Mrv0541 02231219582D          

 23 22  0  0  1  0            999 V2000
   26.2070  -18.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9214  -20.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0648  -18.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4945  -20.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7801  -18.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4936  -19.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2080  -20.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2070  -19.6743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.7791  -20.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9224  -19.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4927  -20.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7782  -19.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9214  -20.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.0648  -19.6743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.6369  -20.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0638  -20.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3514  -19.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6360  -19.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3502  -20.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3493  -19.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0656  -20.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6348  -20.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7801  -19.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
 13  2  1  6  0  0  0
 14  3  1  1  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296165

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1

> <INCHI_KEY>
MDIUMSLCYIJBQC-MVFSOIOZSA-N

> <FORMULA>
C18H34O5

> <MOLECULAR_WEIGHT>
330.4596

> <EXACT_MASS>
330.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.03819941809534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10E,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.24727271

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.636226243564447

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6767451828624695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471921473040265

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
91.79469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10E,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0296165

> <GENERIC_NAME>
pinellic acid

$$$$