24871506
  -OEChem-10051722383D

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    3.2499   -1.1992    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    1.0561   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -0.1443    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8627   -1.0536    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    1.2016   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8417   -2.4922    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    2.1974   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -1.6422   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496   -0.3819   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -0.7898   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364   -0.8516   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7944   -2.4906   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12000

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(C(=O)N=C(N2)C2=CC(C)=C(OCCO)C(C)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)

> <INCHI_KEY>
NETXMUIMUZJUTB-UHFFFAOYSA-N

> <FORMULA>
C20H22N2O5

> <MOLECULAR_WEIGHT>
370.3991

> <EXACT_MASS>
370.152871824

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.351087065279393e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.202335350458355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-1,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.008952710000001

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.103600968176746

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.629600330203507

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5174774169553742

> <JCHEM_POLAR_SURFACE_AREA>
89.38000000000001

> <JCHEM_REFRACTIVITY>
103.39129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$