51361488
  -OEChem-04242420192D

 61 65  0     1  0  0  0  0  0999 V2000
    3.4122    1.6706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104    3.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    2.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    0.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.6136    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0000    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981   -0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -3.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    2.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    0.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    0.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    3.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -1.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950    0.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774    3.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   -0.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788   -2.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -0.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264    2.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264    0.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    3.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    3.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -3.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -3.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -3.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 30  1  0  0  0  0
  4 36  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 29  2  0  0  0  0
 19 25  1  0  0  0  0
 19 43  1  0  0  0  0
 20 26  2  0  0  0  0
 20 44  1  0  0  0  0
 21 27  1  0  0  0  0
 21 45  1  0  0  0  0
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 22 46  1  0  0  0  0
 23 31  1  0  0  0  0
 23 47  1  0  0  0  0
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 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 34  1  0  0  0  0
 29 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 35  2  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYMAABAAAAAAB1AAAHgQQAAAADCzF2Aayx4PABAisAyVyVACDCIAlKhBIiBm+fNgMZrLktbuUMShk1hHo6YeYyKCOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-<I>N</I>-(2-phenylethyl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-methoxyphenyl)-2-oxidanylidene-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-keto-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-phenethyl-thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H25N3O3S/c1-35-22-15-13-21(14-16-22)26-27(28(33)31-24-11-6-5-10-23(24)30-26)32(29(34)25-12-7-19-36-25)18-17-20-8-3-2-4-9-20/h2-16,19,27H,17-18H2,1H3,(H,31,33)

> <PUBCHEM_IUPAC_INCHIKEY>
XCSQHZXKMDLUNT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
495.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C29H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
495.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2N(CCC4=CC=CC=C4)C(=O)C5=CC=CS5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2N(CCC4=CC=CC=C4)C(=O)C5=CC=CS5

> <PUBCHEM_CACTVS_TPSA>
99.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  18  8
1  35  8
14  19  8
14  20  8
15  23  8
15  24  8
16  17  8
16  21  8
17  22  8
18  29  8
19  25  8
20  26  8
21  27  8
22  28  8
23  31  8
24  32  8
25  30  8
26  30  8
27  28  8
29  34  8
31  33  8
32  33  8
34  35  8
8  5  3

$$$$