14854591
  -OEChem-04242410582D

 48 51  0     1  0  0  0  0  0999 V2000
    3.9890    2.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -1.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5134    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    1.7303    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6252   -2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -0.1013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4167    0.4579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4668    0.7644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6924    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385   -0.0303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5156    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8303    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    2.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    1.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714    2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -1.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576   -3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414   -1.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -2.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041   -1.4074    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
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 26  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  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 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14854591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYyzoLQBACIAizS2ACCCAAlIgAgiIEObMkeZjLE9ZufOyjn0Bnc6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O8/c1-8(23)27-14-4-10(6-22)3-13-15(14)11(7-26-17(19)25)18(28-9(2)24)16-12(20-16)5-21(13)29-18/h3-4,6,11-12,16,20H,5,7H2,1-2H3,(H2,19,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ILGNFLLZTLXTCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
405.11721457

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
405.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4)CN2O3)OC(=O)C)COC(=O)N)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4)CN2O3)OC(=O)C)COC(=O)N)C=O

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.11721457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
13  15  3
16  19  3
17  18  8
17  20  8
18  21  8
14  2  3
20  23  8
21  24  8
23  24  8
12  9  3

$$$$