Mrv1572004031615222D          

 25 26  0  0  0  0            999 V2000
    1.6219    2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    0.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -0.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.2660    0.0000 O   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
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001825

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,17,22H,2-3,9H2,1H3;1H2

> <INCHI_KEY>
CNDQSXOVEQXJOE-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O4

> <MOLECULAR_WEIGHT>
342.395

> <EXACT_MASS>
342.157957196

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.58142839019212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione hydrate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.8322324440000006

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.286573000591341

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8666588523311844

> <JCHEM_PKA_STRONGEST_BASIC>
-5.968036895068672

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
90.7392

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxyphenbutazone hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001825

> <NAME>
Oxyphenbutazone monohydrate

> <DRUG_DRUGBANK_ID>
DB03585

> <DRUG_NAME>
Oxyphenbutazone

> <CAS_NUMBER>
7081-38-1

> <UNII>
H806S4B3NS

$$$$