Mrv0541 02231218172D          

 33 35  0  0  1  0            999 V2000
    4.5079    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.8245    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    5.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    5.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.9995    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790    1.1880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    3.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
 10  5  1  6  0  0  0
  5 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 32  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DB06635

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t16-,22-/m1/s1

> <INCHI_KEY>
PFGVNLZDWRZPJW-OPAMFIHVSA-N

> <FORMULA>
C25H26N4O4

> <MOLECULAR_WEIGHT>
446.4983

> <EXACT_MASS>
446.19540534

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999651672537806

> <JCHEM_AVERAGE_POLARIZABILITY>
48.13072882476601

> <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

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
0.7820969470000008

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.028413329587524

> <JCHEM_PKA_STRONGEST_BASIC>
11.45792512987713

> <JCHEM_POLAR_SURFACE_AREA>
132.21

> <JCHEM_REFRACTIVITY>
137.23959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06635

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Otamixaban

> <SYNONYMS>
Otamixaban

> <SALTS>
Otamixaban Hydrochloride

$$$$