66747647
  -OEChem-05102403372D

 65 67  0     1  0  0  0  0  0999 V2000
   12.3923    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4292    2.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2023    3.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3554    2.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3554    1.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823    0.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292    0.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9650    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 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 48  1  0  0  0  0
  6 13  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 25  1  0  0  0  0
  7 55  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  8 56  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  2  0  0  0  0
 10 25  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  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
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 34  2  0  0  0  0
 30 58  1  0  0  0  0
 31 34  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 35  2  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66747647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQCAAADizBmgQ//pbIEgCoAjd3fACCgCk1IqAJ2KE+bNmIbvLC3dOUdQhu1hvI2aec2AOPIAAAQgACAABAAACEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-[[[3-[[4-(5-hydroxy-2-methyl-anilino)pyrimidin-2-yl]amino]benzoyl]amino]methyl]-2,2-dimethyl-propyl]carbamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[1-[[[3-[[4-(5-hydroxy-2-methylanilino)-2-pyrimidinyl]amino]phenyl]-oxomethyl]amino]-3,3-dimethylbutan-2-yl]carbamic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-[[3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzoyl]amino]-3,3-dimethylbutan-2-yl]carbamic acid

> <PUBCHEM_IUPAC_NAME>
[1-[[3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzoyl]amino]-3,3-dimethylbutan-2-yl]carbamic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3,3-dimethyl-1-[[3-[[4-[(2-methyl-5-oxidanyl-phenyl)amino]pyrimidin-2-yl]amino]phenyl]carbonylamino]butan-2-yl]carbamic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[[[3-[[4-(5-hydroxy-2-methyl-anilino)pyrimidin-2-yl]amino]benzoyl]amino]methyl]-2,2-dimethyl-propyl]carbamic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
PMJIFYWQIGLCCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <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)NCC(C(C)(C)C)NC(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
149

> <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>
1

> <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  25  8
10  35  8
12  13  3
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
26  27  8
26  29  8
27  30  8
28  33  8
29  31  8
30  34  8
31  34  8
33  35  8
9  25  8
9  28  8

$$$$