Mrv0541 11131316082D          

 31 34  0  0  0  0            999 V2000
    7.9200   -9.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9200  -10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6213  -10.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3638  -10.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3638   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6213   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6213   -8.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649   -9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649  -10.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4675   -9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663  -10.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688   -9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649   -8.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188  -10.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988  -10.9313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5588  -10.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750  -12.4163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875  -13.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125  -13.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975  -10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950  -10.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525  -11.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963  -11.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975  -12.1688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 15  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 24 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08931

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)N(C)C1=C(N)N=C(N=C1N)C1=NN(CC2=C(F)C=CC=C2)C2=C1C=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)

> <INCHI_KEY>
WXXSNCNJFUAIDG-UHFFFAOYSA-N

> <FORMULA>
C20H19FN8O2

> <MOLECULAR_WEIGHT>
422.4157

> <EXACT_MASS>
422.161500097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003166012889488305

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88654422623815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-(4,6-diamino-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.6855664843333336

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.898015523231738

> <JCHEM_PKA_STRONGEST_BASIC>
3.5019558254238987

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
135.24749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08931

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Riociguat

> <SYNONYMS>
Methyl N-[4,6-Diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-methyl-carbaminate; Riociguat; Riociguatum

> <PRODUCTS>
Adempas

$$$$