60184666
  -OEChem-05112410512D

 65 68  0     1  0  0  0  0  0999 V2000
   18.4065    0.0992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1022   -1.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7032   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0859    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9462   -0.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7032    0.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0744    0.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    0.0583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9961   -0.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1022    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -0.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7032   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7032    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3206    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4103    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4103   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2103    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2103   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9424    0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8065    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6744    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026    1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5385    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6667    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5347    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    0.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -1.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5068    1.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    1.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871    0.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853   -0.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -1.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663   -1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -2.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -1.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -1.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934    1.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    2.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7477    1.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2971    1.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -2.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2971   -2.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7461   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -0.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0720    1.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6768   -0.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2645    1.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6643    2.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0704    1.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  2  0  0  0  0
  6 29  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  8 51  1  0  0  0  0
  9 24  1  0  0  0  0
  9 29  1  0  0  0  0
  9 58  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  1  0  0  0
 11 15  1  0  0  0  0
 11 37  1  6  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  1  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  2  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60184666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAWAAABQAAAHgIQAAAADD7hmCYyxoPABACIAiVSUACCCAAlJwAIiIEObsgPJjbFt5uHOWjm9hHa6Ye8yKCOAEAAYAAIAAAAgADAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-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)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-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>)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-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)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-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)-5-methyl-6-oxidanylidene-2-[2-oxidanylidene-2-(propylamino)ethyl]-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)-6-keto-2-[2-keto-2-(propylamino)ethyl]-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/C26H30ClN3O5/c1-3-11-28-24(31)14-19-8-9-21-23(35-19)15-34-22-10-7-18(13-20(22)26(33)30(21)2)29-25(32)16-5-4-6-17(27)12-16/h4-7,10,12-13,19,21,23H,3,8-9,11,14-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,21+,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YGUFTQFNTCYJBX-UNWVZKJWSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
499.1873988

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
500.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)CC1CCC2C(O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)C(=O)N2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)C(=O)N2C

> <PUBCHEM_CACTVS_TPSA>
97

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.1873988

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  36  5
11  37  6
14  16  5
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8

$$$$