Mrv1572004061618072D          

 24 24  0  0  0  0            999 V2000
   -5.0035    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  2  0  0  0  0
  6  8  1  0  0  0  0
 16 17  1  0  0  0  0
  1  6  1  0  0  0  0
 17 18  2  0  0  0  0
  4  9  1  0  0  0  0
 17 19  1  0  0  0  0
  2  3  1  0  0  0  0
 18 20  1  0  0  0  0
  5 10  1  0  0  0  0
 20 21  1  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  2  0  0  0  0
  4  5  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001720

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+

> <INCHI_KEY>
QGNJRVVDBSJHIZ-QHLGVNSISA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.496

> <EXACT_MASS>
328.24023027

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74607120748022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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-yl acetate

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
5.135218583333335

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004456796498005

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
107.0749

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin A acetate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001720

> <NAME>
Vitamin A acetate

> <DRUG_DRUGBANK_ID>
DB00162

> <DRUG_NAME>
Vitamin A

> <CAS_NUMBER>
127-47-9

> <UNII>
3LE3D9D6OY

$$$$