145721974
  -OEChem-05302215273D

 46 48  0     1  0  0  0  0  0999 V2000
    1.8137    2.5375    0.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993   -0.4436   -0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    0.2465    2.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345    0.0083   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    2.2730    1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679    1.9181   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -0.1803   -1.5961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0415    0.7357   -1.8048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9555    0.4298   -0.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5645    1.9049   -0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0757    1.8345   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -1.6669   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.0218   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    0.2216   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.8647   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -1.0307   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    0.3874    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.2228    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -2.8814    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.2305    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -3.0579    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329    0.1853    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.3084    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183    1.5658    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -0.0960   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    1.2213   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -0.0128    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    2.4434   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.7952   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.5875    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -2.1985   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -2.1213   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -0.4782   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    0.7654   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.7923   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    0.9023   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    1.3932    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408   -0.3461    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    3.4389    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -3.5402    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -2.3950    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -3.8470    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -0.2936    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.5959    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175    0.1254    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    3.1003    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 45  1  0  0  0  0
  4 22  2  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 27  1  0  0  0  0
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 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03506

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12C[C@@H](O)[C@H](CCC(O)=O)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O6/c19-15-8-11-7-14-10(2-1-3-16(14)24-9-18(22)23)6-13(11)12(15)4-5-17(20)21/h1-3,11-13,15,19H,4-9H2,(H,20,21)(H,22,23)/t11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
PQQZCEVSXPZNPY-SFDCQRBFSA-N

> <FORMULA>
C18H22O6

> <MOLECULAR_WEIGHT>
334.368

> <EXACT_MASS>
334.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012169614493067627

> <JCHEM_AVERAGE_POLARIZABILITY>
35.2550432087785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,2R,3aS,9aS)-5-(carboxymethoxy)-2-hydroxy-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-1-yl]propanoic acid

> <JCHEM_LOGP>
1.847842884000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.408173643799237

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6481466225546635

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8292308900707877

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
84.99249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,3aS,9aS)-5-(carboxymethoxy)-2-hydroxy-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$