Mrv2104 06072104342D          

 13 13  0  0  0  0            999 V2000
 9998.7218 9999.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4362 9999.0695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.721810000.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.1519 9999.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8678 9999.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5815 9999.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.8678 9998.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2917 9999.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5773 9999.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5773 9998.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2917 9997.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0061 9998.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0061 9999.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001853

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CNC(=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h7H,1-6H2,(H,10,13)(H,11,12)

> <INCHI_KEY>
ROXXNENGCGLRSW-UHFFFAOYSA-N

> <FORMULA>
C9H15NO3

> <MOLECULAR_WEIGHT>
185.223

> <EXACT_MASS>
185.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986259695445898

> <JCHEM_AVERAGE_POLARIZABILITY>
19.406309138172524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(cyclohexylformamido)acetic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.7848732636666667

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.822386082329214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.138594211772858

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2435527596771674

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
46.6494

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexahydrohippuric acid

> <JCHEM_VEBER_RULE>
0

$$$$