69608227
  -OEChem-04262415592D

 53 56  0     0  0  0  0  0  0999 V2000
    4.2690   -2.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -7.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -4.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -3.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    5.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    6.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    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
    3.4030    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 25  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 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5 17  2  0  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
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  7 33  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
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 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  0  0  0  0
 19 26  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
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 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 31  1  0  0  0  0
 23 28  2  0  0  0  0
 23 45  1  0  0  0  0
 24 30  2  0  0  0  0
 24 32  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  3  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608227

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHwIQAAAADA7hmi499pbIFADgEjZnZAiCiCkxJ+AJ2KAub5iMLuPF+9uGPCjs0BPI6CewwGAOAEACAAIACAAAgAQABAAQAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H20ClFN4O/c27-24-13-23(9-10-25(24)33-16-20-5-2-6-22(28)12-20)32-26-21(15-30-17-31-26)8-7-18-3-1-4-19(11-18)14-29/h1-6,9-13,15,17H,14,16,29H2,(H,30,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
NIYPSGUYRCQIOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
458.1309671

> <PUBCHEM_MOLECULAR_FORMULA>
C26H20ClFN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
458.9

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

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

> <PUBCHEM_CACTVS_TPSA>
73.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.1309671

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  14  8
10  15  8
11  18  8
11  19  8
12  14  8
13  15  8
16  20  8
16  23  8
17  24  8
18  25  8
19  26  8
20  22  8
22  27  8
23  28  8
24  30  8
25  29  8
26  29  8
27  28  8
5  17  8
5  33  8
7  30  8
7  33  8
8  12  8
8  13  8

$$$$