5805243
  -OEChem-09031812383D

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    2.2201   -0.6743    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2626    0.1912   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1543   -0.8029    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4270   -2.9673    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -2.9673   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3853   -4.1211   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14668

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3/b21-5+,22-6+

> <INCHI_KEY>
YWLLGDVBTLPARJ-OXAZHYLESA-N

> <FORMULA>
C22H22O4

> <MOLECULAR_WEIGHT>
350.414

> <EXACT_MASS>
350.151809188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.00742486705574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2E,4E)-4-[4-(acetyloxy)phenyl]hexa-2,4-dien-3-yl]phenyl acetate

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.653613683333333

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.840152856815998

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
102.66020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2E,4E)-4-[4-(acetyloxy)phenyl]hexa-2,4-dien-3-yl]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$