445354
  -OEChem-04101817223D

 51 51  0     0  0  0  0  0  0999 V2000
    8.2309    1.0896    1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065   -0.7529    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652   -0.0058    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242    1.4800    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    0.0258   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    2.1131   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    1.3155   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424   -2.1475   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -0.9426    2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -0.7068   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.1331   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -0.1585   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -0.8224   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -2.2702   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -0.1038   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -0.5477   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    0.2624   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.0870   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -1.4939   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    0.8629    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    0.7566    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908   -0.4394    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944   -0.1331   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    1.6479    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048    1.9667    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    3.1128    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197    2.2521   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -2.0780   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195   -2.8411    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -2.6130    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -1.4288    2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -1.5728    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    0.0123    2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -1.7305   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    2.7968   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205    1.5315   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.7639   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    0.8581    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -2.7136   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -2.8781   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -2.3789   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    0.9392    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -1.5740   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    1.2896    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -2.2157    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554   -1.6833   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -1.7140   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939    1.8551    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527    1.4805   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.2276   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099    0.4112    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
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 21 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00162

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

> <INCHI_KEY>
FPIPGXGPPPQFEQ-OVSJKPMPSA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.4516

> <EXACT_MASS>
286.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5403584594368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
4.694093173000001

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.435769749539965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1707943115512176

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
97.92339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin A

> <JCHEM_VEBER_RULE>
1

$$$$