Mrv1572004221605052D          

 17 18  0  0  0  0            999 V2000
   -1.1610   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002368

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C1CN(CCN1)C1=C2OCCOC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O2.ClH/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12;/h1-3,13H,4-9H2;1H

> <INCHI_KEY>
JFSOSUNPIXJCIX-UHFFFAOYSA-N

> <FORMULA>
C12H17ClN2O2

> <MOLECULAR_WEIGHT>
256.73

> <EXACT_MASS>
256.0978555

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.562588984451015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine hydrochloride

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.0584938416666665

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.828544659055177

> <JCHEM_POLAR_SURFACE_AREA>
33.730000000000004

> <JCHEM_REFRACTIVITY>
62.19940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eltoprazine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002368

> <NAME>
Eltoprazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB12883

> <DRUG_NAME>
Eltoprazine

> <CAS_NUMBER>
98206-09-8

> <UNII>
5275JY4PKD

$$$$