24794246
  -OEChem-05102422212D

 57 60  0     1  0  0  0  0  0999 V2000
    2.8660   -1.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -3.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -2.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5795    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7026   -2.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0795    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -2.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399   -3.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -4.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -2.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -0.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325   -1.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044   -1.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4110   -1.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7043   -4.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0781   -0.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2121   -0.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749   -1.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6864   -5.1459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5050   -4.8316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3632   -2.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 49  1  0  0  0  0
 27 30  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24794246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAEAAAADCzhngYyxpMQBACpA6VyUgKCCAAnIgAomCH+bNoNZjrEtZ+WOajmxhnK6ce/1GIOAAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-[(2,6-dimethylphenoxy)methyl]isoxazol-3-yl]-(2-methyl-4-phenyl-piperazin-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl]-(2-methyl-4-phenyl-1-piperazinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(2-methyl-4-phenylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(2-methyl-4-phenylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(2-methyl-4-phenyl-piperazin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-[(2,6-dimethylphenoxy)methyl]isoxazol-3-yl]-(2-methyl-4-phenyl-piperazino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3O3/c1-17-8-7-9-18(2)23(17)29-16-21-14-22(25-30-21)24(28)27-13-12-26(15-19(27)3)20-10-5-4-6-11-20/h4-11,14,19H,12-13,15-16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RUOZWWJARFKHRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
405.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CCN1C(=O)C2=NOC(=C2)COC3=C(C=CC=C3C)C)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CCN1C(=O)C2=NOC(=C2)COC3=C(C=CC=C3C)C)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
58.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  15  8
12  16  8
14  17  8
15  18  8
16  19  8
17  21  8
18  20  8
19  20  8
2  21  8
2  6  8
23  24  8
23  25  8
24  26  8
25  27  8
26  30  8
27  30  8
6  14  8
7  11  3

$$$$