18
| 48.02
|
CN1CC(=C)C2=NSC=C12
|
C=C1CN(C)c2csnc21
| false
|
CC1CC(C)C2CCCC12
|
C=C1CNc2csnc21
| 152.222
| 44.418
| 1.6061
| 3
| 0
| 18
| 16.13
|
CC=C1NC(=O)CS1(=O)=O
|
CC=C1NC(=O)CS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
C=C1NC(=O)CS1(=O)=O
| 161.182
| 35.6865
| -0.6077
| 3
| 1
| 17
| 63.24
|
OCC1=CNC(=S)NCC1
|
OCC1=CNC(=S)NCC1
| true
|
CCC1CCCC(C)CC1
|
S=C1NC=CCCN1
| 158.226
| 43.5222
| -0.2696
| 2
| 3
| 20
| 44.29
|
NC(=S)NCC(=O)CC#C
|
C#CCC(=O)CNC(N)=S
| false
|
CCCC(C)CCC(C)C
| 156.21
| 43.2451
| -0.588
| 2
| 2
| 18
| 55.12
|
|
O=S1(=O)OC=C2C=COC12
|
O=S1(=O)OC=C2C=COC21
| false
|
CC1(C)CCC2CCCC21
|
O=S1(=O)OC=C2C=COC21
| 160.15
| 32.1008
| 0.1003
| 4
| 0
| 14
| 52.6
|
CCNN1CCNS1(=O)=O
|
CCNN1CCNS1(=O)=O
| true
|
CCCC1CCCC1(C)C
|
O=S1(=O)NCCN1
| 165.218
| 37.3052
| -1.3391
| 3
| 2
| 21
| 61.44
|
OC1=CSC2=C1NCCN2
|
Oc1csc2c1NCCN2
| false
|
CC1CCC2CCCCC12
|
c1cc2c(s1)NCCN2
| 156.21
| 42.9632
| 1.2911
| 4
| 3
| 18
| 44.29
|
CC(NC(N)=S)C#CC#C
|
C#CC#CC(C)NC(N)=S
| false
|
CCCCC(C)CC(C)C
| 152.222
| 45.9921
| -0.1553
| 1
| 2
| 18
| 38.05
|
|
CCOC1=C(NC)N=CS1
|
CCOc1scnc1NC
| false
|
CCCC1CCCC1CC
|
c1cscn1
| 158.226
| 42.8297
| 1.5835
| 4
| 1
| 20
| 34.15
|
CS(=O)(=O)C(=O)OC1CC1
|
CS(=O)(=O)C(=O)OC1CC1
| true
|
CC(CC1CC1)C(C)(C)C
|
C1CC1
| 164.182
| 34.3468
| 0.33
| 4
| 0
| 18
| 60.44
|
C=C1COC2=CSN=C2O1
|
C=C1COc2csnc2O1
| false
|
CC1CCC2CCCC2C1
|
C=C1COc2csnc2O1
| 155.178
| 37.377
| 1.428
| 4
| 0
| 15
| 31.35
|
S1C=C2N3C=NC=C3C2=N1
|
c1snc2c1-n1cncc1-2
| false
|
C1CC2C(C1)C1CCCC21
|
c1snc2c1-n1cncc1-2
| 149.178
| 38.23
| 1.3092
| 4
| 0
| 13
| 30.71
|
O=C1CC(C1)C1=NC=CS1
|
O=C1CC(c2nccs2)C1
| false
|
CC1CC(C2CCCC2)C1
|
O=C1CC(c2nccs2)C1
| 153.206
| 39.096
| 1.5896
| 3
| 0
| 17
| 29.96
|
CN1OC2=C(SC=N2)N=C1
|
CN1C=Nc2scnc2O1
| false
|
CC1CCC2CCCC2C1
|
C1=Nc2scnc2ON1
| 155.182
| 38.657
| 1.0421
| 5
| 0
| 15
| 37.72
|
CNC(=O)C1=CSN=C1C
|
CNC(=O)c1csnc1C
| false
|
CCC(C)C1CCCC1C
|
c1cnsc1
| 156.21
| 40.2412
| 0.81112
| 3
| 1
| 18
| 41.99
|
CN(C)CS(=O)(=O)C=CN
|
CN(C)CS(=O)(=O)C=CN
| true
|
CCCC(C)(C)CC(C)C
| 164.23
| 40.8012
| -0.6498
| 4
| 1
| 22
| 63.4
|
|
CNC1=C(C)SC(OC)=C1
|
CNc1cc(OC)sc1C
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 157.238
