60196435
  -OEChem-05102414452D

 51 54  0     1  0  0  0  0  0999 V2000
    5.1991    2.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840   -1.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    1.7303    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8352   -2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6268    0.4579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6769    0.7644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9024    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -0.0303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7257    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    2.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    1.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -1.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -1.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -2.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422    3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9812   -1.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6964   -0.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1893   -0.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  6 24  2  0  0  0  0
  7 28  2  0  0  0  0
  8 29  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 28  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  6  0  0  0
 13 15  1  0  0  0  0
 13 32  1  6  0  0  0
 14 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  6  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYyzoNQBACIAi3S2ACCCAAlIgAgiAEObMkeZjLE9ZufMShnxhnc6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10S,12S)-11-acetyl-8-(carbamoyloxymethyl)-4-formyl-6-methoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10S,12S)-11-acetyl-8-(carbamoyloxymethyl)-4-formyl-6-methoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>)-11-acetyl-8-(carbamoyloxymethyl)-4-formyl-6-methoxy-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-9-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10S,12S)-11-acetyl-8-(carbamoyloxymethyl)-4-formyl-6-methoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10S,12S)-8-(aminocarbonyloxymethyl)-11-ethanoyl-4-methanoyl-6-methoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10S,12S)-11-acetyl-8-(carbamoyloxymethyl)-4-formyl-6-methoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O8/c1-9(24)22-14-6-21-13-4-11(7-23)5-15(27-3)16(13)12(8-28-18(20)26)19(30-21,17(14)22)29-10(2)25/h4-5,7,12,14,17H,6,8H2,1-3H3,(H2,20,26)/t12-,14-,17-,19-,22?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BUZDGGFWWPZBIN-MSIWLMLLSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
419.13286464

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
419.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1[C@@H]2[C@H]1[C@@]3([C@H](C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.13286464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
12  31  6
13  32  6
16  20  6
17  18  8
17  21  8
18  22  8
14  2  6
21  25  8
22  26  8
25  26  8

$$$$