69608180
  -OEChem-04242412352D

 50 53  0     0  0  0  0  0  0999 V2000
    4.2690   -2.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  5 29  1  0  0  0  0
  6 23  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  7 32  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  2  0  0  0  0
  9 32  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 27  2  3  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHwIQAAAADA7hmi499pbIFACgAjZnZACCiCkxJ+AJ2CAub5iMLuPF+9uGPCjs0BPI6CewwCAOAEAAAAIACAAAgAAABAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]vinyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-pyrimidinyl]ethenyl]-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]pyrimidin-5-yl]ethenyl]pyrimidin-2-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18ClFN6O/c24-20-9-19(6-7-21(20)32-13-15-2-1-3-18(25)8-15)31-22-17(12-27-14-30-22)5-4-16-10-28-23(26)29-11-16/h1-12,14H,13H2,(H2,26,28,29)(H,27,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
RTPYMEWJVJLKKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
448.1214651

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18ClFN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
448.9

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

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

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.1214651

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  14  8
10  15  8
11  17  8
11  18  8
13  20  8
13  21  8
14  17  8
15  18  8
16  19  8
19  23  8
20  24  8
21  25  8
22  27  1
24  26  8
25  26  8
28  30  8
28  31  8
5  16  8
5  29  8
6  23  8
6  29  8
7  30  8
7  32  8
8  31  8
8  32  8

$$$$