Mrv1909 01292016212D          

 42 46  0  0  0  0            999 V2000
    0.0000   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0013    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
    5.7157    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 37 36  1  0  0  0  0
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  1 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12887

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(C1CCOCC1)C1=C(C)C(=CC(=C1)C1=CC=C(CN2CCOCC2)C=C1)C(=O)NCC1=C(C)C=C(C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)

> <INCHI_KEY>
NSQSAUGJQHDYNO-UHFFFAOYSA-N

> <FORMULA>
C34H44N4O4

> <MOLECULAR_WEIGHT>
572.75

> <EXACT_MASS>
572.336255913

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6157338703546013

> <JCHEM_AVERAGE_POLARIZABILITY>
66.03812623625146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.452795436666668

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.519816689695437

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.635869637443882

> <JCHEM_PKA_STRONGEST_BASIC>
7.193293165552336

> <JCHEM_POLAR_SURFACE_AREA>
83.14000000000001

> <JCHEM_REFRACTIVITY>
171.49730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12887

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tazemetostat

> <SYNONYMS>
Tazemetostat; Tazémétostat; Tazemetostatum

> <PRODUCTS>
Tazverik

> <INTERNATIONAL_BRANDS>
Tazverik

> <SALTS>
Tazemetostat hydrobromide

$$$$