Mrv2104 09152313482D          

 25 26  0  0  0  0            999 V2000
    4.5720    3.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    2.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -1.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -2.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588   -2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -2.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732   -2.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002891

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]N(C(=O)CCC1=CC(OC)=C(O)C=C1)C1=CC=C(O)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2,4-6,8-9,19-20H,3,7H2,1H3,(H,18,21)(H,22,23)

> <INCHI_KEY>
BNXXGPDSOIGADH-UHFFFAOYSA-N

> <FORMULA>
C17H17NO6

> <MOLECULAR_WEIGHT>
331.324

> <EXACT_MASS>
331.105587271

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.005133609918902

> <JCHEM_AVERAGE_POLARIZABILITY>
32.50911020919247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)propanamido]benzoic acid

> <JCHEM_LOGP>
3.0326456669999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.37406472539752

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3144298733388653

> <JCHEM_PKA_STRONGEST_BASIC>
-4.070339157998757

> <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

> <JCHEM_REFRACTIVITY>
87.92510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)propanamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$