24823675
  -OEChem-05082404582D

 44 46  0     1  0  0  0  0  0999 V2000
    4.5981   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 36  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24823675

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQCAAADBzhmgY/8JbIEgCgAjZnZACCgCkxAqAJ2KA4bJiKPqLA2dGEdAhs0APY2CeQwKAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-anilinopyrimidin-4-yl)amino]-1-(o-tolyl)ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-anilino-4-pyrimidinyl)amino]-1-(2-methylphenyl)ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-anilinopyrimidin-4-yl)amino]-1-(2-methylphenyl)ethanol

> <PUBCHEM_IUPAC_NAME>
2-[(2-anilinopyrimidin-4-yl)amino]-1-(2-methylphenyl)ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methylphenyl)-2-[(2-phenylazanylpyrimidin-4-yl)amino]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-anilinopyrimidin-4-yl)amino]-1-(o-tolyl)ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O/c1-14-7-5-6-10-16(14)17(24)13-21-18-11-12-20-19(23-18)22-15-8-3-2-4-9-15/h2-12,17,24H,13H2,1H3,(H2,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XMKRZGDZRRHGJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
320.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(CNC2=NC(=NC=C2)NC3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(CNC2=NC(=NC=C2)NC3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6  1  3
10  13  8
11  15  8
13  15  8
14  16  8
16  19  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
3  14  8
3  17  8
5  17  8
5  19  8
7  10  8
7  9  8
9  11  8

$$$$