8965
  -OEChem-04250617252D

 52 54  0     1  0  0  0  0  0999 V2000
    3.3100    3.6123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    4.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    1.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    3.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6565   -4.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741   -3.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680   -1.8530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -3.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1760    1.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0421   -0.3877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1760    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741   -2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680   -3.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -3.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    4.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    1.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    0.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098   -3.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    1.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -0.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -0.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -2.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -3.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -4.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -4.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -1.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -4.5423    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  4  1  0  0  0  0
  1  8  2  0  0  0  0
  2 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4 32  1  0  0  0  0
 15  5  1  6  0  0  0
  5 34  1  0  0  0  0
 16  6  1  1  0  0  0
  6 35  1  0  0  0  0
 17  7  1  1  0  0  0
  7 36  1  0  0  0  0
  9 22  2  0  0  0  0
 10 24  2  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 11 26  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 37  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 25  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 28  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 29  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8965

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAIAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQCCAADBzhmAYzwIPAAxCoQydydICCAAEhAgABiAEodIiLcCrA2ZGUYAhnhSLZyAfwkIIOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_NIST_INCHI>
InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m1/s1/f/h20,27-28H

> <PUBCHEM_CACTVS_XLOGP>
-2.244

> <PUBCHEM_CACTVS_EXACT_MASS>
456.105

> <PUBCHEM_OPENEYE_MF>
C17H21N4O9P

> <PUBCHEM_OPENEYE_MW>
456.344

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
201.58

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
456.105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
152123

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000146178

> <PUBCHEM_SUBSTANCE_SYNONYM>
130-40-5
146-17-8
22251-85-0
4-26-00-02554 (Beilstein Handbook Reference)
6184-17-4
BRN 0068086
EINECS 205-664-7
FMN
Flanin
Flavin mononucleotide
Flavine mononucleotide
Flavol
RIBOFLAVIN PHOSPHATE
Riboflavin 5'-(dihydrogen phosphate)
Riboflavin 5'-monophosphate
Riboflavin 5'-phosphate
Riboflavin mononucleotide
Riboflavin monophosphate
Riboflavin, 5'-(dihydrogenphosphate)-
Riboflavine 5'-(dihydrogen phosphate)
Riboflavine 5'-monophosphate
Riboflavine 5'-phosphate
Riboflavine dihydrogen phosphate
Riboflavine monophosphate
Riboflavine phosphate
Vitamin B2 phosphate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
130-40-5
146-17-8
22251-85-0
6184-17-4

> <PUBCHEM_XREF_EXT_ID>
000146178

> <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=000146178

> <PUBCHEM_CID_ASSOCIATIONS>
8965  1

> <PUBCHEM_BONDANNOTATIONS>
11  23  8
11  26  8
12  22  8
12  24  8
13  22  8
13  23  8
14  25  8
14  27  8
24  25  8
26  27  8
26  30  8
27  31  8
28  29  8
28  30  8
29  31  8
15  5  6
16  6  5
17  7  5

$$$$