Mrv1909 10112217262D          

 28 30  0  0  0  0            999 V2000
    4.8574    0.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -0.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3324   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0548    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8395    0.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8395   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2810   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964   -1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833   -1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0548   -0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574   -2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -1.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    0.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574   -0.5804    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17034

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN(CCC1=CNC2=CC=CC=C12)CC1=CC=C(\C=C\C(=O)NO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+

> <INCHI_KEY>
BWDQBBCUWLSASG-MDZDMXLPSA-N

> <FORMULA>
C22H25N3O3

> <MOLECULAR_WEIGHT>
379.46

> <EXACT_MASS>
379.189591677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9904258216128091

> <JCHEM_AVERAGE_POLARIZABILITY>
42.3736064326763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino]methyl}phenyl)prop-2-enamide

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.0541449655653063

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.073416460329502

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.782095538578346

> <JCHEM_PKA_STRONGEST_BASIC>
9.164573915230497

> <JCHEM_POLAR_SURFACE_AREA>
88.59

> <JCHEM_REFRACTIVITY>
111.9358

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17034

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dacinostat

> <SYNONYMS>
(2e)-n-hydroxy-3-(4-(((2-hydroxyethyl)(2-(1h-indol-3-yl)ethyl)amino)methyl)phenyl)propenamide

$$$$