16045730
  -OEChem-10261720113D

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    5.4954   -0.5334   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01790

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCOC1=C(OCCO)C=C2N=CN=C(NC3=CC(=CC=C3)C#C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(28-10-9-26-2)20(27-8-7-25)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)

> <INCHI_KEY>
MTLKTHNRZJKPRP-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O4

> <MOLECULAR_WEIGHT>
379.416

> <EXACT_MASS>
379.153206168

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29764933450461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(3-ethynylphenyl)amino]-6-(2-methoxyethoxy)quinazolin-7-yl}oxy)ethan-1-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.5578610826666677

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.183267408373936

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.06423681168025

> <JCHEM_PKA_STRONGEST_BASIC>
4.624331891371604

> <JCHEM_POLAR_SURFACE_AREA>
85.73

> <JCHEM_REFRACTIVITY>
103.0347

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[(3-ethynylphenyl)amino]-6-(2-methoxyethoxy)quinazolin-7-yl}oxy)ethanol

> <JCHEM_VEBER_RULE>
0

$$$$