11338803
  -OEChem-05072404232D

 48 51  0     1  0  0  0  0  0999 V2000
    5.7583    2.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -0.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -1.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4511   -1.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -2.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6586   -0.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2141    2.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8639    3.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6647   -3.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -0.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    1.5532    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.3944   -3.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -0.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1860    0.2808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2360    0.5873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4616    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077   -0.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2849    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9265    1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601   -1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3111    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5695    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5995    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9728    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8404    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    0.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    1.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    1.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741   -0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -1.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156   -0.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    2.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848    0.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2698   -0.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -2.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -2.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4269   -3.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3238    3.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288    3.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3571    3.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  6  0  0  0
  2 37  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 27  1  0  0  0  0
  7 29  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 28  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  6  0  0  0
 14 16  1  0  0  0  0
 14 31  1  6  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  6  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  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>
11338803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYyzoNQBgCIAiTSWACCAAAlIgAgiAEObMkKZjLC9ZuccQhnxhnY+Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl (8R,9S,10S,12S)-8-(carbamoyloxymethyl)-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10S,12S)-8-(carbamoyloxymethyl)-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl (8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>)-8-(carbamoyloxymethyl)-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl (8R,9S,10S,12S)-8-(carbamoyloxymethyl)-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl (8R,9S,10S,12S)-8-(aminocarbonyloxymethyl)-6,9-bis(oxidanyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10S,12S)-8-(carbamoyloxymethyl)-6,9-dihydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O9/c1-26-14(22)7-3-9-12(11(21)4-7)8(6-28-15(18)23)17(25)13-10(5-19(9)29-17)20(13)16(24)27-2/h3-4,8,10,13,21,25H,5-6H2,1-2H3,(H2,18,23)/t8-,10-,13-,17-,20?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RSQDRHOIODHQQT-DJRXELOMSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
409.11212919

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O9

> <PUBCHEM_MOLECULAR_WEIGHT>
409.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC2=C(C(C3(C4C(N4C(=O)OC)CN2O3)O)COC(=O)N)C(=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC2=C([C@@H]([C@]3([C@@H]4[C@@H](N4C(=O)OC)CN2O3)O)COC(=O)N)C(=C1)O

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.11212919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  30  6
14  31  6
17  21  6
18  19  8
18  22  8
19  23  8
15  2  6
22  25  8
23  24  8
24  25  8

$$$$