Mrv0541 08261312262D          

 33 33  0  0  0  0            999 V2000
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   -3.2266    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9181    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7977   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9411   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0832   -0.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5122    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2036    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4863    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
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 30 21  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000388

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.COC1=CC=CC=C1OCC(O)CN1CCN(CC(O)=NC2=C(C)C=CC=C2C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O4.2ClH/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3;;/h4-10,20,28H,11-17H2,1-3H3,(H,25,29);2*1H

> <INCHI_KEY>
RJNSNFZXAZXOFX-UHFFFAOYSA-N

> <FORMULA>
C24H35Cl2N3O4

> <MOLECULAR_WEIGHT>
500.458

> <EXACT_MASS>
499.200462037

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5977499619150195

> <JCHEM_AVERAGE_POLARIZABILITY>
47.18346116496561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}ethanimidic acid dihydrochloride

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.3412931089798705

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.078738151759904

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.699183294982633

> <JCHEM_PKA_STRONGEST_BASIC>
7.2069686790917515

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
124.21549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000388

> <NAME>
Ranolazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00243

> <DRUG_NAME>
Ranolazine

> <CAS_NUMBER>
95635-56-6

> <UNII>
F71253DJUN

$$$$