25138029
  -OEChem-04242417102D

 42 44  0     0  0  0  0  0  0999 V2000
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25138029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAzBmgY/9pbIFACoAjd3dACCiCk1IqAJ2CE+bNiMLvLE/duENShu0BvI6aec2AOOAAAAQgAAAAAAAACEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-[(3-methoxyphenyl)amino]pyrimidin-2-yl]amino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-(m-anisidino)pyrimidin-2-yl]amino]benzamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
LSZKBMPGCQYVIF-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>
COC1=CC=CC(=C1)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
102

> <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  20  8
11  12  8
12  18  8
14  17  8
15  19  8
16  21  8
17  22  8
18  19  8
20  23  8
21  22  8
5  10  8
5  13  8
6  13  8
6  23  8
8  11  8
8  15  8
9  14  8
9  16  8

$$$$