Mrv1909 02102018142D          

 17 17  0  0  0  0            999 V2000
    0.0391    0.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -0.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4913    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    0.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
 10  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05814

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1

> <INCHI_KEY>
FOPALECPEUVCTL-QMMMGPOBSA-N

> <FORMULA>
C12H19NO4

> <MOLECULAR_WEIGHT>
241.287

> <EXACT_MASS>
241.131408096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990140613463068

> <JCHEM_AVERAGE_POLARIZABILITY>
25.015378005173364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
2.046125626

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9942782956649463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5960481978684338

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
61.279600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05814

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GPI-1485

$$$$