Mrv1572004221606122D          

 33 32  0  0  1  0            999 V2000
   -4.5173   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7708   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0884    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998    0.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5009    0.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -0.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.5056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    1.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
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 10  8  2  0  0  0  0
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 30 28  2  0  0  0  0
 21 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001454

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.[H][C@@](CC1=CC=C(OCCCCC2CCNCC2)C=C1)(NS(=O)(=O)CCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1

> <INCHI_KEY>
HWAAPJPFZPHHBC-FGJQBABTSA-N

> <FORMULA>
C22H39ClN2O6S

> <MOLECULAR_WEIGHT>
495.07

> <EXACT_MASS>
494.2217359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.97784586157066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid hydrate hydrochloride

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.5982969923702584

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.894182081926783

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1721346854705534

> <JCHEM_PKA_STRONGEST_BASIC>
10.207444726493483

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
117.47609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tirofiban hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001454

> <NAME>
Tirofiban hydrochloride

> <DRUG_DRUGBANK_ID>
DB00775

> <DRUG_NAME>
Tirofiban

> <CAS_NUMBER>
150915-40-5

> <UNII>
6H925F8O5J

$$$$