69608188
  -OEChem-05072412522D

 49 52  0     0  0  0  0  0  0999 V2000
    2.8660   -1.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    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
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 14  2  0  0  0  0
  5 27  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  2  0  0  0  0
  7 30  2  0  0  0  0
  7 31  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  3  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHwIQAAAADA7hmi499pbIFACgAjZnZACCiCkxJ+AJ2CA+b5iMLuPF+9uGPCjs0BPI6CewwCAOAEAAAAIACAAAgAAABAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(4-pyridyl)vinyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-4-ylethenyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-4-ylethenyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-4-ylethenyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyridin-4-ylethenyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-chloro-4-(3-fluorobenzyl)oxy-phenyl]-[5-[2-(4-pyridyl)vinyl]pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18ClFN4O/c25-22-13-21(6-7-23(22)31-15-18-2-1-3-20(26)12-18)30-24-19(14-28-16-29-24)5-4-17-8-10-27-11-9-17/h1-14,16H,15H2,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
NHMMWMLRGXIUDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
432.1153171

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18ClFN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
432.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C=CC4=CC=NC=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC=C3C=CC4=CC=NC=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
59.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.1153171

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
11  19  8
12  15  8
13  16  8
14  17  8
17  21  8
18  22  8
19  23  8
20  24  1
22  25  8
23  25  8
26  28  8
26  29  8
28  30  8
29  31  8
5  14  8
5  27  8
6  21  8
6  27  8
7  30  8
7  31  8
8  12  8
8  13  8
9  15  8
9  16  8

$$$$