51744993
  -OEChem-05082405002D

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   10.2694   -0.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51744993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADCzhmAYyBoPABECIAqlSkACCCAAkIAAIiIGODMgOZjKEtTuXOSjk1hGYqYeY3cLO4AACAAAQAADAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-furylmethyl)-4-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(2-furanylmethyl)-4-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1<I>S</I>)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-<I>N</I>-(furan-2-ylmethyl)-4-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-4-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-N-(furan-2-ylmethyl)-4-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-N-(2-furfuryl)-4-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32N2O4/c1-5-6-15-28-26(30)25(24-14-9-19(2)17-20(24)3)29(18-23-8-7-16-33-23)27(31)21-10-12-22(32-4)13-11-21/h7-14,16-17,25H,5-6,15,18H2,1-4H3,(H,28,30)/t25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MVQCMIPVVGSCGK-VWLOTQADSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
448.23620751

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)[C@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.23620751

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  15  8
12  19  8
15  17  8
17  19  8
18  24  8
2  18  8
2  29  8
21  25  8
21  26  8
24  28  8
25  30  8
26  31  8
28  29  8
30  32  8
31  32  8
7  5  5
8  11  8
8  12  8

$$$$