6438629
  -OEChem-05231917223D

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   -4.6335    1.0551   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2854   -0.7909    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    0.1755    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -1.7562    0.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1069    2.1289    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    1.7703   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498    0.8118    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -2.0250    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    0.1741    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    0.7461    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    2.1936    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.0639    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    0.5338    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.2560   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    0.1160    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587    1.5363    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624   -0.8257   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311   -0.6455   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143   -0.3352   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1587   -1.3445   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4198    1.6855    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9242    2.3172   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7046    1.0521   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    1.8442    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2769   -2.6449    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -3.4426   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1168    2.3240    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1 39  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00298

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KGUMXGDKXYTTEY-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/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

> <INCHI_KEY>
KGUMXGDKXYTTEY-FRCNGJHJSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32568460743711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.783556644

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.183567392005994

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.757033683630807

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4063079208923037

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
99.3063

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-6-hydroxywarfarin

> <JCHEM_VEBER_RULE>
0

$$$$