Mrv0541 05031420202D          

 26 28  0  0  1  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    4.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992    4.0549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992    3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    4.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    6.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    5.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    6.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    5.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    3.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    6.0507    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    4.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    4.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359    3.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    2.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 12 14  1  6  0  0  0
 10 15  1  6  0  0  0
 11 16  1  6  0  0  0
 20  5  1  0  0  0  0
 21  9  1  0  0  0  0
 21 12  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
  9 23  1  6  0  0  0
 10 24  1  1  0  0  0
 11 25  1  1  0  0  0
 12 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03079

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=CC=CC=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/t9-,10-,11-,12+/m1/s1

> <INCHI_KEY>
YPYFPLLZCVEYCS-KKOKHZNYSA-N

> <FORMULA>
C12H15N2O7P

> <MOLECULAR_WEIGHT>
330.2305

> <EXACT_MASS>
330.061687356

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9001676651976571

> <JCHEM_AVERAGE_POLARIZABILITY>
29.504517067825823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-5-(1H-1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-2.4547708803244097

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.303787131564985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2246736034120247

> <JCHEM_PKA_STRONGEST_BASIC>
5.312828334832931

> <JCHEM_POLAR_SURFACE_AREA>
134.27

> <JCHEM_REFRACTIVITY>
72.4377

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03079

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00084

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Ribazole-5'-Phosphate Derivative

$$$$