6850756
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2.269
0.5369
8.1496
7.2836
10.1502
8.4181
2.6424
4.0812
2.269
1.403
4.0812
9.8817
10.1502
3.135
3.135
2.269
1.403
4.6648
4.3919
2.269
0.5369
9.0157
9.0157
10.7477
9.8817
10.7477
9.8817
8.1496
9.2841
8.4181
8.4181
10.1502
9.2841
9.2841
2.1424
3.1424
3.4514
1.8334
3.2006
3.2006
5.2848
4.9812
4.5845
3.8026
1.649
2.269
2.889
0.8469
0
0.2269
8.4787
11.2847
9.8817
11.2847
9.2617
9.8817
10.5017
7.8812
7.8812
10.6871
9.2841
10.1502
3.5068
1.778
4.0411
1.2438
5.7975
2.7975
4.62
3.12
10.7388
10.7388
8.1409
4.6022
2.7975
4.2975
2.9928
1.62
7.7388
4.2975
3.2975
4.7975
3.2975
3.7975
5.5527
1.7975
4.7975
2.12
3.12
2.12
3.62
3.12
0.62
3.62
9.2388
8.7388
7.7388
8.7388
7.2388
10.2388
9.6797
9.6797
8.7286
8.7286
4.914
2.681
3.7975
5.3601
6.1421
5.7454
1.7975
1.1775
1.7975
5.3344
5.1075
4.2606
1.81
1.81
4.24
3.43
0.62
0
0.62
9.0488
7.4288
9.0488
6.6188
11.3588
10.1813
10.1813
8.537
8.537
8
8
8
8
8
8
3
3
8
8
8
8
8
8
8
8
8
8
8
7
7
12
12
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14
15
22
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29
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37
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
594
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB8000000000000000000000000000001220000002C58B000000000004001F800001E00000800000C28E19A063F8C930C1640A80239F7FC0082882135222009D821BE6CD88C66FAC4FDBB9679A8EEC733C8F9C69811020C00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
furan;1-methylpyridin-1-ium-3-carboxylate;nicotinic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
furan;1-methyl-3-pyridin-1-iumcarboxylate;3-pyridinecarboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
furan;nicotinic acid;trigonelline;1,3,7-trimethyl-4,5-dihydropurine-2,6-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GCXWWLLWAMSGEL-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
524.201947
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H28N6O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
524.52582
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
164
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
524.201947
38
2
0
2
0
0
0
0
4
2