9837656
  -OEChem-02102013143D

 36 36  0     1  0  0  0  0  0999 V2000
    0.3408   -1.5956    0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    0.6086   -1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -1.9282    0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -0.9895   -1.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    0.3513    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -0.0612    0.7435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9117    1.2308    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    2.1101   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    1.7347   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    0.3715    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.4369    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.2147   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -0.9990    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -1.0060   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.1052   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    1.2455    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -1.9560   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -0.5726    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    1.6995    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    1.0913    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    1.8528   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    3.1773   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    1.8340   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    2.3492    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -1.4998    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -0.8280    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    0.5925   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    2.1191   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.1921    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    2.2145    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    0.7662    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    1.4377    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -2.9132    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -2.1543   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -1.5671   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -2.5424   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05814

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FOPALECPEUVCTL-QMMMGPOBSA-N/SDF?record_type=3d

> <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

$$$$