24812717
  -OEChem-10051721043D

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M  END
> <DATABASE_ID>
DB07514

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C(=O)N(C=C1)C1=CC=C2C(NCC2(C)C)=C1)C1=CC2=CN=C(N)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)

> <INCHI_KEY>
LHLGUOHREUTYTO-UHFFFAOYSA-N

> <FORMULA>
C24H23N5O

> <MOLECULAR_WEIGHT>
397.4723

> <EXACT_MASS>
397.190260383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009888851656839977

> <JCHEM_AVERAGE_POLARIZABILITY>
44.872694328849335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.367262583000002

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.463372087583313

> <JCHEM_PKA_STRONGEST_BASIC>
4.266036708413728

> <JCHEM_POLAR_SURFACE_AREA>
84.14

> <JCHEM_REFRACTIVITY>
121.21569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$