6OB
  Mrv0541 02241213162D          

 23 22  0  0  0  0            999 V2000
   -0.3713   -0.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3726   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    2.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    1.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -0.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -0.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07208

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07208

> <DRUG_GROUPS>
experimental

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

$$$$