10224181
  -OEChem-10051721093D

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    0.8445   -3.3190    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -4.2558    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -1.8526    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.8791    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8094   -1.4015    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -0.5436   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6392    3.5245    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -1.0163   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    0.9517   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    1.7627   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.4949    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953    3.1470   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468    2.8793    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    3.7053    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07827

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)N(CC2=CC=C(C=C2)C(O)=O)C(=O)C2=C1C=CC(=C2)C#CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)

> <INCHI_KEY>
FLTYDFYSVZBKOB-UHFFFAOYSA-N

> <FORMULA>
C26H20N2O4

> <MOLECULAR_WEIGHT>
424.448

> <EXACT_MASS>
424.142307138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988395360380424

> <JCHEM_AVERAGE_POLARIZABILITY>
45.68184709547238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]methyl}benzoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.782383759

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.065135933798294

> <JCHEM_PKA_STRONGEST_BASIC>
-7.44645745774806

> <JCHEM_POLAR_SURFACE_AREA>
77.92000000000002

> <JCHEM_REFRACTIVITY>
119.02660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$