60193437
  -OEChem-04182418002D

 63 64  0     1  0  0  0  0  0999 V2000
    5.0000   -4.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980   -0.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    3.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0180    2.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.1369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5000   -3.1369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0000   -2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0000   -2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -4.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    4.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -3.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -3.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -1.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -1.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.6929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -4.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -4.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318   -2.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051   -3.0138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831   -2.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -4.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -5.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -5.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -0.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -0.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754    0.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    2.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    3.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538    2.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0996    3.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008    3.9743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    4.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961    5.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 28  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  8 58  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  6  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  2  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADTzhmAYyxoPABACIAiVSUACCCAAlIgAIiAEObMgOJjbEtZuHOWjm9hHY6Ye8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4<I>S</I>,7<I>R</I>,8<I>S</I>)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4S,7R,8S)-5-ethanoyl-8-methoxy-4,7,10-trimethyl-11-oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(4S,7R,8S)-5-acetyl-11-keto-8-methoxy-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-19-18(10-17)22(28)24(5)12-20(29-6)14(2)11-25(16(4)26)15(3)13-30-19/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CNRVBXYBTSVRFK-QEEYODRMSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
419.24202116

> <PUBCHEM_MOLECULAR_FORMULA>
C22H33N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=CC2=C(C=C1)OCC(N(CC(C(CN(C2=O)C)OC)C)C(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
88.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.24202116

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  1  5
12  16  5
20  21  8
20  24  8
21  25  8
24  26  8
25  27  8
26  27  8
9  14  6

$$$$