67417419
  -OEChem-04242409182D

 53 55  0     0  0  0  0  0  0999 V2000
    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
   14.1244    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.8100    0.0000 O   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
    3.7320   -0.6900    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
    4.5981    0.8100    0.0000 N   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
    6.3301    0.8100    0.0000 N   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
    8.0622    2.8100    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
   10.6603    2.3100    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    2.3100    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
    8.9282    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
    4.5981   -2.1900    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
    6.3301    3.8100    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
    7.1962    4.3100    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   -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
   13.2583    2.8100    0.0000 C   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
    7.1962    1.6900    0.0000 H   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
    9.7942    3.4300    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
    8.5991    4.1200    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
    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
    2.3291   -3.5000    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
    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
   12.3923    1.6900    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
   14.6613    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 26  1  0  0  0  0
  2 52  1  0  0  0  0
  3 31  1  0  0  0  0
  3 53  1  0  0  0  0
  4 31  2  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 38  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 42  1  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
  9 50  1  0  0  0  0
 10 25  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 24  2  0  0  0  0
 19 39  1  0  0  0  0
 20 26  2  0  0  0  0
 20 40  1  0  0  0  0
 21 29  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 28  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 28  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67417419

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQCAAADAzBmgQ//pbIEgCoAjd3fACCgCk1IqAJ2KE+bNmIbvLC3dOUdQhu1hvI2aec2AOOIAAAQgACAABAAACEAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[3-[[4-(5-hydroxy-2-methylanilino)-2-pyrimidinyl]amino]phenyl]-oxomethyl]amino]ethylcarbamic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzoyl]amino]ethylcarbamic acid

> <PUBCHEM_IUPAC_NAME>
2-[[3-[[4-(5-hydroxy-2-methylanilino)pyrimidin-2-yl]amino]benzoyl]amino]ethylcarbamic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N6O4/c1-13-5-6-16(28)12-17(13)26-18-7-8-23-20(27-18)25-15-4-2-3-14(11-15)19(29)22-9-10-24-21(30)31/h2-8,11-12,24,28H,9-10H2,1H3,(H,22,29)(H,30,31)(H2,23,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IUYKLWSYDLQZQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
422.17025320

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
422.4

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

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

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.17025320

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  25  8
10  30  8
11  13  8
11  20  8
12  16  8
12  19  8
13  23  8
15  16  8
15  22  8
19  24  8
20  26  8
21  29  8
22  24  8
23  28  8
26  28  8
29  30  8
8  21  8
8  25  8

$$$$