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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=CC(C=NO)=CS1
|
CCc1cc(C=NO)cs1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 155.222
| 43.0775
| 2.1186
| 3
| 1
| 19
| 32.59
|
CC1CC=CNC(=S)N1O
|
CC1CC=CNC(=S)N1O
| true
|
CC1CCCCC(C)C1C
|
S=C1NC=CCCN1
| 158.226
| 42.5782
| 0.858
| 2
| 2
| 20
| 35.5
|
CC(O)C(C)CS(O)(=O)=O
|
CC(O)C(C)CS(=O)(=O)O
| false
|
CC(C)C(C)CC(C)(C)C
| 168.214
| 37.2604
| -0.1089
| 3
| 2
| 22
| 74.6
|
|
CN=C1NC2=C(S1)N=CO2
|
CN=c1[nH]c2ocnc2s1
| false
|
CCC1CC2CCCC2C1
|
N=c1[nH]c2ocnc2s1
| 155.182
| 37.7237
| 0.7479
| 4
| 1
| 15
| 54.18
|
CCC1=CC(=NO)N(N)S1
|
CCc1cc(=NO)n(N)s1
| false
|
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 159.214
| 39.1869
| 0.1157
| 5
| 2
| 19
| 63.54
|
OC1CC(O)S(=O)(=O)C=C1
|
O=S1(=O)C=CC(O)CC1O
| false
|
CC1CCC(C)(C)C(C)C1
|
O=S1(=O)C=CCCC1
| 164.182
| 34.6904
| -1.0021
| 4
| 2
| 18
| 74.6
|
OC1=CNOC2=C1C=CS2
|
OC1=CNOc2sccc21
| false
|
CC1CCCC2CCCC12
|
C1=Cc2ccsc2ON1
| 155.178
| 38.6885
| 1.5015
| 4
| 2
| 15
| 41.49
|
C=CC1OC2=CSC=C2O1
|
C=CC1Oc2cscc2O1
| false
|
CCC1CC2CCCC2C1
|
c1scc2c1OCO2
| 154.19
| 39.56
| 2.0314
| 3
| 0
| 16
| 18.46
|
CCC1=CSC2=C1N=CN2
|
CCc1csc2[nH]cnc12
| false
|
CCC1CCC2CCCC12
|
c1nc2ccsc2[nH]1
| 152.222
| 43.3487
| 2.1868
| 2
| 1
| 18
| 28.68
|
CN1C=C(Cl)C=CC1=NN
|
Cn1cc(Cl)ccc1=NN
| false
|
CCC1CCC(C)CC1C
|
N=c1cccc[nH]1
| 157.604
| 40.1734
| 0.4529
| 3
| 1
| 18
| 43.31
|
OCS(=O)(=O)N1C=CC=N1
|
O=S(=O)(CO)n1cccn1
| false
|
CCC(C)(C)C1CCCC1
|
c1cn[nH]c1
| 162.17
| 33.6306
| -0.9892
| 5
| 1
| 16
| 72.19
|
CN1C(C=C)=CC(Cl)=C1N
|
C=Cc1cc(Cl)c(N)n1C
| false
|
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 156.616
| 44.9264
| 1.9037
| 2
| 1
| 19
| 30.95
|
OC1CS(=O)(=O)NC11CC1
|
O=S1(=O)CC(O)C2(CC2)N1
| false
|
CC1CC(C)(C)CC12CC2
|
O=S1(=O)CCC2(CC2)N1
| 163.198
| 34.8943
| -1.1871
| 3
| 2
| 19
| 66.4
|
CC1=C2OC(=C)CC2=CS1
|
C=C1Cc2csc(C)c2O1
