775
  Mrv0541 02231214592D          

 30 31  0  0  1  0            999 V2000
    7.0944    3.3001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    2.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 18  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00775

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N2O5S/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)/t21-/m0/s1

> <INCHI_KEY>
COKMIXFXJJXBQG-NRFANRHFSA-N

> <FORMULA>
C22H36N2O5S

> <MOLECULAR_WEIGHT>
440.597

> <EXACT_MASS>
440.234492962

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005029252156421027

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26943308457073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.5982969923702584

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
104.73000000000002

> <JCHEM_REFRACTIVITY>
117.4761

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00775

> <SECONDARY_ACCESSION_NUMBERS>
APRD00304

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tirofiban

> <SYNONYMS>
(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid; N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine; Tirofiban; Tirofibán; Tirofibanum

> <PRODUCTS>
Aggrastat; Tirofiban; Tirofiban Hydrochloride; Tirofiban hydrochloride

> <INTERNATIONAL_BRANDS>
Aggribloc; Agrastat

> <SALTS>
Tirofiban hydrochloride

$$$$