68862887
  -OEChem-05032421132D

 52 55  0     0  0  0  0  0  0999 V2000
   10.6603   -0.6900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8 24  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  2  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  0  0  0  0
 27 45  1  0  0  0  0
 28 31  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68862887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHgIQAAAADA7hmiY99pbIFACoAjd3dACCiCk1J+AJ2CEub9iMLuvF+9uGPKjs1BPI6OewwCAOAEAAAAIACAAAgAAABAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-(4-benzyloxy-3-chloro-anilino)-N-phenyl-pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-(3-chloro-4-phenylmethoxyanilino)-N-phenyl-5-pyrimidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-4-(3-chloro-4-phenylmethoxyanilino)-<I>N</I>-phenylpyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-amino-4-(3-chloro-4-phenylmethoxyanilino)-N-phenylpyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-[(3-chloranyl-4-phenylmethoxy-phenyl)amino]-N-phenyl-pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-(4-benzoxy-3-chloro-anilino)-N-phenyl-pyrimidine-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20ClN5O2/c25-20-13-18(11-12-21(20)32-15-16-7-3-1-4-8-16)28-22-19(14-27-24(26)30-22)23(31)29-17-9-5-2-6-10-17/h1-14H,15H2,(H,29,31)(H3,26,27,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
RIYQHPFEHZMUFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
445.1305526

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
445.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)NC3=NC(=NC=C3C(=O)NC4=CC=CC=C4)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)NC3=NC(=NC=C3C(=O)NC4=CC=CC=C4)N)Cl

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.1305526

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  16  8
11  17  8
12  21  8
13  16  8
14  17  8
18  22  8
18  23  8
20  27  8
20  28  8
22  25  8
23  26  8
25  29  8
26  29  8
27  30  8
28  31  8
30  32  8
31  32  8
6  10  8
6  24  8
7  21  8
7  24  8
9  13  8
9  14  8

$$$$