| false
|
CC1CC2CCC(C)C2C1
|
C=C1Cc2cscc2O1
| 152.218
| 42.528
| 2.50512
| 2
| 0
| 18
| 9.23
|
CCC1NS(=O)(=O)C1CN
|
CCC1NS(=O)(=O)C1CN
| true
|
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 164.23
| 38.9769
| -0.9747
| 3
| 2
| 22
| 72.19
|
NC(=S)NCC1CCCO1
|
NC(=S)NCC1CCCO1
| true
|
CC(C)CCC1CCCC1
|
C1CCOC1
| 160.242
| 43.7621
| -0.0014
| 2
| 2
| 22
| 47.28
|
OC1CNC(=S)NCC1=C
|
C=C1CNC(=S)NCC1O
| false
|
CC1CCC(C)C(C)CC1
|
C=C1CCNC(=S)NC1
| 158.226
| 43.7502
| -0.6188
| 2
| 3
| 20
| 44.29
|
CCC=NNC(=S)NOC
|
CCC=NNC(=S)NOC
| true
|
CCCCCC(C)CCC
| 161.23
| 44.6614
| 0.4077
| 3
| 2
| 21
| 45.65
|
|
COC1=CC(C)NS1(=O)=O
|
COC1=CC(C)NS1(=O)=O
| true
|
CCC1CC(C)CC1(C)C
|
O=S1(=O)C=CCN1
| 163.198
| 36.6095
| -0.2043
| 3
| 1
| 19
| 55.4
|
NCCC1=CCS(=O)(=O)N1
|
NCCC1=CCS(=O)(=O)N1
| true
|
CCCC1CCC(C)(C)C1
|
O=S1(=O)CC=CN1
| 162.214
| 38.6769
| -0.8479
| 3
| 2
| 20
| 72.19
|
CC1=CC(=O)C(O)S1(=O)=O
|
CC1=CC(=O)C(O)S1(=O)=O
| true
|
CC1CC(C)C(C)(C)C1C
|
O=C1C=CS(=O)(=O)C1
| 162.166
| 33.6906
| -0.7939
| 4
| 1
| 16
| 71.44
|
CNC1=C(C)C(=O)SN1C
|
CNc1c(C)c(=O)sn1C
| false
|
CCC1C(C)CC(C)C1C
|
O=c1cc[nH]s1
| 158.226
| 43.8437
| 0.79692
| 4
| 1
| 20
| 34.03
|
COC(=C)NC(=S)N(C)C
|
C=C(NC(=S)N(C)C)OC
| false
|
CCC(C)CC(C)C(C)C
| 160.242
| 45.5697
| 0.5401
| 2
| 1
| 22
| 24.5
|
|
CCC1=COC2=C1C=CS2
|
CCc1coc2sccc12
| false
|
CCC1CCC2CCCC12
|
c1cc2ccsc2o1
| 152.218
| 43.469
| 3.0567
| 2
| 0
| 18
| 13.14
|
CCOC1=CSC(=C1)C#N
|
CCOc1csc(C#N)c1
| false
|
CCCC1CCC(CC)C1
|
c1ccsc1
| 153.206
| 40.203
| 2.01848
| 3
| 0
| 17
| 33.02
|
COC1=CC2=C(C1)SC=N2
|
COC1=Cc2ncsc2C1
| false
|
CCC1CC2CCCC2C1
|
C1=Cc2ncsc2C1
| 153.206
| 40.804
| 1.6865
| 3
| 0
| 17
| 22.12
|
CC1=C2SC=CN2C=C1O
|
Cc1c(O)cn2ccsc12
| false
|
CC1CC2CCCC2C1C
|
c1cc2sccn2c1
| 153.206
| 41.6758
| 2.01482
| 3
| 1
| 17
| 24.64
|
CC1OC2=C(O1)C(N)=CS2
|
CC1Oc2scc(N)c2O1
| false
|
CC1CC2CCC(C)C2C1
|
c1cc2c(s1)OCO2
| 157.194
| 39.4494
| 1.4475
