50754242
  -OEChem-05112403122D

 65 68  0     1  0  0  0  0  0999 V2000
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    2.3660    2.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    5.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5361    3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    4.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    6.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1215   -1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2005    2.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7440    6.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
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  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
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  7 22  1  0  0  0  0
  7 49  1  0  0  0  0
  8 23  2  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
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 27 58  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50754242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAUAAAADCzBngYyhpPQBACpA6VyUgCCCAAmIgAomKG+7NoNZjqEtZuUMapm1hmK6ce//L/OIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3,4-dimethoxyphenyl)-2-(1-piperidyl)ethyl]-5-(4-methoxyphenyl)isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3,4-dimethoxyphenyl)-2-(1-piperidinyl)ethyl]-5-(4-methoxyphenyl)-3-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3,4-dimethoxyphenyl)-2-piperidin-1-yl-ethyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3,4-dimethoxyphenyl)-2-piperidino-ethyl]-5-(4-methoxyphenyl)isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H31N3O5/c1-31-20-10-7-18(8-11-20)24-16-21(28-34-24)26(30)27-17-22(29-13-5-4-6-14-29)19-9-12-23(32-2)25(15-19)33-3/h7-12,15-16,22H,4-6,13-14,17H2,1-3H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
WMTMTMBHWGBEPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
465.22637110

> <PUBCHEM_MOLECULAR_FORMULA>
C26H31N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCC(C3=CC(=C(C=C3)OC)OC)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCC(C3=CC(=C(C=C3)OC)OC)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
86.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.22637110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
11  15  3
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
23  24  8
24  26  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
4  26  8
4  8  8
8  23  8

$$$$