Mrv1909 01292022022D          

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    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5722    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1433    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02978

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C)=C(CNC(=O)C2=CC(=CC(NC3CCOCC3)=C2C)C2=CC=C(CN3CCOCC3)C=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N4O4/c1-21-16-22(2)34-32(38)29(21)19-33-31(37)28-17-26(18-30(23(28)3)35-27-8-12-39-13-9-27)25-6-4-24(5-7-25)20-36-10-14-40-15-11-36/h4-7,16-18,27,35H,8-15,19-20H2,1-3H3,(H,33,37)(H,34,38)

> <INCHI_KEY>
HKMWGEDYIRAFJN-UHFFFAOYSA-N

> <FORMULA>
C32H40N4O4

> <MOLECULAR_WEIGHT>
544.696

> <EXACT_MASS>
544.304955784

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.049234476365269

> <JCHEM_AVERAGE_POLARIZABILITY>
62.09560115648222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-4-methyl-4'-[(morpholin-4-yl)methyl]-5-[(oxan-4-yl)amino]-[1,1'-biphenyl]-3-carboxamide

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
2.4607217506666674

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.538236180584967

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.635872218612045

> <JCHEM_PKA_STRONGEST_BASIC>
7.191454521028765

> <JCHEM_POLAR_SURFACE_AREA>
91.93

> <JCHEM_REFRACTIVITY>
162.5139

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methyl-4'-(morpholin-4-ylmethyl)-5-(oxan-4-ylamino)-[1,1'-biphenyl]-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02978

> <NAME>
Tazemetostat Desethyl Metabolite (EPZ-6930)

> <UNII>
02473RPZ50

$$$$