| 4
| 1
| 17
| 44.48
|
C=CC=COS(=O)(=O)C#N
|
C=CC=COS(=O)(=O)C#N
| true
|
CCCCCC(C)(C)CC
| 159.166
| 34.9548
| 0.51358
| 4
| 0
| 15
| 67.16
|
|
CC(C=C)C(=C)NC(N)=S
|
C=CC(C)C(=C)NC(N)=S
| false
|
CCC(C)C(C)CC(C)C
| 156.254
| 48.4221
| 1.1554
| 1
| 2
| 22
| 38.05
|
|
CC1(CC=NO1)S(N)(=O)=O
|
CC1(S(N)(=O)=O)CC=NO1
| false
|
CC(C)(C)C1(C)CCCC1
|
C1=NOCC1
| 164.186
| 35.7062
| -0.6028
| 4
| 1
| 18
| 81.75
|
CC1(N)COC2=C1SN=C2
|
CC1(N)COc2cnsc21
| false
|
CC1(C)CCC2CCCC21
|
c1nsc2c1OCC2
| 156.21
| 39.1484
| 0.7094
| 4
| 1
| 18
| 48.14
|
CC1CON2SC(=N)N=C12
|
CC1COn2sc(=N)nc21
| false
|
CC1CC2CCC(C)C2C1
|
N=c1nc2n(s1)OCC2
| 157.198
| 35.8207
| -0.03023
| 5
| 1
| 17
| 50.9
|
CCCNS(=O)(=O)OCC
|
CCCNS(=O)(=O)OCC
| true
|
CCCCC(C)(C)CCC
| 167.23
| 38.8395
| 0.2673
| 3
| 1
| 23
| 55.4
|
|
C=CN1SN=C(C=O)C1=N
|
C=Cn1snc(C=O)c1=N
| false
|
CCC1CCC(CC)C1C
|
N=c1cns[nH]1
| 155.182
| 37.7332
| 0.33707
| 5
| 1
| 15
| 58.74
|
C=C1N2C=NSC2=NC1=O
|
C=C1C(=O)N=C2SN=CN12
| false
|
CC1CC2CCCC2C1C
|
C=C1C(=O)N=C2SN=CN12
| 153.166
| 39.504
| 0.3884
| 4
| 0
| 13
| 45.03
|
CC1NC1CC1=NC=NS1
|
CC1NC1Cc1ncns1
| false
|
CC1CC1CC1CCCC1
|
c1nsc(CC2CN2)n1
| 155.226
| 39.9987
| 0.4409
| 4
| 1
| 19
| 47.72
|
CC#CC1=C(SN=N1)C=O
|
CC#Cc1nnsc1C=O
| false
|
CCCC1CCCC1CC
|
c1csnn1
| 152.178
| 37.8485
| 0.722
| 4
| 0
| 14
| 42.85
|
CON1CC2CN2NC1=S
|
CON1CC2CN2NC1=S
| true
|
CCC1CC2CC2CC1C
|
S=C1NCC2CN2N1
| 159.214
| 39.9427
| -0.6629
| 3
| 1
| 19
| 27.51
|
C=CN1C(=N)CNS1(=O)=O
|
C=CN1C(=N)CNS1(=O)=O
| true
|
CCC1C(C)CCC1(C)C
|
N=C1CNS(=O)(=O)N1
| 161.186
| 36.6852
| -0.74283
| 3
| 2
| 17
| 73.26
|
CC(C)(C)C1=CC(=O)NS1
|
CC(C)(C)c1cc(=O)[nH]s1
| false
|
CC1CCC(C(C)(C)C)C1
|
O=c1ccs[nH]1
| 157.238
| 43.6397
| 1.7339
| 2
| 1
| 21
| 32.86
|
ClC1=CNN2OCCN=C12
|
ClC1=CNN2OCCN=C12
| true
|
CC1CCC2CCCCC12
|
C1=CC2=NCCON2N1
| 159.576
| 37.1647
| 0.2305
| 4
| 1
| 16
| 36.86
|
O=S1(=O)CCCOC1C#C
|
C#CC1OCCCS1(=O)=O
| false
|
CCC1CCCCC1(C)C
