60335022
  -OEChem-05132411082D

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    7.9244   -2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    4.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    1.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -3.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.4562    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.9174    2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8959    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    4.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -3.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    5.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    1.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    0.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0218    1.5087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3035    0.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -3.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -2.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -3.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    3.0385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -5.8117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6137    6.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  2  0  0  0  0
  3 25  1  0  0  0  0
  3 32  1  0  0  0  0
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  4 12  1  0  0  0  0
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  5  8  1  0  0  0  0
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  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  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
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 14 42  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60335022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQAAAADCzBngY+xvPJlACoAzV3VACCiCAxIiAI2aG+bJgMZvLE8buUMChm1hnI6AeY2cOOgAAAAgACAAAAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(1H-indol-3-ylmethyl)-2-[4-(3-methoxyanilino)-1-piperidyl]-2-oxo-ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(1H-indol-3-yl)-1-[4-(3-methoxyanilino)-1-piperidinyl]-1-oxopropan-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(1<I>H</I>-indol-3-yl)-1-[4-(3-methoxyanilino)piperidin-1-yl]-1-oxopropan-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(1H-indol-3-yl)-1-[4-(3-methoxyanilino)piperidin-1-yl]-1-oxopropan-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(1H-indol-3-yl)-1-[4-[(3-methoxyphenyl)amino]piperidin-1-yl]-1-oxidanylidene-propan-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(1H-indol-3-ylmethyl)-2-keto-2-[4-(m-anisidino)piperidino]ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N4O3/c1-17(30)27-24(14-18-16-26-23-9-4-3-8-22(18)23)25(31)29-12-10-19(11-13-29)28-20-6-5-7-21(15-20)32-2/h3-9,15-16,19,24,26,28H,10-14H2,1-2H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
DFJBGEXYVPWUDG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
434.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)NC4=CC(=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)NC4=CC(=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
86.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.23179083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
14  15  3
16  21  8
16  22  8
17  18  8
17  19  8
18  20  8
18  24  8
20  26  8
21  25  8
22  27  8
24  29  8
25  28  8
26  31  8
27  28  8
29  31  8
7  19  8
7  20  8

$$$$