60168953
  -OEChem-04192404272D

 71 74  0     1  0  0  0  0  0999 V2000
   11.4035    3.3630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    5.9035    0.7649    0.0000 C   0  0  1  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  1  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
    9.9035    2.4970    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
    5.8190   -2.9340    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
    8.9035    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035    4.2290    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
    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
    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
   10.2135    1.9600    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
    8.5935    4.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135    4.7660    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 31  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  4 63  1  0  0  0  0
  5 30  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  8 30  1  0  0  0  0
  8 62  1  0  0  0  0
  9 37  2  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 10 39  1  0  0  0  0
 11 13  1  1  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  6  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 26  2  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 27  2  0  0  0  0
 24 59  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 31  1  0  0  0  0
 28 64  1  0  0  0  0
 29 32  2  0  0  0  0
 29 65  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 68  1  0  0  0  0
 36 38  2  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60168953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAWAAAB0AAAHgIQCAAADT7hmiY+xpPIFgCoAjV3VACCiCA1JyAI2CE9btgONnbFt5uHeWjm9hHY6YecyCCOAAAAYAAIEAAAAADAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2S,3S)-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl]-5-[(1R)-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-[(2S,3S)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-[(2R)-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>S</I>,3<I>S</I>)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-[(2<I>R</I>)-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-[(2S,3S)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-[(2R)-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-[(2S,3S)-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H33ClN4O4/c1-19-15-34(20(2)18-35)29(37)24-8-5-9-25(32-28(36)22-10-12-31-13-11-22)27(24)38-26(19)17-33(3)16-21-6-4-7-23(30)14-21/h4-14,19-20,26,35H,15-18H2,1-3H3,(H,32,36)/t19-,20+,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LAIWUFPMTOEBCI-OUDXUNEISA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
536.2190332

> <PUBCHEM_MOLECULAR_FORMULA>
C29H33ClN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
537.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)CC4=CC(=CC=C4)Cl)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)Cl)[C@H](C)CO

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.2190332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  15  6
11  13  5
14  20  6
17  18  8
17  22  8
18  24  8
22  26  8
24  27  8
25  28  8
25  29  8
26  27  8
28  31  8
29  32  8
31  33  8
32  33  8
34  35  8
34  36  8
35  37  8
36  38  8
9  37  8
9  38  8

$$$$