68281296
  -OEChem-04262416052D

 71 74  0     1  0  0  0  0  0999 V2000
    5.5208   -0.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    0.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    4.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.6888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4035    1.6309    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6770   -1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   -4.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    1.6888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9035    0.7649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5969    2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    2.3959    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2279    2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035    2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4035    3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7472   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335   -2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -4.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4861    0.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    1.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    1.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    2.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    2.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    3.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    3.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    2.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    1.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    1.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    1.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    2.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    3.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665    2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -2.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -2.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6781    4.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    3.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135    1.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    4.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0235    3.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9055   -5.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 62  1  0  0  0  0
  4 29  2  0  0  0  0
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  5 13  1  0  0  0  0
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  9 38  1  0  0  0  0
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 10 39  1  0  0  0  0
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 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
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 13 19  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  2  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  2  0  0  0  0
 23 58  1  0  0  0  0
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 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
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 35 37  2  0  0  0  0
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 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68281296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAWAAAB0AAAHgAQCAAADTzhmgY+xpPIFgCoAjV3VACCiCA1IiAI2CE9bNgONnbEtZuHeWjm9hHY6YecyCCOAAAAQAAIEAAAAACAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-(2-hydroxy-1-methyl-ethyl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,3<I>R</I>)-2-[[benzyl(methyl)amino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,3R)-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxidanylidene-5-(1-oxidanylpropan-2-yl)-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-(2-hydroxy-1-methyl-ethyl)-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H34N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-15,20-21,26,34H,16-19H2,1-3H3,(H,31,35)/t20-,21?,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GQBJBCNAEKUCKM-UINWPXKOSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
502.25800558

> <PUBCHEM_MOLECULAR_FORMULA>
C29H34N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
502.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)CC4=CC=CC=C4)C(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)C(C)CO

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.25800558

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  12  6
13  19  3
16  17  8
16  21  8
17  23  8
21  25  8
23  26  8
24  27  8
24  28  8
25  26  8
27  30  8
28  31  8
30  32  8
31  32  8
33  34  8
33  35  8
34  36  8
35  37  8
8  36  8
8  37  8
9  14  5

$$$$