69608244
  -OEChem-05132419022D

 50 53  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
    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
    5.4641    1.7500    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
    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
    3.7320    4.7500    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
    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
    5.4641   -6.2500    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
    2.8660    4.2500    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    6.2500    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
    2.0000    5.7500    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
    5.1350    4.5600    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
    5.4641   -6.8700    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
    2.8660    3.6300    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    6.8700    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
    1.4631    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  2  0  0  0  0
  5 28  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 18 24  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  3  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHwIQAAAADA7hmi499pbIFACgAjZnZACCiCkxJ+AJ2CAub5iMLuPF+9uGPCjs0BPI6CewwCAOAEAAAAIACAAAgAAABAAQAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-chloro-4-(3-fluorobenzyl)oxy-phenyl]-(5-styrylpyrimidin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H19ClFN3O/c26-23-14-22(11-12-24(23)31-16-19-7-4-8-21(27)13-19)30-25-20(15-28-17-29-25)10-9-18-5-2-1-3-6-18/h1-15,17H,16H2,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
KJXVOAFRPZLBBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
431.1200681

> <PUBCHEM_MOLECULAR_FORMULA>
C25H19ClFN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
431.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C=CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.1200681

> <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>
10  17  8
10  18  8
11  16  8
12  14  8
13  15  8
16  22  8
17  23  8
18  24  8
19  21  1
20  26  8
20  27  8
23  25  8
24  25  8
26  29  8
27  30  8
29  31  8
30  31  8
5  11  8
5  28  8
6  22  8
6  28  8
7  12  8
7  13  8
8  14  8
8  15  8

$$$$