|
O=S1(=O)CCCOC1
| 160.194
| 36.9768
| -0.2192
| 3
| 0
| 18
| 43.37
|
ClC1=C2OCCON2C=C1
|
Clc1ccn2c1OCCO2
| false
|
CC1CCC2CCCCC12
|
c1cc2n(c1)OCCO2
| 159.572
| 36.384
| 0.9625
| 3
| 0
| 16
| 23.39
|
NCC1=NN=C(CCO)S1
|
NCc1nnc(CCO)s1
| false
|
CCCC1CCC(CC)C1
|
c1nncs1
| 159.214
| 38.5902
| -0.4684
| 5
| 2
| 19
| 72.03
|
NC=CS(=O)(=O)NCCO
|
NC=CS(=O)(=O)NCCO
| true
|
CCCCC(C)(C)CCC
| 166.202
| 37.3357
| -1.672
| 4
| 3
| 20
| 92.42
|
|
CN=C1SC=NN1CC#C
|
C#CCn1ncsc1=NC
| false
|
CCCC1CCCC1CC
|
N=c1[nH]ncs1
| 153.21
| 40.424
| 0.1083
| 4
| 0
| 17
| 30.18
|
CC(O)C#CC1=CSC=C1
|
CC(O)C#Cc1ccsc1
| false
|
CC(C)CCC1CCCC1
|
c1ccsc1
| 152.218
| 42.8778
| 1.4804
| 2
| 1
| 18
| 20.23
|
N=C1CC2N(CS2(=O)=O)N1
|
N=C1CC2N(CS2(=O)=O)N1
| true
|
CC1CC2CC(C)(C)C2C1
|
N=C1CC2N(CS2(=O)=O)N1
| 161.186
| 34.8932
| -1.11403
| 4
| 2
| 17
| 73.26
|
OC12CC1NCS(=O)(=O)C2
|
O=S1(=O)CNC2CC2(O)C1
| false
|
CC1(C)CCC2CC2(C)C1
|
O=S1(=O)CNC2CC2C1
| 163.198
| 35.1443
| -1.5347
| 4
| 2
| 19
| 66.4
|
CNC12CC1CS(=O)(=O)C2
|
CNC12CC1CS(=O)(=O)C2
| true
|
CCC12CC1CC(C)(C)C2
|
O=S1(=O)CC2CC2C1
| 161.226
| 38.5515
| -0.6071
| 3
| 1
| 21
| 46.17
|
CC(CCN)C1=NN=CS1
|
CC(CCN)c1nncs1
| false
|
CCCC(C)C1CCCC1
|
c1nncs1
| 157.242
| 41.9954
| 0.9904
| 4
| 1
| 21
| 51.8
|
CC(=CCO)C1=CSC=N1
|
CC(=CCO)c1cscn1
| false
|
CCCC(C)C1CCCC1
|
c1cscn1
| 155.222
| 42.8508
| 1.5387
| 3
| 1
| 19
| 33.12
|
NC1CC2CNS(=O)(=O)C12
|
NC1CC2CNS(=O)(=O)C12
| true
|
CC1CC2CCC(C)(C)C12
|
O=S1(=O)NCC2CCC21
| 162.214
| 36.7929
| -1.3648
| 3
| 2
| 20
| 72.19
|
CNC(=N)C1=CSNC1=O
|
CNC(=N)c1cs[nH]c1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1ccs[nH]1
| 157.198
| 40.8281
| -0.01883
| 3
| 3
| 17
| 68.74
|
NC1C2C=CCN2S1(=O)=O
|
NC1C2C=CCN2S1(=O)=O
| true
|
CC1C2CCCC2C1(C)C
|
O=S1(=O)CC2C=CCN21
| 160.198
| 36.5292
| -1.145
| 3
| 1
| 18
| 63.4
|
CC1=C(C#C)S(=O)(=O)C=C1
|
C#CC1=C(C)C=CS1(=O)=O
| false
|
CCC1C(C)CCC1(C)C
|
O=S1(=O)C=CC=C1
| 154.19
| 39.5928
