16741238
  -OEChem-10051721263D

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    6.8169   -3.3799   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08749

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C1CCCCC1)C(=O)CCN1CC2=CC(=CC=C2N=C1N)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)

> <INCHI_KEY>
KTRFBFMYAJOXLG-UHFFFAOYSA-N

> <FORMULA>
C25H30N4O2

> <MOLECULAR_WEIGHT>
418.5313

> <EXACT_MASS>
418.236876224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.990661924760661

> <JCHEM_AVERAGE_POLARIZABILITY>
47.71078811857896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-amino-6-benzoyl-3,4-dihydroquinazolin-3-yl)-N-cyclohexyl-N-methylpropanamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.350433270333334

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.025667431633687

> <JCHEM_POLAR_SURFACE_AREA>
79.0

> <JCHEM_REFRACTIVITY>
124.74560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$