6437063
  -OEChem-05231917233D

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   -3.7642    1.1321   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2623   -0.7172   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.0980   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -0.0629   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.5078   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    0.2490    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529   -0.1013   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688   -1.4579   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    0.7997    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417    0.6320    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3559   -2.5049   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  2  0  0  0  0
  2 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00455

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

> <INCHI_KEY>
GGCUJPCCTQNTJF-FRCNGJHJSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.61112347363423

> <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-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.347084349666667

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.757033385609773

> <JCHEM_PKA_STRONGEST_BASIC>
-4.751393815359125

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
98.484

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-6-hydroxywarfarin

> <JCHEM_VEBER_RULE>
0

$$$$