| 0.8357
| 2
| 0
| 16
| 34.14
|
CC(C)NC1=C(C)N=NS1
|
Cc1nnsc1NC(C)C
| false
|
CC(C)CC1CCCC1C
|
c1csnn1
| 157.242
| 43.4047
| 1.66682
| 4
| 1
| 21
| 37.81
|
N=C1NC(=S)N2CC(=O)C12
|
N=C1NC(=S)N2CC(=O)C12
| true
|
CC1CC(C)C2C(C)CC12
|
N=C1NC(=S)N2CC(=O)C12
| 155.182
| 38.9614
| -0.89493
| 3
| 2
| 15
| 56.19
|
CC(O)(CN)C1=NSN=C1
|
CC(O)(CN)c1cnsn1
| false
|
CCC(C)(C)C1CCCC1
|
c1cnsn1
| 159.214
| 38.5342
| -0.2957
| 5
| 2
| 19
| 72.03
|
CC1=CC2=C(S1)N=C(C)S2
|
Cc1cc2sc(C)nc2s1
| false
|
CC1CC2CC(C)CC2C1
|
c1nc2sccc2s1
| 169.274
| 46.971
| 2.97464
| 3
| 0
| 17
| 12.89
|
CC=CCC1=C(C)SC=C1
|
CC=CCc1ccsc1C
| false
|
CCCCC1CCCC1C
|
c1ccsc1
| 152.262
| 47.574
| 3.17512
| 1
| 0
| 22
| 0
|
CNC(=S)N1C(C)CC1C
|
CNC(=S)N1C(C)CC1C
| true
|
CCC(C)C1C(C)CC1C
|
C1CNC1
| 158.27
| 47.0377
| 0.9734
| 1
| 1
| 24
| 15.27
|
CC(C)C1C=NOS1(=O)=O
|
CC(C)C1C=NOS1(=O)=O
| true
|
CC(C)C1CCCC1(C)C
|
O=S1(=O)CC=NO1
| 163.198
| 37.1228
| 0.3568
| 4
| 0
| 19
| 55.73
|
CC1C2N1N=CCS2(=O)=O
|
CC1C2N1N=CCS2(=O)=O
| true
|
CC1C2CCCC(C)(C)C12
|
O=S1(=O)CC=NN2CC21
| 160.198
| 37.3678
| -0.5692
| 4
| 0
| 18
| 49.51
|
CC1NC(=S)NC1=CC#C
|
C#CC=C1NC(=S)NC1C
| false
|
CCCC1CC(C)CC1C
|
C=C1CNC(=S)N1
| 152.222
| 45.2474
| 0.3697
| 1
| 2
| 18
| 24.06
|
CS(=O)(=O)NC1CC(N)C1
|
CS(=O)(=O)NC1CC(N)C1
| true
|
CC1CC(CC(C)(C)C)C1
|
C1CCC1
| 164.23
| 38.9769
| -0.9747
| 3
| 2
| 22
| 72.19
|
O=C1CC=CCNS1(=O)=O
|
O=C1CC=CCNS1(=O)=O
| true
|
CC1CCCCCC1(C)C
|
O=C1CC=CCNS1(=O)=O
| 161.182
| 35.6865
| -0.6077
| 3
| 1
| 17
| 63.24
|
CCNN(C=C)C(=S)NC
|
C=CN(NCC)C(=S)NC
| false
|
CCCC(CC)C(C)CC
| 159.258
| 47.3704
| 0.4607
| 2
| 2
| 23
| 27.3
|
|
CN1C=C(C)C=CNC1=S
|
CC1=CN(C)C(=S)NC=C1
| false
|
CC1CCCC(C)C(C)C1
|
S=C1NC=CC=CN1
| 154.238
| 46.3937
| 1.2238
| 1
| 1
| 20
| 15.27
|
NS(=O)(=O)C(O)CN1CC1
|
NS(=O)(=O)C(O)CN1CC1
| true
|
CC(CC1CC1)C(C)(C)C
|
C1CN1
| 166.202
| 35.554
| -2.0911
| 4
| 2
| 20
| 83.4
|
CCN=C1SNC=C1OC
|
CCN=c1s[nH]cc1OC
| false
