Y13
  Mrv0541 02241214182D          

 22 23  0  0  0  0            999 V2000
   -3.7508    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    1.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -0.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228   -1.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -2.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 22  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08754

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(CCNC(=O)\C=C\C2=CC=C(O)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+

> <INCHI_KEY>
InChIKey=VSHUQLRHTJOKTA-XBXARRHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.98708999978456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
299.115758037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.6552580693333336

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
299.3212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686132158440003

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.0388039017533

> <JCHEM_PKA_STRONGEST_BASIC>
1.2097718531869392

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
85.08910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE

$$$$