Mrv0541 02231219582D          

 22 21  0  0  0  0            999 V2000
   22.8663  -17.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517  -19.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2967  -18.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5822  -17.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5808  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2952  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8663  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0097  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7242  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4387  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4373  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1532  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7228  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8676  -18.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0084  -17.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2938  -17.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0084  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2938  -16.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5793  -15.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5822  -18.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5793  -14.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CC(O)C(O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-

> <INCHI_KEY>
XEBKSQSGNGRGDW-YFHOEESVSA-N

> <FORMULA>
C18H34O4

> <MOLECULAR_WEIGHT>
314.4602

> <EXACT_MASS>
314.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.07542119823407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12Z)-9,10-dihydroxyoctadec-12-enoic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.322176317

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.874418489893223

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6153253509261605

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148519607080268

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
90.4332

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10-DiHOME

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0219572

> <GENERIC_NAME>
9,10-dihome

$$$$