Mrv2104 02212310012D          

 16 16  0  0  0  0            999 V2000
   -0.1562    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    2.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    2.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    1.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    2.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    1.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 10 15  2  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002616

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(C(O)C1)C(=O)NC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H17NO4/c1-6(2)7-3-4-8(9(13)5-7)10(14)12-11(15)16/h7-9,13H,1,3-5H2,2H3,(H,12,14)(H,15,16)

> <INCHI_KEY>
CVDBZFRQEKWTLE-UHFFFAOYNA-N

> <FORMULA>
C11H17NO4

> <MOLECULAR_WEIGHT>
227.26

> <EXACT_MASS>
227.115758031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992327651206206

> <JCHEM_AVERAGE_POLARIZABILITY>
23.603408383872292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-hydroxy-4-(prop-1-en-2-yl)cyclohexanecarbonyl]carbamic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.9853692549999997

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.503757699771649

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.885283154226569

> <JCHEM_PKA_STRONGEST_BASIC>
-2.924878648719875

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
57.079699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-(prop-1-en-2-yl)cyclohexanecarbonylcarbamic acid

> <JCHEM_VEBER_RULE>
0

$$$$