Mrv2304 09152322552D          

 46 49  0  0  1  0            999 V2000
   -5.5752    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897    1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752   -0.6458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752   -1.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4002   -0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502   -0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    1.7256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5538    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    2.8297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2107    3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    3.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    1.1736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2308    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    1.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    2.8236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857   -2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -2.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    0.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
 22 46  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT003443

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.[H][C@@]1(CC[C@@H](CC1)N(C)C)[C@@]1(C)OC2=C(Cl)C=C(C(=O)NCC3=C(C)C=C(C)NC3=O)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34ClN3O4.C7H8O3S/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32);2-5H,1H3,(H,8,9,10)/t17-,18-,26-;/m1./s1

> <INCHI_KEY>
JSBKGJUYSLVFPF-WJQUPPJOSA-N

> <FORMULA>
C33H42ClN3O7S

> <MOLECULAR_WEIGHT>
660.22

> <EXACT_MASS>
659.2431996

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.358574892302839

> <JCHEM_AVERAGE_POLARIZABILITY>
54.03417503274549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-7-chloro-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2,4-dimethyl-2-[(1r,4R)-4-(dimethylamino)cyclohexyl]-2H-1,3-benzodioxole-5-carboxamide; 4-methylbenzene-1-sulfonic acid

> <JCHEM_LOGP>
3.374723020985459

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.661395259698788

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.69672165275948

> <JCHEM_PKA_STRONGEST_BASIC>
10.755017842660534

> <JCHEM_POLAR_SURFACE_AREA>
79.9

> <JCHEM_REFRACTIVITY>
135.80929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-[(1r,4R)-4-(dimethylamino)cyclohexyl]-1,3-benzodioxole-5-carboxamide; para-toluene sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003443

> <NAME>
Valemetostat tosylate

> <DRUG_DRUGBANK_ID>
DB18314

> <DRUG_NAME>
Valemetostat

> <CAS_NUMBER>
1809336-93-3

> <UNII>
6N79I7X5II

$$$$