Mrv1652309112111342D          

 34 37  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -7.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -6.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383   -8.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -8.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -8.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -8.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -9.4705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -7.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -6.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -7.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -8.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -8.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -8.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -8.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -9.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   -9.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919  -10.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564  -10.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510  -10.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305  -10.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -6.6283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 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  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251919

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC(N(C1)C(=O)NC1=CC=C(Cl)C=C1)C(=O)NC1=C(F)C=C(C=C1)N1C=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)

> <INCHI_KEY>
QQBKAVAGLMGMHI-UHFFFAOYSA-N

> <FORMULA>
C24H22ClFN4O4

> <MOLECULAR_WEIGHT>
484.91

> <EXACT_MASS>
484.1313611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.154559713422955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1-(4-chlorophenyl)-N2-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.022227844333334

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.355562260973993

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.459693904543961

> <JCHEM_PKA_STRONGEST_BASIC>
-1.537969393441836

> <JCHEM_POLAR_SURFACE_AREA>
90.97999999999999

> <JCHEM_REFRACTIVITY>
128.79119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1-(4-chlorophenyl)-N2-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0251919

> <GENERIC_NAME>
Eribaxaban

$$$$