Mrv0541 02231218592D          

 20 21  0  0  1  0            999 V2000
    1.3231    0.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    0.0480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9401   -0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    0.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    0.0274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5313   -0.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8931    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    1.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.2708    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -1.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    0.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03798

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03798

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01134

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxycytidine-5'-Monophosphate

$$$$