Mrv0541 05041409492D          

 28 28  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  1  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 16  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 25  8  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
 26 25  1  0  0  0  0
 27  2  1  0  0  0  0
 28  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03287

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(OCCN)=C(\[H])/C(=N\CC1=C(COP(O)(O)=O)C=NC(C)=C1O)/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,17-12+

> <INCHI_KEY>
OBCQKAZQAHYUOZ-CALQLVRRSA-N

> <FORMULA>
C14H20N3O8P

> <MOLECULAR_WEIGHT>
389.2977

> <EXACT_MASS>
389.098801143

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7286660114218628

> <JCHEM_AVERAGE_POLARIZABILITY>
35.880539998368775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-4.373241084319143

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0929774081575045

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7835653649179295

> <JCHEM_PKA_STRONGEST_BASIC>
9.496541467209862

> <JCHEM_POLAR_SURFACE_AREA>
184.78999999999996

> <JCHEM_REFRACTIVITY>
90.98680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03287

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02640

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoic Acid

$$$$