2825631
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4.5124
5.3692
9.661
6.6564
6.2962
7.9808
7.3413
4.015
3.3334
2.3191
2
2.6994
3.7086
5.0091
5.3181
5.6782
6.9654
8.3618
8.6837
9.0281
3.1066
3.8631
1.7053
2.3001
1.6212
1.4516
2.9396
2.1773
8.1655
8.5658
9.4412
9.4904
1.6951
-1.5324
0.2529
-0.3734
1.3208
0.8099
-1.1581
0.1644
-0.6151
-0.4067
0.5783
1.3419
1.1101
0.1619
1.1129
-0.5813
0.5777
-0.9494
0.0412
-1.6951
-1.1921
-0.9373
-0.4941
-1.0264
1.0692
0.2892
1.9135
1.6763
1.4018
-2.1082
-2.1575
-1.282
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
4
5
5
6
6
7
8
8
14
14
18
13
15
7
16
17
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17
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13
14
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16
19
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
559
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073B000400000000000000000000000000120000000304080000000000048818000001E04180000000C0881D800038182C00008AC03017074009300816408101788111044C888203AA0DC9184018878890228C9471888C08E80000000000000000000000000080000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C13H12N4O2S/c1-6-10(18)14-13-15-11-9(12(19)17(13)16-6)7-4-2-3-5-8(7)20-11/h2-5H2,1H3,(H,14,15,18)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
SOHRSFUHTAXBQW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
288.068097
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C13H12N4O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
288.32498
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NN2C(=O)C3=C(N=C2NC1=O)SC4=C3CCCC4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NN2C(=O)C3=C(N=C2NC1=O)SC4=C3CCCC4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
102
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
288.068097
20
0
0
0
0
0
0
0
1
5