75019
  -OEChem-02282017133D

 29 29  0     0  0  0  0  0  0999 V2000
   -2.4170    1.8695    0.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -0.6344    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -0.1835    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    0.3266   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.0057   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445   -0.1600   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.1892    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    0.9413   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -1.4165   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    0.7863    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -0.4701    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -1.5715   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    0.0237    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    2.6232   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.9511    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.6963   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    1.0015   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    0.5236    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.2059    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    1.9226    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -2.2821   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -2.5761   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    1.9990   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    3.0416   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    3.4465    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -2.6476    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -2.3062   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -1.8973    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173   -0.0540    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04208

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)

> <INCHI_KEY>
LHHKQWQTBCTDQM-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.2265

> <EXACT_MASS>
210.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988759463559826

> <JCHEM_AVERAGE_POLARIZABILITY>
21.92245823576497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dimethoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.7402202390000001

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.05127548403869

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592337728059554

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
54.893

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$