14180
  -OEChem-04250617262D

 37 38  0     1  0  0  0  0  0999 V2000
    7.2682   -3.2767    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.6804   -2.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8560   -4.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -2.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592   -3.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772   -2.6889    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7757    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6859   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0981   -1.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7891   -0.8121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0981   -1.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726   -4.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -0.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -3.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286   -2.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8568   -3.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505    0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104   -1.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 23  1  0  0  0  0
 15  4  1  1  0  0  0
  4 24  1  0  0  0  0
 16  5  1  1  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 17  2  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 13 11  1  6  0  0  0
 11 19  1  0  0  0  0
 11 20  2  0  0  0  0
 14 12  1  6  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
14180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgAQCCAADBThmgY8gJNMFxCoQjF3VICCgCA1AiAI2CE4ZNgLMPrA1ZGOYYhngADbycb4MQoMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]oxolan-2-yl]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]oxolan-2-yl]pyridine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide

> <PUBCHEM_NIST_INCHI>
InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1/f/h17H,12H2

> <PUBCHEM_CACTVS_EXACT_MASS>
334.057

> <PUBCHEM_OPENEYE_MF>
C11H15N2O8P

> <PUBCHEM_OPENEYE_MW>
334.219

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@H]([C@@H](O2)COP(=O)(O)[O-])O)O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
166.25

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
334.057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
157468

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
001094617

> <PUBCHEM_SUBSTANCE_SYNONYM>
1094-61-7
3-(Aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium
EINECS 214-136-5
NICOTINAMIDE MONONUCLEOTIDE
NMN
Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)-, inner salt

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1094-61-7

> <PUBCHEM_XREF_EXT_ID>
001094617

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=001094617

> <PUBCHEM_CID_ASSOCIATIONS>
14180  1
6093202  2

> <PUBCHEM_BONDANNOTATIONS>
13  11  6
11  19  8
11  20  8
14  12  6
18  19  8
18  21  8
20  22  8
21  22  8
15  4  5
16  5  5

$$$$