53029016
  -OEChem-05082417402D

 51 54  0     0  0  0  0  0  0999 V2000
    3.8705    1.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028    1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    0.5587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689   -1.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    3.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    0.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -3.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -2.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    3.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    4.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    5.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -0.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -0.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    1.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    2.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375    1.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -2.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    0.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   -1.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -3.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -1.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    3.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -2.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    2.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    5.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    4.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    6.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    5.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -5.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -6.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  6 41  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
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 19 21  1  0  0  0  0
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 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
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 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53029016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAABAAAAAABUAAAHgAQAAAADAzBmAYyxoPABACoAyVyVACCCAAhIgAIiAG+fJgMZrLEsbuUMChk1hHI6AeYyKCOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21N3O3/c1-30-19-13-11-17(12-14-19)21-15-24(29)27(22-10-6-5-9-20(22)26-21)16-23(28)25-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
CEUFBPAUAFLEPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
399.15829154

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C(=O)C2)CC(=O)NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C(=O)C2)CC(=O)NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.15829154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  15  8
13  19  8
13  20  8
14  17  8
15  18  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  12  8
7  14  8

$$$$