46937060
  -OEChem-10051720583D

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    2.8662    1.8342   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9468    2.7077   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129    2.8956   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384    2.1717   -0.5969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2771   -2.5933   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    2.5157    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -1.6947   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -2.4144    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9455    1.9231   -1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0217   -2.0868    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    3.1767    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    3.3908   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    1.1070    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4724   -4.5400   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -4.0246    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07208

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(C\C=C/CCCCC)\C=C\CC(=O)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-11-16(19)13-10-14-17(20)12-8-9-15-18(21)22/h6-7,10,13,16,19H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10+/t16-/m0/s1

> <INCHI_KEY>
OJFOOCZBVPQYRS-PSDPTOBYSA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.4284

> <EXACT_MASS>
310.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9969310733005019

> <JCHEM_AVERAGE_POLARIZABILITY>
36.436651757424904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.011848002

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.17267533246243

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.48832148121856

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6221553907449708

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
90.67569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$