Mrv1909 12231902362D          

 37 38  0  0  0  0            999 V2000
   -2.4201   -2.9197    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -4.3486    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -0.7466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -2.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -4.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    3.7909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    3.7909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    5.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511   -4.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -2.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    3.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    4.0467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    5.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    5.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 23  2  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 33  1  0  0  0  0
  8 22  1  0  0  0  0
  8 29  2  0  0  0  0
  9 27  3  0  0  0  0
 10 31  2  0  0  0  0
 11 31  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 31  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07665

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=NOCCN([H])C(=O)CC1=C(C=CC(N([H])CC(F)(F)C2=CC=CC=N2)=C1F)C#N)N([H])[H]

> <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>
STHCHQXQLDMISY-UHFFFAOYSA-N

> <FORMULA>
C19H20F3N7O2

> <MOLECULAR_WEIGHT>
435.403

> <EXACT_MASS>
435.163057534

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5081275590680322

> <JCHEM_AVERAGE_POLARIZABILITY>
40.51434624564567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.059012576666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.331506332225338

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.760933366906533

> <JCHEM_PKA_STRONGEST_BASIC>
7.014085034595628

> <JCHEM_POLAR_SURFACE_AREA>
151.44

> <JCHEM_REFRACTIVITY>
106.68980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <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

$$$$