58900164
  -OEChem-05122406102D

 50 53  0     0  0  0  0  0  0999 V2000
    3.8366    2.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    4.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    4.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    5.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    3.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    2.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    4.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    6.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    6.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820    4.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    5.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524    5.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 42  1  0  0  0  0
  5 17  2  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58900164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAzBmgQ/1JPIFECoArR3dASCiCk/QiAJ2AGrbMmOZjLAvbmdMQhs1gPY6aeYyOCOAACCAAAAAAAAAQQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(m-tolyl)oxazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-methylphenyl)-N-[4-(4-methyl-1-piperazinyl)phenyl]-2-oxazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3-methylphenyl)-<I>N</I>-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-oxazol-2-amine

> <PUBCHEM_IUPAC_NAME>
5-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-oxazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-oxazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(4-methylpiperazino)phenyl]-[5-(m-tolyl)oxazol-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N4O/c1-16-4-3-5-17(14-16)20-15-22-21(26-20)23-18-6-8-19(9-7-18)25-12-10-24(2)11-13-25/h3-9,14-15H,10-13H2,1-2H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SCAURDPPRMZWPZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
348.19501140

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)C2=CN=C(O2)NC3=CC=C(C=C3)N4CCN(CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)C2=CN=C(O2)NC3=CC=C(C=C3)N4CCN(CC4)C

> <PUBCHEM_CACTVS_TPSA>
44.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.19501140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  17  8
1  18  8
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
18  21  8
19  20  8
19  23  8
20  22  8
22  24  8
23  25  8
24  25  8
5  17  8
5  21  8

$$$$