656615
  -OEChem-10051722003D

 56 59  0     1  0  0  0  0  0999 V2000
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    6.4301   -1.9350   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6085   -2.2981   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685   -3.0410    0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    1.1636    0.6237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8021    0.8109   -0.7159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7141    1.0526   -0.6728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9900    0.9306    0.2427 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3152    0.1324    0.4388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9046    0.2634    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.5572   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    0.3800    1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.4966   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    0.1876    0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3005    2.6493    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586   -0.5295    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    0.8029   -1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -0.1828   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -0.8403    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    1.5981    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    0.2343   -2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023   -0.6856   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394   -1.0476    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -0.8862   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732   -1.3507   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523   -2.1249   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.2610   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    2.1058   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.9044    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3462    0.5044    2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    1.0919   -2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    2.5986   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    1.3612    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757   -0.3575    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    2.4980   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    0.8873   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    3.3553    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    2.8399    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    2.9235    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.1721   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -0.9036    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    1.1207   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -1.8098    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.5305    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    1.6598    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    2.3734    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    1.8708    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.0783   -3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141    2.6062    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09015

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](O)(CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1

> <INCHI_KEY>
PBKZPPIHUVSDNM-WNHSNXHDSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.435559646023094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]propanoic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.9309276043333328

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.367694604152305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.480851365704696

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0880352144492083

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
100.975

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canrenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$