1320
  Mrv0541 02231215232D          

 25 27  0  0  0  0            999 V2000
    6.9218    1.8428    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110   -0.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    2.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    2.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    1.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461    0.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    0.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9656    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -2.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01320

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)

> <INCHI_KEY>
XWLUWCNOOVRFPX-UHFFFAOYSA-N

> <FORMULA>
C16H15N2O6P

> <MOLECULAR_WEIGHT>
362.2739

> <EXACT_MASS>
362.066772734

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8643708912696701

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22749727305599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.6680293453333337

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.497641162404473

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4607412065630265

> <JCHEM_PKA_STRONGEST_BASIC>
-9.658399928883057

> <JCHEM_POLAR_SURFACE_AREA>
116.17

> <JCHEM_REFRACTIVITY>
87.05370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01320

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fosphenytoin

> <SYNONYMS>
(3-Phosphoryloxymethyl)phenytoin; Fosfenitoina; Fosphenytoin; Fosphenytoine; Fosphenytoinum

> <PRODUCTS>
Cerebyx; Fosphenytoin; Fosphenytoin Sodium; Fosphenytoin sodium; Sesquient

> <INTERNATIONAL_BRANDS>
Prodilantin; Sesquient

> <SALTS>
Fosphenytoin sodium

$$$$