53029063
  -OEChem-05082419082D

 54 57  0     0  0  0  0  0  0999 V2000
    3.8705    0.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028    1.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689   -0.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689   -2.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    2.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507   -1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507   -0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    3.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -4.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -4.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    4.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    4.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    5.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    5.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1154    6.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -6.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -0.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -1.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627    0.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278    1.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375    0.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -2.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   -0.3668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    2.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    3.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    2.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   -2.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -2.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -5.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -3.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    4.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    4.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    5.6614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    6.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    6.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -6.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -6.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -5.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  2  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 39  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53029063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAABAAAAAABUAAAHgAQAAAADAzBmAYyxoPABACoAyVyVACCCAAhIgAIiIG+fJgMZrLEsbuUMChk1hHI6AeYyKCOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O3/c1-31-20-13-11-19(12-14-20)22-15-25(30)28(23-10-6-5-9-21(23)27-22)17-24(29)26-16-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
BXNOCCJLJBVNEA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
413.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C(=O)C2)CC(=O)NCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C(=O)C2)CC(=O)NCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  16  8
13  20  8
13  21  8
14  17  8
16  18  8
17  18  8
20  23  8
21  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
7  12  8
7  14  8

$$$$