78357765
  -OEChem-11222214453D

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    0.2686   -5.0772    0.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3788    2.3127   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    3.2027   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    1.4979    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1462    2.4627   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9232    0.3088   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4027   -2.6307   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7339   -5.1646   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17159

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CC1)NC1=NC(NC2=CC=C(OC3=CC=CC=C3)C=C2)=C2C(=O)NC=C(Br)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H25BrN6O2/c1-32-13-11-17(12-14-32)29-25-30-22-20(26)15-27-24(33)21(22)23(31-25)28-16-7-9-19(10-8-16)34-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H,27,33)(H2,28,29,30,31)

> <INCHI_KEY>
SXWMIXPJPNCXQQ-UHFFFAOYSA-N

> <FORMULA>
C25H25BrN6O2

> <MOLECULAR_WEIGHT>
521.419

> <EXACT_MASS>
520.122237

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.008304249372923

> <JCHEM_AVERAGE_POLARIZABILITY>
51.72432358728395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-bromo-2-[(1-methylpiperidin-4-yl)amino]-4-[(4-phenoxyphenyl)amino]-5H,6H-pyrido[4,3-d]pyrimidin-5-one

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.118381505666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.232944088505135

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.243781883950636

> <JCHEM_PKA_STRONGEST_BASIC>
8.444160365556181

> <JCHEM_POLAR_SURFACE_AREA>
91.41000000000001

> <JCHEM_REFRACTIVITY>
137.8937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-bromo-2-[(1-methylpiperidin-4-yl)amino]-4-[(4-phenoxyphenyl)amino]-6H-pyrido[4,3-d]pyrimidin-5-one

> <JCHEM_VEBER_RULE>
0

$$$$