70963259
  -OEChem-04252405272D

 46 48  0     1  0  0  0  0  0999 V2000
    2.5369   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  2  0  0  0  0
  4 23  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70963259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgAQCAAADBzhngY/sJfIEgCgAzZnZACCgCkxAqAJ2KA4bJiKPuLA2dGEdAhs0APY2CeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[6-[6-(dimethylamino)-3-pyridyl]pyrimidin-4-yl]amino]-1-phenyl-ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[6-[6-(dimethylamino)-3-pyridinyl]-4-pyrimidinyl]amino]-1-phenylethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[6-[6-(dimethylamino)pyridin-3-yl]pyrimidin-4-yl]amino]-1-phenylethanol

> <PUBCHEM_IUPAC_NAME>
2-[[6-[6-(dimethylamino)pyridin-3-yl]pyrimidin-4-yl]amino]-1-phenylethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[6-[6-(dimethylamino)pyridin-3-yl]pyrimidin-4-yl]amino]-1-phenyl-ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[6-[6-(dimethylamino)-3-pyridyl]pyrimidin-4-yl]amino]-1-phenyl-ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5O/c1-24(2)19-9-8-15(11-21-19)16-10-18(23-13-22-16)20-12-17(25)14-6-4-3-5-7-14/h3-11,13,17,25H,12H2,1-2H3,(H,20,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
FWPWFAHUOAJOHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
335.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC=C(C=C1)C2=CC(=NC=N2)NCC(C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC=C(C=C1)C2=CC(=NC=N2)NCC(C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
7  1  3
10  15  8
11  17  8
12  18  8
13  15  8
14  19  8
14  21  8
16  20  8
17  22  8
18  22  8
19  20  8
4  10  8
4  23  8
5  13  8
5  23  8
6  16  8
6  21  8
9  11  8
9  12  8

$$$$