5362
  -OEChem-10061700173D

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    0.3348    2.3708   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -1.8098    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.5492    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7195    3.5888   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3963   -0.8149    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    0.4717    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6372   -4.1993   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6972    0.1113   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -0.0531    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13232

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$