Mrv2104 06072104292D          
 
 18 18  0  0  0  0            999 V2000
   12.7875   -8.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875   -9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019  -10.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2165   -9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2165   -8.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019   -8.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9419   -8.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6521   -8.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9419  -10.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0730   -8.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3585   -8.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441   -8.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9296   -8.9512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151   -8.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -8.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862   -8.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441   -7.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007   -9.7762    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
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001173

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C(=O)NCC(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+

> <INCHI_KEY>
CLGNQAIRBLDHIN-HWKANZROSA-N

> <FORMULA>
C12H13NO5

> <MOLECULAR_WEIGHT>
251.238

> <EXACT_MASS>
251.079372523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0010841854276311

> <JCHEM_AVERAGE_POLARIZABILITY>
25.08577439429647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]acetic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.5695664330000001

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.888752599112966

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.314194528574587

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7105431813130125

> <JCHEM_POLAR_SURFACE_AREA>
95.85999999999999

> <JCHEM_REFRACTIVITY>
64.3075

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-feruloylglycine

> <JCHEM_VEBER_RULE>
0

$$$$