44224069
  -OEChem-04262422442D

 50 53  0     0  0  0  0  0  0999 V2000
    3.7320    5.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 26  1  0  0  0  0
  3 49  1  0  0  0  0
  4 32  1  0  0  0  0
  4 50  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 20  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 27  2  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 28  2  0  0  0  0
 23 41  1  0  0  0  0
 24 29  1  0  0  0  0
 24 42  1  0  0  0  0
 25 30  2  0  0  0  0
 25 43  1  0  0  0  0
 26 31  2  0  0  0  0
 27 44  1  0  0  0  0
 28 31  1  0  0  0  0
 28 45  1  0  0  0  0
 29 32  2  0  0  0  0
 29 46  1  0  0  0  0
 30 32  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44224069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHwAQCAAADAzBmgw99pbIEgCoAjd3dACCgCk1IqAJ2CEubNiILvLC3dOEdQhu1BvI2ae42QOeCEAAAgAAAAAQgAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]-N-(3-hydroxyphenyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[5-fluoro-2-(4-hydroxyanilino)-4-pyrimidinyl]amino]-N-(3-hydroxyphenyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]-<I>N</I>-(3-hydroxyphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]-N-(3-hydroxyphenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[5-fluoranyl-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl]amino]-N-(3-hydroxyphenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]-N-(3-hydroxyphenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18FN5O3/c24-20-13-25-23(28-16-8-10-18(30)11-9-16)29-21(20)26-15-6-4-14(5-7-15)22(32)27-17-2-1-3-19(31)12-17/h1-13,30-31H,(H,27,32)(H2,25,26,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LWSHZEDFESCDDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
431.13936762

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18FN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
431.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)O)NC(=O)C2=CC=C(C=C2)NC3=NC(=NC=C3F)NC4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)O)NC(=O)C2=CC=C(C=C2)NC3=NC(=NC=C3F)NC4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.13936762

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  14  8
11  15  8
12  14  8
13  15  8
17  21  8
18  22  8
18  23  8
19  24  8
19  25  8
21  27  8
22  26  8
23  28  8
24  29  8
25  30  8
26  31  8
28  31  8
29  32  8
30  32  8
8  17  8
8  20  8
9  20  8
9  27  8

$$$$