444732
  -OEChem-02082014363D

 44 44  0     1  0  0  0  0  0999 V2000
   -0.7418    2.1044   -1.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -0.2260   -1.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6595   -2.0603   -0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -1.5971    0.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338   -1.8005    0.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    1.9263    0.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9473    1.6488   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    0.7927   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    1.4739    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    3.4215    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686   -0.7873   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    0.7774    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    0.0505   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -0.0235    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.7503   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    0.5415    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -0.2066    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -1.6425    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -2.3837   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    0.2413    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674   -0.6511    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.8493   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    1.3937    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    1.9726   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    3.6382    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    4.0210   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    3.7624    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5553   -0.0349    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3713   -1.7433   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.8095   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -1.2505    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -2.3893    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472   -1.4952    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04297

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1

> <INCHI_KEY>
RTKIYFITIVXBLE-QEQCGCAPSA-N

> <FORMULA>
C17H22N2O3

> <MOLECULAR_WEIGHT>
302.3682

> <EXACT_MASS>
302.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0024717851956140707

> <JCHEM_AVERAGE_POLARIZABILITY>
34.05933146673187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.4096309773333324

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.090004411076219

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.567311454805958

> <JCHEM_PKA_STRONGEST_BASIC>
3.360376109059741

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
90.23889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

$$$$