N5I
  Mrv0541 02241213572D          

 27 29  0  0  0  0            999 V2000
   -1.9978   -2.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    3.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    3.1038    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6004    2.6913    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1714    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    1.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.8267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0817    0.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.2532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7029   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9579   -1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -2.0436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -2.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    0.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    0.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 14 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  1  0  0  0
 16 26  1  6  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 27  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
DB08245

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=CC2=CC(=CC=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1

> <INCHI_KEY>
FQCJFJRLZCIFHB-YNEHKIRRSA-N

> <FORMULA>
C13H15N2O8P

> <MOLECULAR_WEIGHT>
358.2406

> <EXACT_MASS>
358.056601978

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9169901260148912

> <JCHEM_AVERAGE_POLARIZABILITY>
31.850695979552775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-hydroxy-5-(5-nitro-1H-indol-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
1.2291128883333342

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.257785941568953

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2319680632733125

> <JCHEM_PKA_STRONGEST_BASIC>
-3.244698302875761

> <JCHEM_POLAR_SURFACE_AREA>
144.29

> <JCHEM_REFRACTIVITY>
79.42349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08245

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE

$$$$