51352628
  -OEChem-10051722503D

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   -0.2557   -3.3857   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -1.4995    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -0.1870   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.7546   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -1.4518    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -0.6829   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5485    2.8700    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12657

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCC1=CC=C(C=N1)C1=C(C)N=C2N1N=CC=C2N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3

> <INCHI_KEY>
BPLVDYJDAVYLRQ-UHFFFAOYSA-N

> <FORMULA>
C19H23N5O2

> <MOLECULAR_WEIGHT>
353.426

> <EXACT_MASS>
353.185175001

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.6551594423782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3-[6-(2-methoxyethyl)pyridin-3-yl]-2-methylimidazo[1,2-b]pyridazin-8-yl}morpholine

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.2177016186666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.502491332082086

> <JCHEM_POLAR_SURFACE_AREA>
64.78

> <JCHEM_REFRACTIVITY>
110.4693

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-[6-(2-methoxyethyl)pyridin-3-yl]-2-methylimidazo[1,2-b]pyridazin-8-yl}morpholine

> <JCHEM_VEBER_RULE>
0

$$$$