Mrv1652301121721402D          

 34 35  0  0  1  0            999 V2000
    0.3000   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.9310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9375   -0.9310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3500   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    1.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -2.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -1.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -2.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.6414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0125    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.3558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0161    0.0000    0.0000 Cl  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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  CHG  2  30   1  33  -1
M  END
> <DATABASE_ID>
DBSALT002029

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)[C@@H](C)NC(=O)C1=CC=C(C=C1)C1=CC=[N+]([O-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N4O4.ClH/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19;/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30);1H/t16-,22-;/m1./s1

> <INCHI_KEY>
ROKCPUOLRIBSQQ-BYYQELCVSA-N

> <FORMULA>
C25H27ClN4O4

> <MOLECULAR_WEIGHT>
482.97

> <EXACT_MASS>
482.1720831

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.39627343204637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[(2R,3R)-3-[(3-carbamimidoylphenyl)methyl]-4-methoxy-4-oxobutan-2-yl]carbamoyl}phenyl)pyridin-1-ium-1-olate hydrochloride

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.5362506990000004

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.028413329587526

> <JCHEM_PKA_STRONGEST_BASIC>
11.457925129890953

> <JCHEM_POLAR_SURFACE_AREA>
132.21

> <JCHEM_REFRACTIVITY>
137.2396

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
otamixaban hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002029

> <NAME>
Otamixaban Hydrochloride

> <DRUG_DRUGBANK_ID>
DB06635

> <DRUG_NAME>
Otamixaban

> <CAS_NUMBER>
409081-12-5

> <UNII>
WL9J31M2HI

$$$$