446856
  -OEChem-10051720083D

 37 39  0     1  0  0  0  0  0999 V2000
    4.8878    1.3480   -0.1150 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    0.0931    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -2.3587    1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -3.3710    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    0.6704    0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    1.5602   -1.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327    0.1179   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763    2.5746    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    0.0932    0.2651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    1.0899    1.8504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -2.0291   -0.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4859   -0.5288   -0.3777 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1564   -2.1846   -0.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7275   -0.9409    0.2476 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0512   -0.4936   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.2934   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    0.5888    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    0.9148    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -0.0094   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    1.2617    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    0.3430   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051    0.9672   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -2.6387   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -0.3148   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.1659   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -1.0803    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -0.2487   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -1.2847   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -3.3207    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021   -3.3489    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    0.5539    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.4963   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5402    1.2288   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    2.0255   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8877    0.2938   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
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  1  8  2  0  0  0  0
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  2 14  1  0  0  0  0
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  4 13  1  0  0  0  0
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  5 15  1  0  0  0  0
  6 36  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB03079

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=CC=CC=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/t9-,10-,11-,12+/m1/s1

> <INCHI_KEY>
YPYFPLLZCVEYCS-KKOKHZNYSA-N

> <FORMULA>
C12H15N2O7P

> <MOLECULAR_WEIGHT>
330.2305

> <EXACT_MASS>
330.061687356

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9001676651976571

> <JCHEM_AVERAGE_POLARIZABILITY>
29.504517067825823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-5-(1H-1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-2.4547708803244097

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.303787131564985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2246736034120247

> <JCHEM_PKA_STRONGEST_BASIC>
5.312828334832931

> <JCHEM_POLAR_SURFACE_AREA>
134.27

> <JCHEM_REFRACTIVITY>
72.4377

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$