638015
  -OEChem-10261720083D

 49 49  0     0  0  0  0  0  0999 V2000
    8.7049   -1.1237    0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    0.8655    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    0.1864    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892   -1.2663    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -0.0455   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -2.0545   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -1.3604   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148    1.1952    1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713    2.1943   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    0.5928   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -2.3078   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    0.0016   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.5792   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    1.9762   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -0.0553   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    0.4244   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.3151    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    0.0840    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    1.4589   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.6896    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287   -0.3403    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192    0.2275   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580    0.7312    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8938   -1.7028    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -1.3434    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596   -2.2658   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544   -3.0224    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191    1.7805    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    0.2892    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953    1.7861    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615    2.7493   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    2.8608   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    2.0145   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    1.5769   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -2.8893   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -1.8125   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -3.0176   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -0.9717    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    2.4097   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    2.6726   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    1.9942   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -1.0622    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    1.4134   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.3130    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    2.2224    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145    1.5465   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    1.7544   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.6829    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059    0.6427   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 45  1  0  0  0  0
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 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

> <INCHI_KEY>
NCYCYZXNIZJOKI-OVSJKPMPSA-N

> <FORMULA>
C20H28O

> <MOLECULAR_WEIGHT>
284.4357

> <EXACT_MASS>
284.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69258909408052

> <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-tetraenal

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
4.855751458666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.061304726121949

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
96.8654

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
retinaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$