60159137
  -OEChem-04192402372D

 61 64  0     1  0  0  0  0  0999 V2000
   15.9072    1.7324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022   -1.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7032   -1.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0859    1.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9462   -0.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7032    0.9138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -1.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0744    0.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3878    1.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    0.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9961   -0.7933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1022    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -0.8141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7032   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7032    0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3206    1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4103    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4103   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043   -1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2103    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2103   -0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9424    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8065    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7216    0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8845    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    1.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -1.6369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5068    1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    1.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9871    0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    0.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   -1.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663   -1.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -2.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -1.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -1.7909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8934    2.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7477    1.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2971    1.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2971   -1.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7461   -1.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -0.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -1.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0720    1.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6921   -1.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8528   -0.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1345    2.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  2  0  0  0  0
  6 30  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  8 49  1  0  0  0  0
  9 25  1  0  0  0  0
  9 30  1  0  0  0  0
  9 56  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  1  0  0  0
 12 16  1  0  0  0  0
 12 35  1  6  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  1  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAWAAABwAAAHgQQAAAADDzh2ga+x5PIFAisAjV3VACC+KB1KjhI2I0ubMgPJj7E9ZuHOejm9hHa6ce8yKCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <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]thiazole-5-carboxamide

> <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]-5-thiazolecarboxamide

> <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]-1,3-thiazole-5-carboxamide

> <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]-1,3-thiazole-5-carboxamide

> <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]-1,3-thiazole-5-carboxamide

> <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]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N4O5S/c1-3-8-25-21(28)10-15-5-6-17-19(32-15)12-31-18-7-4-14(9-16(18)23(30)27(17)2)26-22(29)20-11-24-13-33-20/h4,7,9,11,13,15,17,19H,3,5-6,8,10,12H2,1-2H3,(H,25,28)(H,26,29)/t15-,17+,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LZNBJJJUMJRKJW-HHXXYDBFSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
472.17804118

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)CC1CCC2C(O1)COC3=C(C=C(C=C3)NC(=O)C4=CN=CS4)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=CN=CS4)C(=O)N2C

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.17804118

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  31  8
1  33  8
10  32  8
10  33  8
11  34  5
12  35  6
15  17  5
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
31  32  8

$$$$