ChEBI
  Mrv0541 02241222352D          

 18 18  0  0  1  0            999 V2000
    7.3235   -9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9914   -8.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   -9.8784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6585   -9.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -9.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4433   -8.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873  -10.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923  -10.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -7.7752    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683   -8.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994   -7.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -6.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -8.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6016   -8.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -7.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4109   -7.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131   -7.1737    0.0000 N   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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  6  0  0  0
  3  8  1  6  0  0  0
  1  9  1  1  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
  9 11  1  0  0  0  0
 15  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02236

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1

> <INCHI_KEY>
OBQMLSFOUZUIOB-HJZCUYRDSA-N

> <FORMULA>
C7H15N2O8P

> <MOLECULAR_WEIGHT>
286.1764

> <EXACT_MASS>
286.056601978

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9867054972443633

> <JCHEM_AVERAGE_POLARIZABILITY>
23.69389940697626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R)-5-(2-aminoacetamido)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-4.650616976017661

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.245768050847792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255744528280512

> <JCHEM_PKA_STRONGEST_BASIC>
8.141960108603826

> <JCHEM_POLAR_SURFACE_AREA>
171.57000000000002

> <JCHEM_REFRACTIVITY>
55.294799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02236

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycinamide Ribonucleotide

$$$$