66739752
  -OEChem-05062413352D

 65 67  0     0  0  0  0  0  0999 V2000
   13.2583    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 N   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
   11.5263    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7583    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7583    3.6760    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
   12.3923    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8100    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
    2.8660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1900    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
    3.7320   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344    2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2214    1.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0683    1.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2953    2.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953    3.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4483    4.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2214    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 50  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 31  1  0  0  0  0
  4 65  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 49  1  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  7 55  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  8 56  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  2  0  0  0  0
 10 27  2  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 33  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 35  2  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66739752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQCAAADIzBmgQ//pfIEgCoAjd3fACCgCk1IqAJ2KE+bNiIbvLC3dOUdQhu1hvI2aec2AOOIAAAQgACAABAAACEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl-[2-[[3-[[4-(5-hydroxy-2-methyl-anilino)pyrimidin-2-yl]amino]benzoyl]amino]ethyl]carbamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
tert-butyl-[2-[[[3-[[4-(5-hydroxy-2-methylanilino)-2-pyrimidinyl]amino]phenyl]-oxomethyl]amino]ethyl]carbamic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl-[2-[[3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzoyl]amino]ethyl]carbamic acid

> <PUBCHEM_IUPAC_NAME>
tert-butyl-[2-[[3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzoyl]amino]ethyl]carbamic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl-[2-[[3-[[4-[(2-methyl-5-oxidanyl-phenyl)amino]pyrimidin-2-yl]amino]phenyl]carbonylamino]ethyl]carbamic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tert-butyl-[2-[[3-[[4-(5-hydroxy-2-methyl-anilino)pyrimidin-2-yl]amino]benzoyl]amino]ethyl]carbamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N6O4/c1-16-8-9-19(32)15-20(16)29-21-10-11-27-23(30-21)28-18-7-5-6-17(14-18)22(33)26-12-13-31(24(34)35)25(2,3)4/h5-11,14-15,32H,12-13H2,1-4H3,(H,26,33)(H,34,35)(H2,27,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ZOBRVHRJQBOIJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
478.23285346

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
478.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)NCCN(C(=O)O)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)O)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)NCCN(C(=O)O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.23285346

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  27  8
10  35  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
25  26  8
25  29  8
26  30  8
28  34  8
29  31  8
30  33  8
31  33  8
34  35  8
9  27  8
9  28  8

$$$$