176870
  -OEChem-05161822043D

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    0.3264    3.2230   -0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    2.1199   -0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7297    0.9839   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0930   -2.6027   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.5763   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3592   -0.1864    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -1.3722   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -0.5924    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -1.7783   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -1.3882   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7362    0.1422    3.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00530

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCOC1=CC2=C(C=C1OCCOC)C(NC1=CC(=CC=C1)C#C)=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)

> <INCHI_KEY>
AAKJLRGGTJKAMG-UHFFFAOYSA-N

> <FORMULA>
C22H23N3O4

> <MOLECULAR_WEIGHT>
393.4357

> <EXACT_MASS>
393.168856239

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.481984981392074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.2009875863333344

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143808891275818

> <JCHEM_PKA_STRONGEST_BASIC>
4.624280230433007

> <JCHEM_POLAR_SURFACE_AREA>
74.73

> <JCHEM_REFRACTIVITY>
107.78590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erlotinib

> <JCHEM_VEBER_RULE>
0

$$$$