10341154
  -OEChem-03022009533D

 41 43  0     0  0  0  0  0  0999 V2000
   -2.7675   -0.2759    2.2435 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   -0.3208    2.3533 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -0.1913   -2.3948 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4228   -1.9386   -0.2547 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -2.8818   -0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    3.1242    1.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -0.8179   -0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -0.4595   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -2.9208   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    3.1795   -1.2735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    0.4273   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8915    0.0607   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    1.8019   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -0.1863   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -0.2443   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    1.4185   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    2.2991   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -0.5175    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.4469   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -0.0301    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    0.0352   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -2.2493   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    2.7309   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024   -1.1093    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -1.0386   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    0.5166    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.5821   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -1.3699   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    0.8227    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    1.8664    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    3.3698    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -0.1953   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -1.3676    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -1.2417   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437    0.7038    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    0.8205   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    1.2485    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -3.9357   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -2.4807   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    3.8315   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    2.8732   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 22  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 23  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 32  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 33  1  0  0  0  0
 25 28  1  0  0  0  0
 25 34  1  0  0  0  0
 26 29  2  0  0  0  0
 26 35  1  0  0  0  0
 27 29  1  0  0  0  0
 27 36  1  0  0  0  0
 29 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05470

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FYSRKRZDBHOFAY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC(=O)N(C1=CC=C(C(N)=O)C(=N1)C1=CC=C(F)C=C1F)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)

> <INCHI_KEY>
FYSRKRZDBHOFAY-UHFFFAOYSA-N

> <FORMULA>
C19H12F4N4O2

> <MOLECULAR_WEIGHT>
404.325

> <EXACT_MASS>
404.089638294

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.84505433561916e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
34.857105426947314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-difluorophenyl)-6-[1-(2,6-difluorophenyl)carbamoylamino]pyridine-3-carboxamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.2307439973333327

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.901656172397688

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.950962841130353

> <JCHEM_PKA_STRONGEST_BASIC>
0.04244665093473444

> <JCHEM_POLAR_SURFACE_AREA>
102.31

> <JCHEM_REFRACTIVITY>
95.356

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bS,10R,11aS)-10-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

$$$$