44143705
  -OEChem-05132400422D

 60 63  0     0  0  0  0  0  0999 V2000
   10.7466    1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    4.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    4.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9587   -1.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3572   -0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040   -0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   -1.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3572   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9587    0.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025    0.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    2.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025    1.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776   -2.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6252    2.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266    3.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2836   -4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9227   -3.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1496   -2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027   -2.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -5.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386   -4.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -4.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586   -5.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    2.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    2.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    5.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    2.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    4.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    4.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    3.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAEAAAADAzBngYyxpMQBACpA6VyUgCCCAAlIgAomCE+bNoMZrrEsZuUMahmxhnI6Ue/2OGOYAAAQAACAADAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)isoxazol-5-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-[3-(4-methoxyphenyl)-5-isoxazolyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2,5-dimethylphenyl)piperazino]-3-[3-(4-methoxyphenyl)isoxazol-5-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N3O3/c1-18-4-5-19(2)24(16-18)27-12-14-28(15-13-27)25(29)11-10-22-17-23(26-31-22)20-6-8-21(30-3)9-7-20/h4-9,16-17H,10-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OSECXSGCMLLWLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
419.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCC3=CC(=NO3)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCC3=CC(=NO3)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
58.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.22089180

> <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>
11  14  8
11  15  8
14  18  8
15  17  8
17  20  8
18  20  8
2  21  8
2  6  8
21  23  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  24  8

$$$$