5327012
  -OEChem-10051720413D

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    0.5436    2.4813    0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -0.2430   -0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    1.0312    0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165    5.2252    0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -3.9716    1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -3.1140   -1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -3.1497   -0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -0.3935   -0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    1.0546    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    1.6317   -0.4794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526   -1.3123    0.4827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -1.9910    0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -3.5212    0.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    1.0751   -0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3568    1.9320   -0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2880    1.1907    0.4038 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7783    3.0033    0.4490 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9788   -0.2309   -0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4593    4.2880   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.3502    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.0638    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    2.0622   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    0.2952   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221   -0.6938   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -2.2576    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    1.4122   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    2.3103   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    0.4387    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    3.2163    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -0.3548   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    4.1254   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    4.7215   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.2253    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.3112    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    3.0834   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6107   -1.5846    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -4.9395    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -3.9180   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -3.7139    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -4.3002    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04754

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](CP(O)(O)=O)O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/t4-,5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
HYAPEMYRVFIHDJ-QWEIRQIHSA-N

> <FORMULA>
C12H16N5O8P

> <MOLECULAR_WEIGHT>
389.2579

> <EXACT_MASS>
389.073649025

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1069009823204907

> <JCHEM_AVERAGE_POLARIZABILITY>
33.726685043728395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methyl}phosphonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-2.8540579659396865

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.222599919864615

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6940908679872189

> <JCHEM_PKA_STRONGEST_BASIC>
2.855609568050871

> <JCHEM_POLAR_SURFACE_AREA>
190.74999999999997

> <JCHEM_REFRACTIVITY>
81.79150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$