24180717
  -OEChem-02092012153D

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    4.2152    0.8589    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8712   -3.2129    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -2.9863    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06962

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=C2OCC3(CCN(CC3)C(=O)C3=CC=C(O3)C#CC3=CC=CC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2

> <INCHI_KEY>
YKTUSHSSKIWDRY-UHFFFAOYSA-N

> <FORMULA>
C26H24N2O3

> <MOLECULAR_WEIGHT>
412.4804

> <EXACT_MASS>
412.178692644

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9945175059318949

> <JCHEM_AVERAGE_POLARIZABILITY>
45.92653685897631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1'-[5-(2-phenylethynyl)furan-2-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidin]-5-yl}methanamine

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.149694769

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.258634248032601

> <JCHEM_POLAR_SURFACE_AREA>
68.7

> <JCHEM_REFRACTIVITY>
114.74550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$