24791374
  -OEChem-04162409152D

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    3.6750   -3.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    1.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.4606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -6.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8090   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5411   -5.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    6.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -6.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350   -4.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4350   -6.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -4.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    1.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    2.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    2.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    3.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    6.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    5.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    4.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166    5.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    1.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -3.5821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -1.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    6.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    7.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    6.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -4.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -7.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -3.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -6.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -7.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8768   -4.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  2  0  0  0  0
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  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
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 11 14  2  0  0  0  0
 11 34  1  0  0  0  0
 12 24  1  0  0  0  0
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 21 43  1  0  0  0  0
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 23 26  1  0  0  0  0
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 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
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 27 30  2  0  0  0  0
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 29 52  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24791374

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx/AAAHgAEAAAADAzhngY+htMYFACpA7V3VgKCiCA3IiAo2CH+bNoNZvrEtZ+WOajmxhnK6ce/1PIOwAABAAAYAACAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-ethylphenyl)methyl]-5-(5-isoquinolyloxymethyl)-N-methyl-isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-ethylphenyl)methyl]-5-(5-isoquinolinyloxymethyl)-N-methyl-3-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-ethylphenyl)methyl]-5-(isoquinolin-5-yloxymethyl)-<I>N</I>-methyl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(4-ethylphenyl)methyl]-5-(isoquinolin-5-yloxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-ethylphenyl)methyl]-5-(isoquinolin-5-yloxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-ethylbenzyl)-5-(5-isoquinolyloxymethyl)-N-methyl-isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N3O3/c1-3-17-7-9-18(10-8-17)15-27(2)24(28)22-13-20(30-26-22)16-29-23-6-4-5-19-14-25-12-11-21(19)23/h4-14H,3,15-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
TYCPDKYZBBCGJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
401.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC4=C3C=CN=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC4=C3C=CN=C4

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  13  8
11  14  8
17  22  8
18  19  8
18  23  8
18  27  8
19  25  8
2  20  8
2  5  8
20  22  8
23  26  8
23  29  8
25  28  8
26  28  8
27  30  8
5  17  8
6  29  8
6  30  8
8  10  8
8  11  8
9  13  8
9  14  8

$$$$