| 45.1547
| 2.10682
| 3
| 1
| 21
| 21.26
|
S=C1NCC2=C(N1)C=NO2
|
S=C1NCc2oncc2N1
| false
|
CC1CCC2CCCC2C1
|
S=C1NCc2oncc2N1
| 155.182
| 39.5634
| 0.4746
| 3
| 2
| 15
| 50.09
|
O=S1(=O)OCC2(OC12)C#C
|
C#CC12COS(=O)(=O)C1O2
| false
|
CCC12CCC(C)(C)C1C2
|
O=S1(=O)OCC2OC21
| 160.15
| 31.3088
| -0.9253
| 4
| 0
| 14
| 55.9
|
O=S1(=O)CCC2CCC1N2
|
O=S1(=O)CCC2CCC1N2
| true
|
CC1(C)CCC2CCC1C2
|
O=S1(=O)CCC2CCC1N2
| 161.226
| 38.3495
| -0.117
| 3
| 1
| 21
| 46.17
|
OCC1=C(O)SC=C1C#C
|
C#Cc1csc(O)c1CO
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 154.19
| 39.8416
| 0.9273
| 3
| 2
| 16
| 40.46
|
CC1NNC(=S)N(O)C1C
|
CC1NNC(=S)N(O)C1C
| true
|
CC1CCC(C)C(C)C1C
|
S=C1NCCNN1
| 161.23
| 41.4189
| -0.1527
| 3
| 3
| 21
| 47.53
|
CNC1=CC(O)=C(CN)S1
|
CNc1cc(O)c(CN)s1
| false
|
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 158.226
| 43.4219
| 0.9541
| 4
| 3
| 20
| 58.28
|
CC(N)CNC(=S)N(C)C
|
CC(N)CNC(=S)N(C)C
| true
|
CC(C)CCC(C)C(C)C
| 161.274
| 47.9371
| -0.2303
| 2
| 2
| 25
| 41.29
|
|
CC1(O)C(=C)C=CS1(=O)=O
|
C=C1C=CS(=O)(=O)C1(C)O
| false
|
CC1CCC(C)(C)C1(C)C
|
C=C1C=CS(=O)(=O)C1
| 160.194
| 37.8236
| 0.1932
| 3
| 1
| 18
| 54.37
|
CCN1CC=CNS1(=O)=O
|
CCN1CC=CNS1(=O)=O
| true
|
CCC1CCCCC1(C)C
|
O=S1(=O)NC=CCN1
| 162.214
| 38.4425
| -0.33
| 2
| 1
| 20
| 49.41
|
CCC1=NC(C=NN)=CS1
|
CCc1nc(C=NN)cs1
| false
|
CCCC1CCC(CC)C1
|
c1cscn1
| 155.226
| 43.2734
| 0.9981
| 4
| 1
| 19
| 51.27
|
NN1C(=O)CC(=C)S1(=O)=O
|
C=C1CC(=O)N(N)S1(=O)=O
| false
|
CC1CC(C)C(C)(C)C1C
|
C=C1CC(=O)NS1(=O)=O
| 162.17
| 33.7102
| -1.0641
| 4
| 1
| 16
| 80.47
|
C=CS(=O)(=O)OC1CCC1
|
C=CS(=O)(=O)OC1CCC1
| true
|
CCC(C)(C)CC1CCC1
|
C1CCC1
| 162.21
| 37.8408
| 1.0288
| 3
| 0
| 20
| 43.37
|
C1CC(CN1)C1=CN=CS1
|
c1ncc(C2CCNC2)s1
| false
|
C1CCC(C2CCCC2)C1
|
c1ncc(C2CCNC2)s1
| 154.238
| 42.3417
| 1.22
| 3
| 1
| 20
| 24.92
|
CC1CC(O)CN1C(N)=S
|
CC1CC(O)CN1C(N)=S
| true
|
CC1CC(C)C(C(C)C)C1
|
C1CCNC1
| 160.242
| 43.5772
| -0.3149
| 2
| 2
| 22
| 49.49
|
C=C1CN(NC(=S)N1)C=O
|
C=C1CN(C=O)NC(=S)N1
| false
|
CCC1CC(C)CC(C)C1
|
C=C1CNNC(=S)N1
| 157.198
| 40.7794
| -0.6488
| 2
| 2
| 17
| 44.37
|
NCC1=NC(=CS1)[N+]([O-])=O
|
NCc1nc([N+](=O)[O-])cs1
| false
|
CCC1CCC(C(C)C)C1
|
