115116
  -OEChem-02062018033D

 43 46  0     1  0  0  0  0  0999 V2000
   -4.6738    1.3250   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -1.4165   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    0.0085    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    0.5490   -0.1284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3750   -0.7854    0.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3174    0.6839    0.2135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4574   -0.4612   -0.5100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6825   -1.9178   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    1.6033    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -1.8518   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    2.0289   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -0.5384    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    0.9493    0.0674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3051   -1.0043    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -0.3436   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    2.1432    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404    0.9020    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -1.4438   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    1.0029    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -1.3276   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -0.1057    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    0.5591   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    0.5934    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -0.3165   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -1.8651   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -2.8929   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    2.5501   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    1.7936    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -2.1391    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -2.6178   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    2.8645    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    2.1235   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763    1.1865    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -1.9539    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -1.0418    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -0.2250    2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.3504    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    3.0000   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -2.4137   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375    0.8903   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9585    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -2.2019   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128   -0.8573    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2 12  2  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03004

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1

> <INCHI_KEY>
WPOCIZJTELRQMF-QFXBJFAPSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.3655

> <EXACT_MASS>
286.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004716385924570509

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06292129722553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3aS,3bR,9bS,11aS)-2,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.4379631133333346

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.382598462498432

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.32656801437019

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5064186208395793

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
80.57459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

$$$$