53060632
  -OEChem-04252404532D

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    3.6164   -4.9199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5953    5.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -1.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -3.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    1.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2391    2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0552   -1.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -2.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426   -0.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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  9 17  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53060632

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
770

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAABAAAAAAB0AAAHgQQAAAADAzF2ASywYPAAAisA6VyVACDAIAlChBIiBm4dNgIYLLglbGUIQhglgDoyYcciICOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-acetylphenyl)-2-[7,8-dimethyl-2-oxo-4-(2-thienyl)-3H-1,5-benzodiazepin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-acetylphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-acetylphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3<I>H</I>-1,5-benzodiazepin-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(3-acetylphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(7,8-dimethyl-2-oxidanylidene-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)-N-(3-ethanoylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-acetylphenyl)-2-[2-keto-7,8-dimethyl-4-(2-thienyl)-3H-1,5-benzodiazepin-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O3S/c1-15-10-20-22(11-16(15)2)28(25(31)13-21(27-20)23-8-5-9-32-23)14-24(30)26-19-7-4-6-18(12-19)17(3)29/h4-12H,13-14H2,1-3H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
CEOLSGNOLHBTGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
445.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N(C(=O)CC(=N2)C3=CC=CS3)CC(=O)NC4=CC=CC(=C4)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N(C(=O)CC(=N2)C3=CC=CS3)CC(=O)NC4=CC=CC(=C4)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.14601278

> <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>
1  19  8
1  26  8
13  14  8
14  15  8
15  17  8
19  22  8
22  24  8
23  25  8
23  27  8
24  26  8
25  28  8
27  29  8
28  30  8
29  30  8
8  13  8
8  9  8
9  17  8

$$$$