5289090
  -OEChem-10051720003D

 50 50  0     0  0  0  0  0  0999 V2000
   -4.8280    2.9614   -0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585    1.0886    1.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288   -1.0936    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -0.2302    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.1948   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049    0.8961    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -1.9508   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -2.0428    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    1.1207   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    1.7590   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.8625   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    2.0686   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -0.2939   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -0.8931   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -2.2919   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.1631   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.5473   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    0.2686   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -0.0228   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592   -1.3697   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639    0.9239    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590    0.8694    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    0.2047    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562   -0.8505    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    1.5166    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339    0.5278   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -1.3380   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -2.6787   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330   -2.5165   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879   -2.5931    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -2.7909    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -1.4855    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.8547   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    2.6098   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    2.8146   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    1.5778   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    0.6778    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -2.6885   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -2.9876   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -2.3208   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    0.8407    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -1.5327   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    1.2536    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -2.1720   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375   -1.5173   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -1.5034   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    1.8709    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3338    1.6734   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3716   -0.0702   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699    0.3419    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 22  1  0  0  0  0
  2 50  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 18  2  0  0  0  0
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 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 44  1  0  0  0  0
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 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02699

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+

> <INCHI_KEY>
PLIUCYCUYQIBDZ-RMWYGNQTSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0998360668193144e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.68244955733997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.026809811666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
37.3

> <JCHEM_REFRACTIVITY>
98.61659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$