Mrv1652306031608282D          

 16 17  0  0  1  0            999 V2000
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044675

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCCC(=O)[C@]1([H])CCN2C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO3/c1-14-10(13)11-6-5-7-8(11)3-2-4-9(7)12/h7-8H,2-6H2,1H3/t7-,8-/m1/s1

> <INCHI_KEY>
NZYYBAHLELETLF-HTQZYQBOSA-N

> <FORMULA>
C10H15NO3

> <MOLECULAR_WEIGHT>
197.234

> <EXACT_MASS>
197.105193347

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.39880300772807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3aR,7aR)-4-oxo-octahydro-1H-indole-1-carboxylate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.8817686009999997

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.313420391129274

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4411984234131285

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
50.227399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3aR,7aR)-4-oxo-hexahydro-2H-indole-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl (3aR,7aR)-4-oxooctahydro-1Hindole-1-carboxylate

> <CAS>
1207628-34-9

$$$$