60187586
  -OEChem-05102410082D

 72 76  0     1  0  0  0  0  0999 V2000
   18.4103    0.0992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1060   -1.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7071   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9501   -0.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7071    0.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0783    0.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0000   -0.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1060    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -0.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2000    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7071    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4142    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2142   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9462    0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8103    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6783    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6706    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60187586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
852

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAWAAABQAAAHgIQAAAADD7hmCYyxoPABACIAiVSUACCCAAlJwAIiIEObsgPJjbFt5uHOWjm9hHa6Ye8yKCOAEAAYAAIAAAAgADAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,4aS,12aS)-2-[2-(cyclohexylamino)-2-oxo-ethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chloro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,4aS,12aS)-2-[2-(cyclohexylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chlorobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,4<I>a</I><I>S</I>,12<I>a</I><I>S</I>)-2-[2-(cyclohexylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4<I>a</I>,12,12<I>a</I>-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chlorobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,4aS,12aS)-2-[2-(cyclohexylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chlorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,4aS,12aS)-2-[2-(cyclohexylamino)-2-oxidanylidene-ethyl]-5-methyl-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chloranyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,4aS,12aS)-2-[2-(cyclohexylamino)-2-keto-ethyl]-6-keto-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chloro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H34ClN3O5/c1-33-24-12-11-22(16-27(34)31-20-8-3-2-4-9-20)38-26(24)17-37-25-13-10-21(15-23(25)29(33)36)32-28(35)18-6-5-7-19(30)14-18/h5-7,10,13-15,20,22,24,26H,2-4,8-9,11-12,16-17H2,1H3,(H,31,34)(H,32,35)/t22-,24+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CATJTZQKHBMATR-KTIWRFAQSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
539.2186989

> <PUBCHEM_MOLECULAR_FORMULA>
C29H34ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
540.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CCC(OC2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)NC5CCCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)NC5CCCCC5

> <PUBCHEM_CACTVS_TPSA>
97

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
539.2186989

> <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  39  5
11  40  6
13  16  5
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8

$$$$