71542576
  -OEChem-04262401342D

 87 88  0     1  0  0  0  0  0999 V2000
    8.0833   -3.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0177   -0.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421   -2.1742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3080   -1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741   -2.4154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6350   -1.4671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6350   -1.4671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9846   -3.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0632   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4279   -1.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9292   -1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -0.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -0.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -1.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -1.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369    1.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963   -1.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 27  1  0  0  0  0
 16  2  1  1  0  0  0
  2 60  1  0  0  0  0
 24  3  1  6  0  0  0
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 28  4  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71542576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADRzhgAYCCALABgDICqVSWACAAAAgAgAICIGIAEkLFBIAoSANUAAE1ACbocOYyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-ethynoxyethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-ethynoxyethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(4<I>E</I>,6<I>Z</I>,8<I>S</I>,9<I>S</I>,10<I>E</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,16<I>R</I>)-19-(2-ethynoxyethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

> <PUBCHEM_IUPAC_NAME>
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-ethynoxyethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-ethynoxyethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(2-ethynoxyethylamino)-13-hydroxy-3,20,22-triketo-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H43N3O9/c1-8-43-13-12-34-27-22-14-18(2)15-26(42-7)28(37)20(4)16-21(5)30(44-32(33)40)25(41-6)11-9-10-19(3)31(39)35-23(29(22)38)17-24(27)36/h1,9-11,16-18,20,25-26,28,30,34,37H,12-15H2,2-7H3,(H2,33,40)(H,35,39)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YBLMMHDXPMSBSY-LMZWQJSESA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
613.29992996

> <PUBCHEM_MOLECULAR_FORMULA>
C32H43N3O9

> <PUBCHEM_MOLECULAR_WEIGHT>
613.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCOC#C)C)OC)OC(=O)N)C)C)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCOC#C)/C)OC)OC(=O)N)\C)C)O)OC

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
613.29992996

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
13  1  6
15  19  5
17  22  5
16  2  5
24  3  6
28  4  6

$$$$