AT5
  Mrv0541 02231217482D          

 26 26  0  0  0  0            999 V2000
    0.0373   -1.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.3164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4663   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -0.3164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1808    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.7289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8952   -1.5539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -0.7289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -0.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    0.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    1.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    0.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -1.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -0.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -1.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  6  0  0  0
  3 24  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 25  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 26  1  1  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04631

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04631

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Atpenin A5

> <SYNONYMS>
3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-2(1H)-pyridinone

$$$$