53382710
  -OEChem-05072412182D

 75 78  0     1  0  0  0  0  0999 V2000
    3.5629   -3.4604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831   -3.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   -0.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2749    4.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -1.4585    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9221   -2.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    1.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -1.9068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8654   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -2.8728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4171   -0.4926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0561   -3.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    3.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4031    2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8812   -0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4108    4.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    3.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396   -3.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    2.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -4.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9992    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523   -4.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -1.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576   -2.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -2.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2506   -3.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461   -3.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945   -3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074   -1.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343   -1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874   -0.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -1.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -1.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    0.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    0.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.6080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -0.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5366    2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331    4.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9319    3.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0028    2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7998    2.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    5.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    5.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809    2.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8821    3.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3825   -3.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2464   -3.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   -2.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -4.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -5.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -4.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3246   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2030    1.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8948    2.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -4.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 36  1  0  0  0  0
 13  2  1  6  0  0  0
  2 31  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  2  0  0  0  0
  6 30  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 32  1  0  0  0  0
  9 71  1  0  0  0  0
 10 24  2  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  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 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 24  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 20 55  1  0  0  0  0
 21 26  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 27  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 25 28  2  0  0  0  0
 25 33  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 34  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
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
 33 70  1  0  0  0  0
 34 35  2  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 37  2  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53382710

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAAABwAAAHgQQAAAADTzl2ga+x5PIFAisAjV3VACC+KB1KjhIyA0ebMgOZjbEtZuXOWjm9hH46Ye+yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4<I>S</I>,7<I>R</I>,8<I>R</I>)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxidanylidene-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H38N4O5S/c1-18-14-31(16-25-28-9-12-37-25)19(2)17-36-23-6-5-21(29-26(32)20-7-10-35-11-8-20)13-22(23)27(33)30(3)15-24(18)34-4/h5-6,9,12-13,18-20,24H,7-8,10-11,14-17H2,1-4H3,(H,29,32)/t18-,19+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AESBZRSUMOJVBN-IMWIBFENSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
530.25629150

> <PUBCHEM_MOLECULAR_FORMULA>
C27H38N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
530.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(CC1OC)C)C)CC4=NC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
530.25629150

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
1  24  8
1  36  8
10  24  8
10  37  8
11  16  5
14  19  5
13  2  6
25  28  8
25  33  8
28  34  8
32  33  8
32  35  8
34  35  8
36  37  8

$$$$