2GG
  Mrv0541 02241213062D          

 27 29  0  0  0  0            999 V2000
    0.4473    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    2.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -0.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034   -1.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -2.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    0.5571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -0.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -0.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -2.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -2.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06964

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)C1=NOC(=C1C1=CC=C(OC)C=C1)C1=C(O)C=C(O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)

> <INCHI_KEY>
JXPCDMPJCKNLBY-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O5

> <MOLECULAR_WEIGHT>
388.802

> <EXACT_MASS>
388.082599371

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4408485822467735

> <JCHEM_AVERAGE_POLARIZABILITY>
38.752778253316606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.2084604709999995

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.538163481298747

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.168709002070423

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5436096597999756

> <JCHEM_POLAR_SURFACE_AREA>
104.82000000000001

> <JCHEM_REFRACTIVITY>
101.23139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06964

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE

$$$$