230
  Mrv0541 02241213042D          

 36 39  0  0  0  0            999 V2000
   -0.3472    1.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    2.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814   -3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    3.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    0.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3833   -0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    0.3809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -4.4524    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -1.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474    3.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    3.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    0.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5583   -0.3616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    0.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -0.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  6 20  2  0  0  0  0
 13  6  1  6  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7  9  2  0  0  0  0
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  2  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 35  1  1  0  0  0
 14 31  1  0  0  0  0
 14 30  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 22 25  1  0  0  0  0
 22 23  2  0  0  0  0
 25 33  1  0  0  0  0
 26 28  2  0  0  0  0
 30 32  1  6  0  0  0
 30 36  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06920

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CN(C(=O)NC2=CC=C(Cl)C=C2)[C@]([H])(C1)C(=O)NC1=CC=C(C=C1F)N1C=CC=CC1=O)OC

> <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)/t18-,21-/m1/s1

> <INCHI_KEY>
QQBKAVAGLMGMHI-WIYYLYMNSA-N

> <FORMULA>
C24H22ClFN4O4

> <MOLECULAR_WEIGHT>
484.907

> <EXACT_MASS>
484.131361124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.514257594701264e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.30212566656232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.355562260973995

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.459693904543963

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5379693934418357

> <JCHEM_POLAR_SURFACE_AREA>
90.98000000000002

> <JCHEM_REFRACTIVITY>
128.7912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06920

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Eribaxaban

> <SYNONYMS>
eribaxabán; Eribaxaban

$$$$