56603982
  -OEChem-04232404442D

 43 44  0     0  0  0  0  0  0999 V2000
   10.8681    4.8700    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.5369    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3 26  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
56603982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQCAAADAzBmgQ/9pbIEgCoAjd3dACCgCk1IqAJ2CE+bNiILvLC3dOEdQhu0BvI2aec2COOCAAAQgAIAAAQAACEABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N5O2.ClH/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);1H/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
QZFLQLMWGKMMGY-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
370.1070775

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN5O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
370.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.1070775

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
11  12  8
13  15  8
14  17  8
14  20  8
16  22  8
17  19  8
19  23  8
20  24  8
22  25  8
23  24  8
6  16  8
6  18  8
7  18  8
7  25  8
9  11  8
9  13  8

$$$$