Mrv1652306031606482D          

 21 21  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    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
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    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
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  1  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  6  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 12 18  1  1  0  0  0
 18 14  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  1  0  0  0
 12 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM043305

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO3/c1-5-15-13(16)14(17)18-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,15,16)/t10-,11+,12-/m1/s1

> <INCHI_KEY>
VTSKTHILUKZQTB-GRYCIOLGSA-N

> <FORMULA>
C14H25NO3

> <MOLECULAR_WEIGHT>
255.358

> <EXACT_MASS>
255.183443669

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.054802395221998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (ethylcarbamoyl)formate

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.0718674423333328

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.894109410516503

> <JCHEM_PKA_STRONGEST_BASIC>
-4.954013293067524

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
69.8592

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (ethylcarbamoyl)formate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (ethylamino)(oxo)acetate

> <CAS>
1122460-01-8

$$$$