25138016
  -OEChem-05142415072D

 39 41  0     0  0  0  0  0  0999 V2000
    2.0000   -1.6900    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25138016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAEAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgBQCAABrAzBmgQ99pbIEgCoAjd3dACCgCk1IqQJ2CE+bPiILvLC3dOEdQhu0BvI27ec2AOOABAAQgAAAAgAIACEAAAAEAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-(2-bromo-5-hydroxy-anilino)pyrimidin-2-yl]amino]benzamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-[(2-bromanyl-5-oxidanyl-phenyl)amino]pyrimidin-2-yl]amino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-(2-bromo-5-hydroxy-anilino)pyrimidin-2-yl]amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14BrN5O2/c18-13-5-4-12(24)9-14(13)22-15-6-7-20-17(23-15)21-11-3-1-2-10(8-11)16(19)25/h1-9,24H,(H2,19,25)(H2,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
RQCALQIWVOZDDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
399.03309

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14BrN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)NC2=NC=CC(=N2)NC3=C(C=CC(=C3)O)Br)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)NC2=NC=CC(=N2)NC3=C(C=CC(=C3)O)Br)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.03309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
10  17  8
11  20  8
12  13  8
13  18  8
15  19  8
16  21  8
17  22  8
18  19  8
20  24  8
21  23  8
22  23  8
6  11  8
6  14  8
7  14  8
7  24  8
9  12  8
9  15  8

$$$$