Mrv1909 02092017022D          

 22 23  0  0  0  0            999 V2000
   -3.9515   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661   -1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08754

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(CCNC(=O)\C=C\C2=CC(O)=C(O)C=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>
VSHUQLRHTJOKTA-XBXARRHUSA-N

> <FORMULA>
C17H17NO4

> <MOLECULAR_WEIGHT>
299.3212

> <EXACT_MASS>
299.115758037

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01112253283687455

> <JCHEM_AVERAGE_POLARIZABILITY>
32.095484119698064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686132153462676

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.038803890108767

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3880271063822997

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
85.0891

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Caffeoyltyramine

> <SYNONYMS>
N-Caffeoyltyramine; N-trans-Caffeoyltyramine; trans-N-Caffeoyltyramine; Typheramide

$$$$