Mrv1652310201623322D          

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 31 32  3  0  0  0  0
M  END
> <DATABASE_ID>
DB12174

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OCCCCCCC(=O)NO)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27)

> <INCHI_KEY>
PLIVFNIUGLLCEK-UHFFFAOYSA-N

> <FORMULA>
C24H26N4O4

> <MOLECULAR_WEIGHT>
434.496

> <EXACT_MASS>
434.195405333

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.16548529906265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-({4-[(3-ethynylphenyl)amino]-7-methoxyquinazolin-6-yl}oxy)-N-hydroxyheptanamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.8221775066666677

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.120969796658162

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90756252028044

> <JCHEM_PKA_STRONGEST_BASIC>
4.656639567020873

> <JCHEM_POLAR_SURFACE_AREA>
105.60000000000001

> <JCHEM_REFRACTIVITY>
118.62770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({4-[(3-ethynylphenyl)amino]-7-methoxyquinazolin-6-yl}oxy)-N-hydroxyheptanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12174

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CUDC-101

$$$$