91618009
  -OEChem-05302215373D

 53 55  0     1  0  0  0  0  0999 V2000
    1.7324    1.5132    2.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -0.2690   -0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678   -1.1900    2.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    0.7318    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -4.3954    0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.4899    1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    2.4502   -0.8881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4706    2.6642   -0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8218    1.8111    0.1543 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2714    2.3102    1.4879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2288    2.1640    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    1.6254   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    2.0079   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    2.1812   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    0.4507   -2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    0.6392   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    1.2093    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -0.4226   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -0.7977   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.6687   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -1.8558   -2.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373   -0.1907    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -1.2308    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -1.1001    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -2.6293    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -0.3942    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -3.1244    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    3.4383   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    3.7447   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    0.7234    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.3564    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    2.7456    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    1.1170    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    1.2930   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    2.2575   -2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    2.6258   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    1.9791   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    2.1635   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    3.2037    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    1.2649    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496    1.5106    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    1.8111    3.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.9541   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -2.5017   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -2.8257   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -0.3507   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352   -1.0713    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -2.0211    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -1.3265    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -3.2860    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -2.6868   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595   -0.7530    3.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -4.7247    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 42  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 26  1  0  0  0  0
  3 52  1  0  0  0  0
  4 26  2  0  0  0  0
  5 27  1  0  0  0  0
  5 53  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
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 23 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03508

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c22-18-11-14-10-17-13(5-4-7-19(17)27-12-21(25)26)9-16(14)15(18)6-2-1-3-8-20(23)24/h1,3-5,7,14-16,18,22H,2,6,8-12H2,(H,23,24)(H,25,26)/b3-1+/t14-,15+,16-,18+/m0/s1

> <INCHI_KEY>
NVTIWSLEXNPHQF-BNNKELBSSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9963924143034961

> <JCHEM_AVERAGE_POLARIZABILITY>
41.053633412611184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-6-[(1R,2R,3aS,9aS)-5-(carboxymethoxy)-2-hydroxy-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-1-yl]hex-3-enoic acid

> <JCHEM_LOGP>
2.819627222333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5691164479972315

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.687022842407641

> <JCHEM_PKA_STRONGEST_BASIC>
-2.829100876963089

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
99.91209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <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

$$$$