25138015
  -OEChem-04242421112D

 42 44  0     0  0  0  0  0  0999 V2000
    2.5369   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2 25  2  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25138015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQCAAADAzBmgQ/9pbIEgCoAjd3dACCgCk1IqAJ2CE+bNiILvLC3dOEdQhu0BvI2aec2COOCAAAQgAIAAAQAACEABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-(3-hydroxy-4-methylanilino)-2-pyrimidinyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide

> <PUBCHEM_IUPAC_NAME>
3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N5O2/c1-11-5-6-14(10-15(11)24)21-16-7-8-20-18(23-16)22-13-4-2-3-12(9-13)17(19)25/h2-10,24H,1H3,(H2,19,25)(H2,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PKAORYXTBFAULF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
335.13822480

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.13822480

> <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  11  8
12  14  8
13  16  8
13  19  8
15  21  8
16  18  8
18  22  8
19  23  8
21  24  8
22  23  8
5  15  8
5  17  8
6  17  8
6  24  8
8  10  8
8  12  8
9  11  8
9  14  8

$$$$