44142732
  -OEChem-05112402542D

 83 87  0     0  0  0  0  0  0999 V2000
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    7.0468    6.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -6.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    6.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -7.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -7.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9698    7.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    8.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3147   -1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8517   -2.9782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    4.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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 40 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142732

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAYMAAAA8YIAAAAAAAAABQAAAHgAQAAAADSjBmAQywIPAAACIAiVSUACCAAAlAgAIiAEIZMgIIDLAlZGEIQhglgDIyYcciYCeCAAAQAAAAAAQAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(cyclopentanecarbonyl)-N-[3-[2-[4-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxo-ethyl]phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[2-[4-[[cyclopentyl(methyl)amino]-oxomethyl]anilino]-2-oxoethyl]phenyl]-1-[cyclopentyl(oxo)methyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(cyclopentanecarbonyl)-<I>N</I>-[3-[2-[4-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(cyclopentanecarbonyl)-N-[3-[2-[4-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclopentylcarbonyl-N-[3-[2-[[4-[cyclopentyl(methyl)carbamoyl]phenyl]amino]-2-oxidanylidene-ethyl]phenyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(cyclopentanecarbonyl)-N-[3-[2-[4-[cyclopentyl(methyl)carbamoyl]anilino]-2-keto-ethyl]phenyl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H42N4O4/c1-36(29-11-4-5-12-29)32(40)26-13-15-27(16-14-26)34-30(38)22-23-7-6-10-28(21-23)35-31(39)24-17-19-37(20-18-24)33(41)25-8-2-3-9-25/h6-7,10,13-16,21,24-25,29H,2-5,8-9,11-12,17-20,22H2,1H3,(H,34,38)(H,35,39)

> <PUBCHEM_IUPAC_INCHIKEY>
GDROMEZLNQUNJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
558.32060583

> <PUBCHEM_MOLECULAR_FORMULA>
C33H42N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
558.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCCC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC(=CC=C3)NC(=O)C4CCN(CC4)C(=O)C5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CCCC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC(=CC=C3)NC(=O)C4CCN(CC4)C(=O)C5CCCC5

> <PUBCHEM_CACTVS_TPSA>
98.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
558.32060583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
28  30  8
28  31  8
29  32  8
29  33  8
30  35  8
31  36  8
32  34  8
33  38  8
34  40  8
35  37  8
36  37  8
38  40  8

$$$$