Mrv2104 03132311252D          

 16 16  0  0  0  0            999 V2000
   18.3383  -20.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9097  -20.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9181  -18.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3470  -18.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9225  -17.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3514  -17.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9353  -15.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6260  -19.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6304  -18.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6392  -17.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2230  -14.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6435  -16.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9313  -15.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5067  -15.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2274  -13.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3599  -15.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000998

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(=CC1)C(\O)=N\CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H17NO3/c1-8(2)9-3-5-10(6-4-9)12(16)13-7-11(14)15/h5,9H,1,3-4,6-7H2,2H3,(H,13,16)(H,14,15)

> <INCHI_KEY>
BDECPMREPJQCEB-UHFFFAOYNA-N

> <FORMULA>
C12H17NO3

> <MOLECULAR_WEIGHT>
223.272

> <EXACT_MASS>
223.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7553014514101096

> <JCHEM_AVERAGE_POLARIZABILITY>
24.450320884589193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(Z)-{hydroxy[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}amino]acetic acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.9581388890183526

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.511903440745496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9472808030942566

> <JCHEM_PKA_STRONGEST_BASIC>
2.3892687130588786

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
61.52270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-{hydroxy[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methylidene}amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$