c1cscn1
| 159.17
| 36.6598
| 0.51
| 5
| 1
| 15
| 82.05
|
OC1=CC2=C(S1)C1CC2O1
|
Oc1cc2c(s1)C1CC2O1
| false
|
CC1CC2C3CC(C3)C2C1
|
c1cc2c(s1)C1CC2O1
| 154.19
| 37.1678
| 1.9698
| 3
| 1
| 16
| 29.46
|
CCC1=C(C=C)C(C)=CS1
|
C=Cc1c(C)csc1CC
| false
|
CCC1CCC(C)C1CC
|
c1ccsc1
| 152.262
| 48.525
| 3.26192
| 1
| 0
| 22
| 0
|
CC#CC(=C)C1=NSC=N1
|
C=C(C#CC)c1ncsn1
| false
|
CCCC(C)C1CCCC1
|
c1ncsn1
| 150.206
| 42.393
| 1.5746
| 3
| 0
| 16
| 25.78
|
CN1C(=S)NC2CC12C#C
|
C#CC12CC1NC(=S)N2C
| false
|
CCC12CC1CC(C)C2C
|
S=C1NC2CC2N1
| 152.222
| 43.4657
| -0.0494
| 1
| 1
| 18
| 15.27
|
CNC1=C2OCCC2=CS1
|
CNc1scc2c1OCC2
| false
|
CCC1CCC2CCCC12
|
c1scc2c1CCO2
| 155.222
| 43.0647
| 1.7247
| 3
| 1
| 19
| 21.26
|
CN1CC2=C(Cl)C=NN=C12
|
CN1Cc2c(Cl)cnnc21
| false
|
CC1CC2C(C)CCCC12
|
c1cc2c(nn1)NC2
| 155.588
| 39.149
| 1.0798
| 3
| 0
| 16
| 29.02
|
CNCC1=C(N)SC(=O)N1
|
CNCc1[nH]c(=O)sc1N
| false
|
CCCC1CC(C)CC1C
|
O=c1[nH]ccs1
| 159.214
| 42.1158
| -0.262
| 4
| 3
| 19
| 70.91
|
O=S1(=O)CNCCCCN1
|
O=S1(=O)CNCCCCN1
| true
|
CC1(C)CCCCCCC1
|
O=S1(=O)CNCCCCN1
| 164.23
| 39.0262
| -0.7533
| 3
| 2
| 22
| 58.2
|
CNS(=O)(=O)C=C(C)C#N
|
CNS(=O)(=O)C=C(C)C#N
| true
|
CCC(C)CC(C)(C)CC
| 160.198
| 37.3495
| -0.03702
| 3
| 1
| 18
| 69.96
|
|
CN1CCC1S(=O)(=O)C#C
|
C#CS(=O)(=O)C1CCN1C
| false
|
CCC(C)(C)C1CCC1C
|
C1CNC1
| 159.21
| 38.7878
| -0.3465
| 3
| 0
| 19
| 37.38
|
C#CC1=CN2N=CSC2=N1
|
C#Cc1cn2ncsc2n1
| false
|
CCC1CC2CCCC2C1
|
c1cn2ncsc2n1
| 149.178
| 38.799
| 0.7721
| 4
| 0
| 13
| 30.19
|
CN(C)C(=S)NC1CC1O
|
CN(C)C(=S)NC1CC1O
| true
|
CC(C)C(C)CC1CC1C
|
C1CC1
| 160.242
| 43.8325
| -0.4443
| 2
| 2
| 22
| 35.5
|
CC1=C(N)C(C#C)=C(O)S1
|
C#Cc1c(O)sc(C)c1N
| false
|
CCC1C(C)CC(C)C1C
|
c1ccsc1
| 153.206
| 43.0682
| 1.32562
| 3
| 2
| 17
| 46.25
|
CN(N)C(=S)N(O)C1CC1
|
CN(N)C(=S)N(O)C1CC1
| true
|
CC(C)C(C)C(C)C1CC1
|
C1CC1
| 161.23
| 41.1959
| -0.0696
| 3
| 2
| 21
| 52.73
|
CC1NCC2=C1SC(=O)O2
|
CC1NCc2oc(=O)sc21
| false
|
CC1CC2CCC(C)C2C1
|
O=c1oc2c(s1)CNC2
| 157.194
| 38.1097
| 0.8655
| 4
| 1
| 17
| 42.24
|
OCS(=O)(=O)CC(=C)C=C
|
C=CC(=C)CS(=O)(=O)CO
| false
|
CCC(C)CC(C)(C)CC
| 162.21
| 40.2096
| 0.0932
| 3
| 1
| 20
| 54.37
|
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