69693352
  -OEChem-05092417302D

 52 54  0     0  0  0  0  0  0999 V2000
    6.3776    2.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805   -1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670    0.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049   -3.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426    1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982   -2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    1.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3462    0.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836    0.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947    1.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769    4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485   -0.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652   -0.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6469    2.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880    4.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    4.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -1.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842   -2.7082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5405   -3.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215   -3.3399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  2  0  0  0  0
  3 28  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 24  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69693352

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAzBmgQ/1JLIFECoArV3dASCiCk/QiAJ2IGrbMmOJjLA/bmNMQhs1gPY6ae8yKCOgAAAQAAQAAAAAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[5-[2-[[(3-amino-2-oxo-propyl)amino]methyl]phenyl]oxazol-2-yl]amino]-N-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[5-[2-[[(3-amino-2-oxopropyl)amino]methyl]phenyl]-2-oxazolyl]amino]-N-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[5-[2-[[(3-amino-2-oxopropyl)amino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-<I>N</I>-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
3-[[5-[2-[[(3-amino-2-oxopropyl)amino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-N-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[5-[2-[[(3-azanyl-2-oxidanylidene-propyl)amino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-N-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[5-[2-[[(3-amino-2-keto-propyl)amino]methyl]phenyl]oxazol-2-yl]amino]-N-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N5O3/c1-23-20(28)14-6-4-7-16(9-14)26-21-25-13-19(29-21)18-8-3-2-5-15(18)11-24-12-17(27)10-22/h2-9,13,24H,10-12,22H2,1H3,(H,23,28)(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
NILSJDFYDRJJSN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
393.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C1=CC(=CC=C1)NC2=NC=C(O2)C3=CC=CC=C3CNCC(=O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C1=CC(=CC=C1)NC2=NC=C(O2)C3=CC=CC=C3CNCC(=O)CN

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  12  8
1  19  8
11  14  8
12  18  8
13  16  8
14  17  8
16  17  8
21  22  8
21  25  8
22  23  8
23  26  8
25  27  8
26  27  8
6  18  8
6  19  8
9  11  8
9  13  8

$$$$