66739751
  -OEChem-04262419212D

 50 52  0     0  0  0  0  0  0999 V2000
    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
    3.7320   -0.6900    0.0000 N   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
    9.7942    2.8100    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
   12.3923    2.3100    0.0000 N   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
    2.8660   -2.1900    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
    6.3301    2.8100    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
   10.6603    2.3100    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
    4.5981   -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
    2.8660   -3.1900    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
    6.3301    3.8100    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
    4.5981   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6900    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
    3.7320   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.8100    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
    6.3301   -0.1900    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
   10.2617    1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.8350    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
    2.3291   -3.5000    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
    8.5991    4.1200    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
    9.7942    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2269    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
    3.7320   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    3.2850    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
    6.8671   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6900    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
  1 22  1  0  0  0  0
  1 50  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 16  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  7 28  1  0  0  0  0
  8 26  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 29  1  0  0  0  0
 14 26  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 22  2  0  0  0  0
 15 33  1  0  0  0  0
 16 27  1  0  0  0  0
 18 25  2  0  0  0  0
 18 34  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 22 25  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66739751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQCAAADAzBmgQ/9pbIEgCoAjd3dACCgCk1IqAJ2KE+bNiIbvLC3dOUdQhu1hvI2aec2AOOIAAAQgACAABAAACEAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-aminoethyl)-3-[[4-(5-hydroxy-2-methylanilino)-2-pyrimidinyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-aminoethyl)-3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(2-aminoethyl)-3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6O2/c1-13-5-6-16(27)12-17(13)25-18-7-9-23-20(26-18)24-15-4-2-3-14(11-15)19(28)22-10-8-21/h2-7,9,11-12,27H,8,10,21H2,1H3,(H,22,28)(H2,23,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
YFLVEGBORAUNEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
378.18042397

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

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

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

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.18042397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  18  8
11  13  8
11  19  8
12  13  8
12  20  8
15  22  8
16  27  8
18  25  8
19  24  8
20  24  8
22  25  8
27  28  8
6  16  8
6  21  8
7  21  8
7  28  8
9  10  8
9  15  8

$$$$