54676868
  -OEChem-10051720393D

 44 44  0     1  0  0  0  0  0999 V2000
    4.1570   -1.2136   -2.0304 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -3.0782   -0.1366 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    1.8686    2.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -0.7188    1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -1.6168    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    2.8352   -1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544   -0.2938   -1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    1.2496   -1.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -0.7063    0.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1885    0.8100    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    1.6727   -0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6702   -1.3497   -1.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9372   -1.4348    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    1.5873    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    3.1440   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -2.8205   -1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    1.1039    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -0.0054    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    1.8170   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.4963    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407    0.1304   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -1.2631    2.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -1.2213   -2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -0.7991    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    1.1722    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    0.9863   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.3539   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -0.7850   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -1.3912    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -2.4848    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -0.9723    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    3.5118    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    3.2777   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    3.7838   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -3.1701   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -3.4710   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    1.6881   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -1.5275    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -2.1858    2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -0.6981    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -0.6902    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -0.7705   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -2.1235   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -1.5177   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04631

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(C[C@]([H])(C)[C@@]([H])(Cl)CCl)C(=O)C1=C(O)C(OC)=C(NC1=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
OVULNOOPECCZRG-CIUDSAMLSA-N

> <FORMULA>
C15H21Cl2NO5

> <MOLECULAR_WEIGHT>
366.237

> <EXACT_MASS>
365.079678201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2712971501877948

> <JCHEM_AVERAGE_POLARIZABILITY>
34.896545733584716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.637142161999999

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.96650833989233

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.454108312763978

> <JCHEM_PKA_STRONGEST_BASIC>
-4.654530334449887

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
99.10439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$