Mrv1652303202019022D          

 22 23  0  0  0  0            999 V2000
   -2.2266    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605    1.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    0.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    0.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -1.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  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
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000363

> <DATABASE_NAME>
CDB

> <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>
VSHUQLRHTJOKTA-XBXARRHUSA-N

> <FORMULA>
C17H17NO4

> <MOLECULAR_WEIGHT>
299.3212

> <EXACT_MASS>
299.115758037

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.73140322622816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.921375411442294

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.075826369280593

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359309020442711

> <JCHEM_PKA_STRONGEST_BASIC>
6.319368426582382

> <JCHEM_POLAR_SURFACE_AREA>
93.28000000000002

> <JCHEM_REFRACTIVITY>
85.6108

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000363

> <GENERIC_NAME>
N-trans-Caffeoyltyramine

$$$$