440624
  -OEChem-02062018173D

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   -0.1911   -0.1698   -0.5781 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9431   -0.9400    1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.0902   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    2.5493    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3881    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -0.9279   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    1.6202    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.6815   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    0.5912    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -2.4772    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9681    0.8410    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03006

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1

> <INCHI_KEY>
WHEUWNKSCXYKBU-QPWUGHHJSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.3921

> <EXACT_MASS>
300.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005116555074165752

> <JCHEM_AVERAGE_POLARIZABILITY>
34.336101957967095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9bS,11aS)-7-hydroxy-8-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.151357768333334

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.290800079662366

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8825219384223155

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
85.54559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

$$$$