444795
  -OEChem-05231917203D

 50 50  0     0  0  0  0  0  0999 V2000
    7.9777    1.3595    1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0170   -0.1977   -0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -0.8277    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -0.1446    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322    1.3333    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    0.0349   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    2.0538   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    1.3311   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439   -2.2043   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -1.0618    1.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -0.6273   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    2.2288   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.0284   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -0.6280   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -2.0586   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.0152   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.4843   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    0.2675    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.1363   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -1.5465   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    0.7688    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    0.5524    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0142   -0.6423    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793   -0.2504   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993    1.4764    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2339    1.7733    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    3.0493    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045    2.2063   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391   -2.0955   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -2.8651   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -2.7301    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760   -1.6100    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541   -1.6520    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.1192    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -1.6385   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    1.6871   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    2.8562   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948    2.8974   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.9743    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -2.1352   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -2.5069   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -2.7086   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.0467    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -1.4955   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    1.2881    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -1.6851   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -1.8275   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -2.2676    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    1.7555    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9541    1.2649    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 50  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00755

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+

> <INCHI_KEY>
SHGAZHPCJJPHSC-YCNIQYBTSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.442

> <EXACT_MASS>
300.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.845994315681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-tetraenoic acid

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.014367711

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.757033385475081

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.79079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-6-hydroxywarfarin

> <JCHEM_VEBER_RULE>
1

$$$$