46937135
  -OEChem-10051721173D

 39 41  0     1  0  0  0  0  0999 V2000
   -5.1785   -1.5440    0.1256 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    0.8835    0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    3.8117    0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084   -0.3444    0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -2.2710   -1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3359   -0.7622   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -2.4476    1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7067    0.4506    0.1623 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.6829   -0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.0957    0.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329   -0.5212   -0.0120 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4947    1.2695    0.3105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2143    2.5930   -0.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8969    1.9548   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    1.5825    0.3477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6993    0.5538   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.1485    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -1.1863   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -1.1485   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -1.9800   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    1.2341    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.3755   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    0.9849    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -0.2991    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    1.9532    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    2.8249   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    1.2173   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    2.6680   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    2.0628    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -0.0158   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    1.0516   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.4352   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    4.1824    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -3.0442   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    2.2380    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -2.3854   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    1.8323    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092   -1.2682   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -3.0856   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 38  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <DATABASE_ID>
DB08245

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$