Mrv1909 01022017362D          

 36 37  0  0  0  0            999 V2000
    1.5647   -0.7466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.2791    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
   -1.2932   -3.2216    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
   -0.5787   -1.9841    0.0000 C   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
   -0.5787   -1.1591    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
    0.1357    0.0783    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   -1.1591    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
    0.8502    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -4.8717    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    1.7284    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   -4.0467    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
    1.5647    2.5534    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 20  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 32  1  0  0  0  0
  9 30  2  0  0  0  0
 10 30  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 30  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07946

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)

> <INCHI_KEY>
DZEJHPMTDNDECN-UHFFFAOYSA-N

> <FORMULA>
C19H21ClF3N5O2

> <MOLECULAR_WEIGHT>
443.851

> <EXACT_MASS>
443.133587263

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4614457020368796

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88501534415866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.6387831659999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.310179499316742

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.212256272735862

> <JCHEM_PKA_STRONGEST_BASIC>
6.932885142289471

> <JCHEM_POLAR_SURFACE_AREA>
114.75999999999999

> <JCHEM_REFRACTIVITY>
108.30190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-(dipotassiooxyphosphoryl)butane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07946

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide

$$$$