Mrv1909 02032017082D          

 43 46  0  0  0  0            999 V2000
    3.7813   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    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
   -2.1433   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -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
    1.4289    1.4437    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
    2.8578    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2687    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    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    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
   -4.2867    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    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
   -4.2867   -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
   -2.8578   -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
   -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
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  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
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 17 22  1  0  0  0  0
 23 15  2  0  0  0  0
 24 23  1  0  0  0  0
 12 24  2  0  0  0  0
 11 25  1  0  0  0  0
 26 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 35  2  0  0  0  0
 38 37  1  0  0  0  0
 31 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 26  1  0  0  0  0
  9 40  2  0  0  0  0
 40 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002932

> <DATABASE_NAME>
drugbank

> <SMILES>
Br.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.BrH/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);1H

> <INCHI_KEY>
UQRICAQPWZSJNF-UHFFFAOYSA-N

> <FORMULA>
C34H45BrN4O4

> <MOLECULAR_WEIGHT>
653.662

> <EXACT_MASS>
652.262419

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6157338703546013

> <JCHEM_AVERAGE_POLARIZABILITY>
66.03812623245086

> <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 hydrobromide

> <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>
(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002932

> <NAME>
Tazemetostat hydrobromide

> <DRUG_DRUGBANK_ID>
DB12887

> <DRUG_NAME>
Tazemetostat

> <CAS_NUMBER>
1467052-75-0

> <UNII>
6P89T5M073

$$$$