Mrv1909 02072023232D          

 28 27  0  0  0  0            999 V2000
   -3.6585    1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986    1.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -0.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156   -1.9489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224   -2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -2.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005    1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    3.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    2.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -1.7299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -1.7745    0.0000 Cl  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  2  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  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 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  7  1  0  0  0  0
 21 19  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
M  END
> <DATABASE_ID>
DBSALT002933

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CCCCC1=NC2=C(C=CC(\C=C\C(=O)NO)=C2)N1CCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N4O2.2ClH/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3;;/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25);2*1H/b12-10+;;

> <INCHI_KEY>
CHLPUMOYKYJFFH-PFNYCKIMSA-N

> <FORMULA>
C20H32Cl2N4O2

> <MOLECULAR_WEIGHT>
431.4

> <EXACT_MASS>
430.1902317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0189141450365968

> <JCHEM_AVERAGE_POLARIZABILITY>
42.845992256858395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazol-5-yl}-N-hydroxyprop-2-enamide dihydrochloride

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
2.574280786222308

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.087072804445121

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28538784871772

> <JCHEM_PKA_STRONGEST_BASIC>
9.890514737364116

> <JCHEM_POLAR_SURFACE_AREA>
70.39

> <JCHEM_REFRACTIVITY>
106.2398

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threoninol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002933

> <NAME>
Pracinostat hydrochloride

> <DRUG_DRUGBANK_ID>
DB05223

> <DRUG_NAME>
Pracinostat

$$$$