Mrv0541 09131211532D          

 32 34  0  0  0  0            999 V2000
    4.5156    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    6.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    3.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    4.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    5.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    4.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    3.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    4.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061    4.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    4.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    3.6272    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
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 32 17  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13232

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)

> <INCHI_KEY>
ONWXNHPOAGOMTG-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O6

> <MOLECULAR_WEIGHT>
438.473

> <EXACT_MASS>
438.179086574

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999533559279243

> <JCHEM_AVERAGE_POLARIZABILITY>
45.512822076115704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.677029068333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6689990776605272

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041829058719504

> <JCHEM_POLAR_SURFACE_AREA>
104.22000000000001

> <JCHEM_REFRACTIVITY>
115.07879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13232

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Suxibuzone

> <SYNONYMS>
suxibuzona; Suxibuzone

$$$$