Mrv1909 12142014072D          

 35 35  0  0  0  0            999 V2000
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   -4.5070   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6025   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -1.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5776   -1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7984   -1.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0361   -2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    2.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  6  1  0  0  0  0
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  7  8  2  0  0  0  0
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 17 18  1  0  0  0  0
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 23 22  2  0  0  0  0
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 31 32  1  0  0  0  0
 33 24  2  0  0  0  0
 34 33  1  0  0  0  0
 21 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003134

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCN(CCC)C(=O)C(CC1=CC=C(OCCN(CC)CC)C=C1)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H41N3O3.ClH/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4;/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32);1H

> <INCHI_KEY>
SVCQSEFEZWMYSA-UHFFFAOYSA-N

> <FORMULA>
C28H42ClN3O3

> <MOLECULAR_WEIGHT>
504.11

> <EXACT_MASS>
503.2914699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9952335328751448

> <JCHEM_AVERAGE_POLARIZABILITY>
55.16249896173321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[2-(diethylamino)ethoxy]phenyl}-2-(phenylformamido)-N,N-dipropylpropanamide hydrochloride

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.724295477333335

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.264411423707244

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.036326933860877

> <JCHEM_PKA_STRONGEST_BASIC>
9.319727951293874

> <JCHEM_POLAR_SURFACE_AREA>
61.88

> <JCHEM_REFRACTIVITY>
139.37089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketocaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003134

> <NAME>
Tiropramide hydrochloride

> <DRUG_DRUGBANK_ID>
DB13091

> <DRUG_NAME>
Tiropramide

> <CAS_NUMBER>
53567-47-8

> <UNII>
9523013Y6R

$$$$