68281257
  -OEChem-05112401242D

 61 63  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  0  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
    4.7488   -1.5722    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
    8.4035    1.6309    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
    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
    5.8190   -2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -3.3060    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
    7.5335   -2.6881    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
    8.4618   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479    0.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    2.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    2.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958    0.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.2670   -0.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    1.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235    1.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    2.2509    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
    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
    6.1645   -1.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    4.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -4.6789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455   -2.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9055   -5.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   -2.6770    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 57  1  0  0  0  0
  4 26  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 56  1  0  0  0  0
  8 30  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  1  0  0  0
  9 32  1  0  0  0  0
 10 12  1  6  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68281257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAWAAABwAAAHgAQCAAADTzhmgY+xpPIFgCoAjV3VACCiCA1IiAI2CE9bNgONnbEtZuHeWjm9hHY6YecyCCOAAAAQAAIEAAAAACAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,3R)-2-[(dimethylamino)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)-2-[(dimethylamino)methyl]-5-(1-hydroxypropan-2-yl)-3-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-[(dimethylamino)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-[(dimethylamino)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)-2-[(dimethylamino)methyl]-3-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-[(dimethylamino)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/C23H30N4O4/c1-15-12-27(16(2)14-28)23(30)18-6-5-7-19(21(18)31-20(15)13-26(3)4)25-22(29)17-8-10-24-11-9-17/h5-11,15-16,20,28H,12-14H2,1-4H3,(H,25,29)/t15-,16?,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PPTOEGBKCBKFEQ-YREILILBSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
426.22670545

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

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

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.22670545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  20  8
17  21  8
20  24  8
21  25  8
24  25  8
27  28  8
27  29  8
28  30  8
29  31  8
8  30  8
8  31  8
9  14  5

$$$$