156414
  -OEChem-10051720473D

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    4.4700    0.4188    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0245    2.0902   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342   -1.3826   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05424

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=C(Cl)C=C(NC2=NC=NC3=CC(OCCCN4CCOCC4)=C(NC(=O)C=C)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)

> <INCHI_KEY>
OMZCMEYTWSXEPZ-UHFFFAOYSA-N

> <FORMULA>
C24H25ClFN5O3

> <MOLECULAR_WEIGHT>
485.938

> <EXACT_MASS>
485.162995603

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.42982559600386094

> <JCHEM_AVERAGE_POLARIZABILITY>
50.363638133071916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.9026283746666666

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.115008026555582

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.538746988183

> <JCHEM_PKA_STRONGEST_BASIC>
6.868998176828745

> <JCHEM_POLAR_SURFACE_AREA>
88.61

> <JCHEM_REFRACTIVITY>
130.5543

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$