53129375
  -OEChem-04262401292D

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    8.1301    2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 37  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53129375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACxQAAAHgAQAAAADQjBmAQywIPAAACoAyVyVACCAAAhAgAIiIG4dIgIYDLAkbGUIAhglgDIyAcYg4AOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-3-oxo-quinoxalin-2-yl]-N-isobutyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-oxo-2-quinoxalinyl]-N-(2-methylpropyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-[2-(3,4-dihydro-2<I>H</I>-quinolin-1-yl)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-<I>N</I>-(2-methylpropyl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxidanylidene-ethyl]-3-oxidanylidene-quinoxalin-2-yl]-N-(2-methylpropyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]-3-keto-quinoxalin-2-yl]-N-isobutyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30N4O3/c1-18(2)16-27-24(31)14-13-21-26(33)30(23-12-6-4-10-20(23)28-21)17-25(32)29-15-7-9-19-8-3-5-11-22(19)29/h3-6,8,10-12,18H,7,9,13-17H2,1-2H3,(H,27,31)

> <PUBCHEM_IUPAC_INCHIKEY>
RFLXUDYSZOYDHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
446.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CNC(=O)CCC1=NC2=CC=CC=C2N(C1=O)CC(=O)N3CCCC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CNC(=O)CCC1=NC2=CC=CC=C2N(C1=O)CC(=O)N3CCCC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.23179083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  12  8
11  15  8
12  16  8
15  21  8
16  22  8
17  23  8
17  27  8
18  19  8
21  22  8
23  29  8
27  30  8
29  33  8
30  33  8
5  17  8
5  18  8
6  19  8
6  23  8

$$$$