7436
  -OEChem-10061700213D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.7652   -1.7678   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.6186    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    1.0883    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957   -0.1424    0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.1317   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    0.5021    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -0.5544   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -1.0847   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    1.2270   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -0.6790   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    1.6327    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    0.6797    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    0.8488   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    1.1103   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    1.1228    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -2.1483   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    2.0037   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    2.6943    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -0.7210    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    1.4728   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209    1.4918    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    0.3410   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -1.1609    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    2.0606    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13394

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC(=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3

> <INCHI_KEY>
PZMVOUYYNKPMSI-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.191

> <EXACT_MASS>
181.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.31635589356603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dihydroxyphenyl)-2-(methylamino)ethan-1-one

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.17845818443966144

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.847047547990854

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.498498393661928

> <JCHEM_PKA_STRONGEST_BASIC>
8.240608912336805

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
48.5569

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adrenalone

> <JCHEM_VEBER_RULE>
0

$$$$