5281792
  -OEChem-07262214003D

 42 43  0     1  0  0  0  0  0999 V2000
    0.9792   -1.1027   -0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -4.0743    0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    3.6377   -0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    3.6203    1.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -3.6967   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -2.4360    1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    0.5661    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067    2.0029   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.2373   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -1.7990   -0.0548 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8547    0.0644   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    1.2592   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    0.0397    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -3.2672   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    2.4616   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405    1.2420    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    2.4530    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -1.5323    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -0.1549    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -0.7027   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.9087    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659   -0.1519    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    0.5652   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174    0.5716    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    1.2883   -1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882    1.2916   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -1.9585   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265   -1.0833   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -1.6722    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.2620   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.8985    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    1.2207    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0677    0.0724   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -1.6864    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -0.7086    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.5761   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512    1.8418   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -5.0234    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    3.4495   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204    3.4199    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6766    1.1169    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9751    2.4366   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 17  1  0  0  0  0
  4 40  1  0  0  0  0
  5 14  2  0  0  0  0
  6 18  2  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8 26  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
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 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16865

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <INCHI_KEY>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.318

> <EXACT_MASS>
360.084517475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007385618752325138

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61720563762913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.004126281

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.944066768560225

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1312932183061957

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283762279508309

> <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

> <JCHEM_REFRACTIVITY>
90.9501

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rosemary acid

> <JCHEM_VEBER_RULE>
0

$$$$