53029023
  -OEChem-05102421192D

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M  END
> <PUBCHEM_COMPOUND_CID>
53029023

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAABAAAAAABUAAAHgAQAAAADAzBmAYyxoPABACoAyVyVACCCAAhIgAIiAG+fJgMZrLEsbuUMChk1hHI6AeYyOCOIAACAAACACBAAAQAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxo-3<I>H</I>-1,5-benzodiazepin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxidanylidene-3H-1,5-benzodiazepin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,6-dimethylphenyl)-2-[2-keto-4-(4-methoxyphenyl)-3H-1,5-benzodiazepin-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25N3O3/c1-17-7-6-8-18(2)26(17)28-24(30)16-29-23-10-5-4-9-21(23)27-22(15-25(29)31)19-11-13-20(32-3)14-12-19/h4-14H,15-16H2,1-3H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
VXLYQUQERQHQIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
427.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C)NC(=O)CN2C(=O)CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C)NC(=O)CN2C(=O)CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.18959167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
12  17  8
13  22  8
13  23  8
15  20  8
16  18  8
16  19  8
17  21  8
18  24  8
19  25  8
20  21  8
22  29  8
23  30  8
24  28  8
25  28  8
29  31  8
30  31  8
7  12  8
7  15  8

$$$$