Mrv0541 05041409192D          

 29 28  0  0  1  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    0.9355    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  6  0  0  0
 13  7  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  1  0  0  0
 23  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
  5 26  1  6  0  0  0
  6 27  1  6  0  0  0
  8 28  1  1  0  0  0
  9 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02433

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CN(CC(O)O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8-,9-/m1/s1

> <INCHI_KEY>
ATILYNKCRYHYEP-SQEXRHODSA-N

> <FORMULA>
C9H23NO13P2

> <MOLECULAR_WEIGHT>
415.2253

> <EXACT_MASS>
415.064462851

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7031282156891905

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93863809950066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-6-[(2,2-dihydroxyethyl)(phosphonomethyl)amino]-2,3,4,5-tetrahydroxyhexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-7.002513330071675

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.494183852398998

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7957312682973527

> <JCHEM_PKA_STRONGEST_BASIC>
6.708178025531516

> <JCHEM_POLAR_SURFACE_AREA>
248.90999999999997

> <JCHEM_REFRACTIVITY>
78.9022

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02433

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02492

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid

$$$$