Mrv2304 09062321282D          

 21 23  0  0  1  0            999 V2000
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   -1.2400   -4.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18017

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1CCCN[C@@H]1CCCN1C=NC2=C(Cl)C(Cl)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H19Cl2N3O/c16-10-5-6-12-15(14(10)17)19-9-20(12)8-2-3-11-13(21)4-1-7-18-11/h5-6,9,11,13,18,21H,1-4,7-8H2/t11-,13-/m0/s1

> <INCHI_KEY>
VXCNMWNXDDMFSX-YPMHNXCESA-N

> <FORMULA>
C15H19Cl2N3O

> <MOLECULAR_WEIGHT>
328.24

> <EXACT_MASS>
327.0905176

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.000252472568252

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19559488372539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-[3-(4,5-dichloro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-3-ol

> <JCHEM_LOGP>
2.739418007000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.602255791984856

> <JCHEM_PKA_STRONGEST_BASIC>
9.977236242206287

> <JCHEM_POLAR_SURFACE_AREA>
50.08

> <JCHEM_REFRACTIVITY>
84.8829

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-[3-(4,5-dichloro-1,3-benzodiazol-1-yl)propyl]piperidin-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18017

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bersiporocin

> <SYNONYMS>
(2r,3s)-2-(3-(4,5-dichloro-1h-benzo(d)imidazol-1-yl)propyl)piperidin-3-ol; 3-piperidinol, 2-(3-(4,5-dichloro-1h-benzimidazol-1-yl)propyl)-, (2r,3s)

> <SALTS>
Bersiporocin hydrochloride

$$$$