Mrv1572004251601212D          

 22 22  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  1  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  6  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  1  0  0  0
 16  9  1  4  0  0  0
 16 15  2  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  5  1  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  6  0  0  0
 12 21  1  1  0  0  0
 13 22  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM005539

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@@]([H])(C1)C(O)=NCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H27NO3/c1-5-19-14(17)9-16-15(18)13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3,(H,16,18)/t11-,12+,13-/m1/s1

> <INCHI_KEY>
GWRCTWAPTXBPHW-FRRDWIJNSA-N

> <FORMULA>
C15H27NO3

> <MOLECULAR_WEIGHT>
269.385

> <EXACT_MASS>
269.199093733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.3775766616691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R)-N-(2-ethoxy-2-oxoethyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboximidic acid

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.412805355333333

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.908006519145129

> <JCHEM_PKA_STRONGEST_BASIC>
2.1954649892350733

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
74.93560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R)-N-(2-ethoxy-2-oxoethyl)-2-isopropyl-5-methylcyclohexane-1-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[(ETHOXYCARBONYL)METHYL)-P-MENTHANE-3-CARBOXAMIDE

> <CAS>
68489-14-5

$$$$