5282199
  -OEChem-11262016273D

 62 61  0     0  0  0  0  0  0999 V2000
    0.7674   -4.6577   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    2.9471   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    1.7487   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    2.5446   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309    1.7780    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    0.4595    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    2.2299    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    1.8407    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    2.4423    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.7162    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    2.2012   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    1.3906    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    2.4596   -2.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -1.4283    1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -2.6494    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.8763    1.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -1.1302   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -2.2936    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    0.6007   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476   -0.7359   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -3.5252   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063   -1.3429   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.7388    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -3.3012   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    3.4370    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    3.7076   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    1.2594   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    0.9997    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    1.6818   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    2.5565    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    0.6082    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987    0.2133    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    2.3050    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    3.0349    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    3.1475    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    2.9078   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749    0.7586    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    1.9152    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    2.5870   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    3.2592   -2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    1.5034   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -1.1035    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -3.3122    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -3.2358    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.1030    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.7345    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.2489    2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -2.0155   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576   -1.3432   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -0.3255   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -1.7031    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -1.7012   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    1.2131   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -0.5866   -2.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -1.9268   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -2.0064   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635   -1.2934    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009   -2.4004    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359   -2.3555    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -4.2439   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -2.9111   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.5892   -0.1130 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  4  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 36  1  0  0  0  0
 12 19  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  2  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15955

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+

> <INCHI_KEY>
HUCXKZBETONXFO-NJFMWZAGSA-N

> <FORMULA>
C23H38O

> <MOLECULAR_WEIGHT>
330.556

> <EXACT_MASS>
330.292265844

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5190573977359358e-20

> <JCHEM_AVERAGE_POLARIZABILITY>
43.44829376031231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
7.001104090333334

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.598762051814713

> <JCHEM_PKA_STRONGEST_BASIC>
-7.277827143039398

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
111.43109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$