|
CCCC1CCCC1CC
|
N=c1cc[nH]s1
| 158.226
| 41.3257
| 1.0054
| 3
| 1
| 20
| 37.38
|
OC1=C2COC=CC2=NS1
|
Oc1snc2c1COC=C2
| false
|
CC1CCC2CCCCC12
|
C1=Cc2nscc2CO1
| 155.178
| 37.6018
| 1.3496
| 4
| 1
| 15
| 42.35
|
O=S1(=O)CC(=CO1)C1CC1
|
O=S1(=O)CC(C2CC2)=CO1
| false
|
CC1(C)CCC(C2CC2)C1
|
O=S1(=O)CC(C2CC2)=CO1
| 160.194
| 35.6788
| 0.6403
| 3
| 0
| 18
| 43.37
|
CC#CCS(=O)(=O)N(C)N
|
CC#CCS(=O)(=O)N(C)N
| true
|
CCCCC(C)(C)C(C)C
| 162.214
| 39.1872
| -0.855
| 3
| 1
| 20
| 63.4
|
|
CCC1=CCC2=C1N=CS2
|
CCC1=CCc2scnc21
| false
|
CCC1CCC2CCCC12
|
C1=Cc2ncsc2C1
| 151.234
| 44.086
| 2.4926
| 2
| 0
| 19
| 12.89
|
CC#CC1=C(O)C(N)=NS1
|
CC#Cc1snc(N)c1O
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 154.194
| 40.7432
| 0.8023
| 4
| 2
| 16
| 59.14
|
NC1=NC(OCC#C)=CS1
|
C#CCOc1csc(N)n1
| false
|
CCCCC1CCC(C)C1
|
c1cscn1
| 154.194
| 40.8544
| 0.7373
| 4
| 1
| 16
| 48.14
|
CCNS(=O)(=O)NC(C)=C
|
C=C(C)NS(=O)(=O)NCC
| false
|
CCCC(C)(C)CC(C)C
| 164.23
| 40.5462
| -0.0361
| 2
| 2
| 22
| 58.2
|
|
CCC1=CSC=C1C(N)=O
|
CCc1cscc1C(N)=O
| false
|
CCC1CCCC1C(C)C
|
c1ccsc1
| 155.222
| 42.2149
| 1.4094
| 2
| 1
| 19
| 43.09
|
CCN(C=C)S(=O)(=O)NO
|
C=CN(CC)S(=O)(=O)NO
| false
|
CCC(CC)C(C)(C)CC
| 166.202
| 36.419
| -0.3246
| 3
| 2
| 20
| 69.64
|
|
OCC1(OCS1(=O)=O)C=C
|
C=CC1(CO)OCS1(=O)=O
| false
|
CCC1(CC)CCC1(C)C
|
O=S1(=O)COC1
| 164.182
| 34.8856
| -0.7365
| 4
| 1
| 18
| 63.6
|
CON1CC=NN(C)C1=S
|
CON1CC=NN(C)C1=S
| true
|
CCC1CCCC(C)C1C
|
S=C1NCC=NN1
| 159.214
| 42.568
| 0.0659
| 3
| 0
| 19
| 28.07
|
CCC=CCC1=NC=NS1
|
CCC=CCc1ncns1
| false
|
CCCCCC1CCCC1
|
c1ncsn1
| 154.238
| 43.044
| 2.0468
| 3
| 0
| 20
| 25.78
|
C=CN(C=N)S(=O)(=O)C=C
|
C=CN(C=N)S(=O)(=O)C=C
| true
|
CCC(CC)C(C)(C)CC
| 160.198
| 39.9365
| 0.51227
| 3
| 1
| 18
| 61.23
|
|
C=C1OC(=O)S(=O)(=O)C1=C
|
C=C1OC(=O)S(=O)(=O)C1=C
| true
|
CC1CC(C)C(C)(C)C1C
|
C=C1OC(=O)S(=O)(=O)C1=C
| 160.15
| 33.6808
| 0.5788
| 4
| 0
| 14
| 60.44
|
O=CC1C2CNS(=O)(=O)N12
