Mrv0541 02231218172D          

 34 38  0  0  0  0            999 V2000
    6.6515    0.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1718    2.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -0.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -0.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102   -2.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082    1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9791    3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  2  0  0  0  0
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 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06605

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)

> <INCHI_KEY>
QNZCBYKSOIHPEH-UHFFFAOYSA-N

> <FORMULA>
C25H25N5O4

> <MOLECULAR_WEIGHT>
459.4971

> <EXACT_MASS>
459.190654313

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.517512130061797e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
49.74422390244434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.8270722460000008

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.068408138656975

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5785690793214557

> <JCHEM_POLAR_SURFACE_AREA>
110.75999999999999

> <JCHEM_REFRACTIVITY>
126.90100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06605

> <SECONDARY_ACCESSION_NUMBERS>
DB07828

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Apixaban

> <SYNONYMS>
apixabán; Apixaban; apixabanum

> <PRODUCTS>
Ach-apixaban; Ag-apixaban; Apixaban; Apixaban Accord; Apo-apixaban; Auro-apixaban; Bio-apixaban; ELIQUIS 30-Day Starter Pack; Eliquis; Jamp Apixaban; M-apixaban; Mar-apixaban; Mint-apixaban; Nat-apixaban; Nra-apixaban; Pro-apixaban; Riva Apixaban; Sandoz Apixaban Sdz; Sandoz Apixaban Tablet; Taro-apixaban; Teva-apixaban

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