56832485
  -OEChem-05112422032D

 77 80  0     1  0  0  0  0  0999 V2000
    2.0000    3.2979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8612    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161   -1.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9743    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225    5.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6325   -1.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    3.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9758   -3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    3.5605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848   -3.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012   -3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0355   -4.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438    3.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2445   -5.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0916    3.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4743    2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8415   -2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    4.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0916    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981   -0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3196   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9743    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    4.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    4.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    2.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021   -3.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -3.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -4.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5207   -3.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330   -3.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358    3.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -4.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873   -5.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3239   -5.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261   -4.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9134   -5.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -5.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063    3.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725    3.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446    4.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1643    1.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877    4.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    5.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5477    4.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062   -1.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0819    3.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    3.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4373    1.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2843    0.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    1.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951   -0.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8378    0.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424   -0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131    2.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515    2.0613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109    2.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2843    3.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    2.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    5.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    2.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    4.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  2  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  5 73  1  0  0  0  0
  6 33  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  1  0  0  0  0
  8 26  1  0  0  0  0
  8 61  1  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 40  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  6  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 19  1  1  0  0  0
 16 46  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 27  1  0  0  0  0
 20 29  1  1  0  0  0
 20 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 31  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 67  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  2  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 34  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 74  1  0  0  0  0
 36 38  2  0  0  0  0
 36 75  1  0  0  0  0
 37 39  2  0  0  0  0
 37 76  1  0  0  0  0
 38 39  1  0  0  0  0
 38 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56832485

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
845

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAWAAABQAAAHgIQCAAADT7hmCYyxoPABgCIAiVSUACCCAAlJwAIiAEObsgONjbFt5uHeWjm9hHY6Ye8yCCOBEAAQAAIAAAIgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N-[[(2R,3R)-8-(cyclohexanecarbonylamino)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-[[(2R,3R)-8-[[cyclohexyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-<I>N</I>-[[(2<I>R</I>,3<I>R</I>)-8-(cyclohexanecarbonylamino)-5-[(2<I>R</I>)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-2-yl]methyl]-<I>N</I>-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-N-[[(2R,3R)-8-(cyclohexanecarbonylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N-[[(2R,3R)-8-(cyclohexylcarbonylamino)-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-N-[[(2R,3R)-8-(cyclohexanecarbonylamino)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H38ClN3O5/c1-19-16-34(20(2)18-35)30(38)25-15-24(32-28(36)21-7-5-4-6-8-21)13-14-26(25)39-27(19)17-33(3)29(37)22-9-11-23(31)12-10-22/h9-15,19-21,27,35H,4-8,16-18H2,1-3H3,(H,32,36)/t19-,20-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KOSHVSUTRJPFSQ-DVHCVUMVSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
555.2499990

> <PUBCHEM_MOLECULAR_FORMULA>
C30H38ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
556.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)OC1CN(C)C(=O)C4=CC=C(C=C4)Cl)C(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO

> <PUBCHEM_CACTVS_TPSA>
99.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
555.2499990

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
11  22  6
16  19  5
20  29  5
24  25  8
24  28  8
25  30  8
26  28  8
26  31  8
30  31  8
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8

$$$$