|
O=CC1C2CNS(=O)(=O)N12
| true
|
CCC1C2CCC(C)(C)C12
|
O=S1(=O)NCC2CN21
| 162.17
| 32.4015
| -1.9139
| 3
| 1
| 16
| 66.25
|
OC1C=C(CS1(=O)=O)C=O
|
O=CC1=CC(O)S(=O)(=O)C1
| false
|
CCC1CC(C)C(C)(C)C1
|
O=S1(=O)CC=CC1
| 162.166
| 33.9406
| -1.1415
| 4
| 1
| 16
| 71.44
|
CCCC1=NSC(O)=C1N
|
CCCc1nsc(O)c1N
| false
|
CCCC1CCC(C)C1C
|
c1cnsc1
| 158.226
| 42.1862
| 1.3834
| 4
| 2
| 20
| 59.14
|
S=C1N2CC2C2=CCCN12
|
S=C1N2CCC=C2C2CN12
| false
|
CC1C2CCCC2C2CC12
|
S=C1N2CCC=C2C2CN12
| 152.222
| 42.498
| 0.5587
| 1
| 0
| 18
| 6.25
|
OCC1=CC2=C(S1)C=CC2
|
OCc1cc2c(s1)C=CC2
| false
|
CCC1CC2CCCC2C1
|
C1=Cc2sccc2C1
| 152.218
| 42.9798
| 1.8097
| 2
| 1
| 18
| 20.23
|
OCC1CNC2=C1N=CS2
|
OCC1CNc2scnc21
| false
|
CCC1CCC2CCCC12
|
c1nc2c(s1)NCC2
| 156.21
| 40.4305
| 0.6445
| 4
| 2
| 18
| 45.15
|
CC1NCCC(O)S1(=O)=O
|
CC1NCCC(O)S1(=O)=O
| true
|
CC1CCCC(C)C1(C)C
|
O=S1(=O)CCCNC1
| 165.214
| 37.0083
| -0.9411
| 4
| 2
| 21
| 66.4
|
ClC1=CSN=C1C1CCN1
|
Clc1csnc1C1CCN1
| false
|
CC1CCCC1C1CCC1
|
c1cc(C2CCN2)ns1
| 174.656
| 42.4847
| 1.8309
| 3
| 1
| 17
| 24.92
|
CC1CN2SC(=O)C(Cl)=C12
|
CC1Cn2sc(=O)c(Cl)c21
| false
|
CC1CC2CC(C)C2C1C
|
O=c1cc2n(s1)CC2
| 175.64
| 42.004
| 1.6803
| 3
| 0
| 16
| 22
|
OCC1=NC(C=C)=C(O)S1
|
C=Cc1nc(CO)sc1O
| false
|
CCC1CC(C)C(CC)C1
|
c1cscn1
| 157.194
| 39.7926
| 0.984
| 4
| 2
| 17
| 53.35
|
CC1(C)C2C=CNC(=S)N12
|
CC1(C)C2C=CNC(=S)N21
| false
|
CC1CCCC2C1C2(C)C
|
S=C1NC=CC2CN12
| 154.238
| 44.5797
| 0.851
| 1
| 1
| 20
| 15.04
|
O=S1(=O)CC2(CC2N1)C#C
|
C#CC12CC1NS(=O)(=O)C2
| false
|
CCC12CC1CC(C)(C)C2
|
O=S1(=O)CC2CC2N1
| 157.194
| 36.5935
| -0.6887
| 2
| 1
| 17
| 46.17
|
CCC(=C)C=CS(C)(=O)=O
|
C=C(C=CS(C)(=O)=O)CC
| false
|
CCC(C)CCC(C)(C)C
| 160.238
| 43.4148
| 1.5109
| 2
| 0
| 22
| 34.14
|
|
CCC(=N)N1C=CSC1=O
|
CCC(=N)n1ccsc1=O
| false
|
CCC(C)C1CCCC1C
|
O=c1[nH]ccs1
| 156.21
| 41.9947
| 1.14517
| 4
| 1
| 18
| 45.85
|
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