Mrv1909 04202116422D          

 21 20  0  0  1  0            999 V2000
    3.5508    0.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    1.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -0.8072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8328   -1.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  1  2  1  0  0  0  0
  9  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02955

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC[C@@H](O)C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1

> <INCHI_KEY>
WBHHMMIMDMUBKC-QJWNTBNXSA-N

> <FORMULA>
C18H34O3

> <MOLECULAR_WEIGHT>
298.467

> <EXACT_MASS>
298.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.046569141097782006

> <JCHEM_AVERAGE_POLARIZABILITY>
37.83495169461362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,12R)-12-hydroxyoctadec-9-enoic acid

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
5.397079924

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.401256348683585

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167501938923

> <JCHEM_PKA_STRONGEST_BASIC>
-1.311090691120916

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
89.0717

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ricinoleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02955

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02762

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ricinoleic acid

> <SYNONYMS>
(cis,R)-12-hydroxyoctadec-9-enoic acid; (Z,R)-12-hydroxyoctadec-9-enoic acid; 12-Hydroxy-9-octadecenoic acid; 12-Hydroxy-cis-9-octadecenoic acid; 12-hydroxyoleic acid; Ricinoleic acid; Ricinolic acid; Ricinolsäure

$$$$