56972265
  -OEChem-04242412002D

 57 59  0     1  0  0  0  0  0999 V2000
    5.5208    0.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    1.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -2.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    2.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4035    2.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -1.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   -3.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    2.3418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9035    1.4179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5969    2.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    3.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279    3.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    4.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    2.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335   -2.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -3.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618   -2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -4.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479    0.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    3.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    3.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    3.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958    0.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861    1.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    2.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    3.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    4.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    4.1753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    3.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    2.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0935    2.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    0.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -2.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716   -1.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    1.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235    2.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    2.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -0.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455   -1.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018   -4.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   -2.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9055   -4.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 24  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 46  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  6 53  1  0  0  0  0
  7 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  8 30  1  0  0  0  0
  9 12  1  6  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56972265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAWAAABwAAAHgAQAAAADTzhmgY+xpPIFACoAjV3VACCiCA1IiAI2KE9bNgOJnbEtZuHOWjm9hHY6YecyCCOAAAAQAAIEAAAAACAABAgAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,3R)-3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-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>)-3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N4O3/c1-14(2)26-13-15(3)19(12-23-4)29-20-17(22(26)28)6-5-7-18(20)25-21(27)16-8-10-24-11-9-16/h5-11,14-15,19,23H,12-13H2,1-4H3,(H,25,27)/t15-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YLVBORLKUXXNST-BEFAXECRSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
396.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CNC)C(C)C

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

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
15  16  8
15  19  8
16  20  8
19  21  8
20  22  8
21  22  8
25  26  8
25  27  8
26  28  8
27  29  8
7  28  8
7  29  8
8  13  5
9  12  6

$$$$