Mrv1909 01292016582D          

 31 33  0  0  0  0            999 V2000
    5.0656    1.2831    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    1.8620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    1.0370    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293   -1.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -1.8620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  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
 13 30  1  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  2  0  0  0  0
 19 29  1  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
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002782

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.ClC1=C(Cl)C(=CC=C1)N1CCN(CCCCOC2=CC=C3OCC(=O)NC3=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25Cl2N3O3.ClH/c23-17-4-3-5-19(22(17)24)27-11-9-26(10-12-27)8-1-2-13-29-16-6-7-20-18(14-16)25-21(28)15-30-20;/h3-7,14H,1-2,8-13,15H2,(H,25,28);1H

> <INCHI_KEY>
GMTQOJSRMVAFIF-UHFFFAOYSA-N

> <FORMULA>
C22H26Cl3N3O3

> <MOLECULAR_WEIGHT>
486.82

> <EXACT_MASS>
485.1039748

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7474722861358681

> <JCHEM_AVERAGE_POLARIZABILITY>
47.59389609944271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one hydrochloride

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.139238747666665

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.419486516572391

> <JCHEM_PKA_STRONGEST_BASIC>
7.471373638195331

> <JCHEM_POLAR_SURFACE_AREA>
54.040000000000006

> <JCHEM_REFRACTIVITY>
120.97559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002782

> <NAME>
Brilaroxazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09226

> <DRUG_NAME>
Brilaroxazine

> <CAS_NUMBER>
1708960-04-6

> <UNII>
I440YY0HX0

$$$$