13945
  -OEChem-10051720223D

 34 35  0     1  0  0  0  0  0999 V2000
   -3.5858   -1.5242    0.1221 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433    1.1707    1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    4.0267   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.2409    0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    1.4079    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.2484   -0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -0.8601   -0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -2.4052    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.3218    0.1816 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787   -0.8327    0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -3.1283   -0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    2.7610   -0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4507    1.7618    0.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5091    2.1678   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    1.5074    0.3561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2148    0.6416   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -0.8832   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    0.3515    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -2.0324   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.9627   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    2.9164   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    2.2449    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    1.4252   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    2.9019   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    2.2182    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    0.0896   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    1.0712   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    4.6179   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -0.9000   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -2.9784   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -4.0205   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -3.1275   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -3.1035   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -1.4311   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03798

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NCMVOABPESMRCP-SHYZEUOFSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
NCMVOABPESMRCP-SHYZEUOFSA-N

> <FORMULA>
C9H14N3O7P

> <MOLECULAR_WEIGHT>
307.1971

> <EXACT_MASS>
307.056936329

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9148483841473054

> <JCHEM_AVERAGE_POLARIZABILITY>
26.195129069085244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-1.9868994935153905

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.264430548543871

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.154805471594232

> <JCHEM_PKA_STRONGEST_BASIC>
4.306973917548781

> <JCHEM_POLAR_SURFACE_AREA>
154.91

> <JCHEM_REFRACTIVITY>
63.907000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$