133967
  -OEChem-10061700053D

 48 51  0     1  0  0  0  0  0999 V2000
   -4.2681   -1.5380    1.2446 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4962    1.2962    0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    0.4655    0.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1620   -0.6557   -0.4040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6193   -0.5736    0.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2550    0.7921   -0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1698    0.4561   -0.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0234    1.8602    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    1.8465    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -1.5938   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -2.0317   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -0.9764   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    1.2991    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    0.4717    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -1.0147    0.0299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3047    1.1728   -1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -2.0639   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    1.0604   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -1.1374   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    1.1624    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -0.2977    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.2078    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182   -0.5166   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.6983    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    2.2830   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    2.5562    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    1.6498    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    2.8412    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -2.5919   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -1.6585   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -2.7694   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -2.3597    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.0006    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    2.3615    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -1.2136   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    2.1544   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.2279   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993    0.4682   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -3.0537   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    2.1298   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.9700   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    0.5658   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -2.1859   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.8453   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    1.7263    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.6049   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -0.6956    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275   -0.3706    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06250

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@]34C)[C@@H]1C[C@@H](F)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h6,13-16H,3-5,7-11H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1

> <INCHI_KEY>
VHZXNQKVFDBFIK-NBBHSKLNSA-N

> <FORMULA>
C19H27FO

> <MOLECULAR_WEIGHT>
290.422

> <EXACT_MASS>
290.204593652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.21762105086937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,13R,15S)-13-fluoro-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.768449435666667

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.482288950682754

> <JCHEM_PKA_STRONGEST_BASIC>
-8.184125384914678

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
82.78949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,13R,15S)-13-fluoro-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

> <JCHEM_VEBER_RULE>
1

$$$$