5289221
  -OEChem-10051721203D

 35 36  0     1  0  0  0  0  0999 V2000
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    4.1238   -2.6214   -0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.8433    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -0.7895    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -0.6969    0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691   -1.0564   -1.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755   -0.5436    0.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    1.3769   -0.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    2.6525   -0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -0.5656   -0.7598 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7785    0.6596   -0.4698 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0634   -0.6208    0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5358   -0.6009   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    1.7723    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251   -1.3296   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -0.0474   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -1.1864    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.0796   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -1.2185    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.6651    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    3.8122   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800   -1.0505   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    0.9629   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -0.6306    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    0.4083   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -1.6483    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    2.4836   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -3.0872   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    0.3590   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1050    4.6892   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    3.9467    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8605   -0.2100    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
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 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08434

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C(O)=O)[C@]([H])(C(=O)NC)[C@]1([H])C1=CC=C(OP(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1

> <INCHI_KEY>
GIIUHKRUTUSHAB-IVZWLZJFSA-N

> <FORMULA>
C12H14NO7P

> <MOLECULAR_WEIGHT>
315.2158

> <EXACT_MASS>
315.050788319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7815523724339544

> <JCHEM_AVERAGE_POLARIZABILITY>
27.91944206825901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.3406789246666663

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.915600685674121

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.784003132680963

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9796867603982569

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
70.49910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$