6473881
  -OEChem-10051722583D

 38 40  0     1  0  0  0  0  0999 V2000
    1.0114    1.3598   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    0.7984    1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    0.9084    1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    1.8878   -0.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1230    1.6025   -0.1251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5248    0.3784    0.4710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0816   -0.6252   -0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6218    0.9995    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    3.3065   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -2.1021   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.1248   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -0.2089   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -2.7601   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.5591    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.1458   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -2.0531    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -0.4183   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -2.3623    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    2.4326   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -0.0988    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -0.5072   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    0.5884    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    1.6223    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    3.8903   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    3.7928    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    3.3575   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -2.7054   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -2.1858    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -0.6148    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    0.3105   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -2.8029   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048   -3.8054   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.0244   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -0.9695   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -0.0499   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -1.8249    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -3.4319    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.1054    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13063

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1

> <INCHI_KEY>
KTEXNACQROZXEV-SLXBATTESA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.704303452396731e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
26.867692752509683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-en-13-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.071292598333333

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2427719335752

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
68.5529

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$