DKK
  Mrv0541 02241213342D          

 31 32  0  0  0  0            999 V2000
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   -3.9000    0.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    1.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -2.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434    0.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290    1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6145    0.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0421    1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -0.5886    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    2.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -1.7155    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -0.2866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -1.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  2  0  0  0  0
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 14 28  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
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 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07665

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NOCCNC(=O)CC1=C(C=CC(NCC(F)(F)C2=NC=CC=C2)=C1F)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)

> <INCHI_KEY>
InChIKey=STHCHQXQLDMISY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.73422503887343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
435.163057534

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20F3N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
0.9360455318928299

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
435.403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.814691491648581

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.28083430365592

> <JCHEM_PKA_STRONGEST_BASIC>
9.87617552613163

> <JCHEM_POLAR_SURFACE_AREA>
148.94

> <JCHEM_REFRACTIVITY>
127.59750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07665

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide

$$$$