16758865
  -OEChem-05042414222D

 67 71  0     1  0  0  0  0  0999 V2000
    9.1282   -0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    2.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6282   -1.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744    2.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    1.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.4900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1282   -0.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2622    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -1.0447    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2622   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    2.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6282   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138   -2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -3.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971   -3.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    3.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1282   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    4.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    3.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627    0.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427    0.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    1.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -1.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2598    2.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    1.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    2.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    0.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    0.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -2.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188   -2.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318   -3.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376   -3.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    3.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441   -4.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5912   -2.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4382   -2.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6651   -1.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    2.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    4.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    3.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 48  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 35  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 38  1  0  0  0  0
  8 26  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 25  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 34  2  0  0  0  0
 30 54  1  0  0  0  0
 31 34  1  0  0  0  0
 31 55  1  0  0  0  0
 32 36  1  0  0  0  0
 32 56  1  0  0  0  0
 33 37  2  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  2  0  0  0  0
 36 62  1  0  0  0  0
 37 39  1  0  0  0  0
 37 63  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16758865

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIECAAAAAACBQAAAHgAACAAADWzhmAYzCIMABgCIAiXSWAKCAAAgAAAIiAFIBMiLJD6IsRGGcAhu5wKbqUfa/6qOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl (9S)-3-benzyl-9-hydroxy-4-methyl-8,14-dioxo-6-phenyl-13-oxa-3,7-diazatricyclo[8.4.0.02,7]tetradeca-1,4-diene-5,9-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(9S)-9-hydroxy-4-methyl-8,14-dioxo-6-phenyl-3-(phenylmethyl)-13-oxa-3,7-diazatricyclo[8.4.0.02,7]tetradeca-1,4-diene-5,9-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl (9<I>S</I>)-3-benzyl-9-hydroxy-4-methyl-8,14-dioxo-6-phenyl-13-oxa-3,7-diazatricyclo[8.4.0.0<SUP>2,7</SUP>]tetradeca-1,4-diene-5,9-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl (9S)-3-benzyl-9-hydroxy-4-methyl-8,14-dioxo-6-phenyl-13-oxa-3,7-diazatricyclo[8.4.0.02,7]tetradeca-1,4-diene-5,9-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl (9S)-4-methyl-9-oxidanyl-8,14-bis(oxidanylidene)-6-phenyl-3-(phenylmethyl)-13-oxa-3,7-diazatricyclo[8.4.0.02,7]tetradeca-1,4-diene-5,9-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9S)-3-benzyl-9-hydroxy-8,14-diketo-4-methyl-6-phenyl-13-oxa-3,7-diazatricyclo[8.4.0.02,7]tetradeca-1,4-diene-5,9-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H28N2O8/c1-17-21(25(32)37-2)23(19-12-8-5-9-13-19)31-24(30(17)16-18-10-6-4-7-11-18)22-20(14-15-39-26(22)33)29(36,27(31)34)28(35)38-3/h4-13,20,23,36H,14-16H2,1-3H3/t20?,23?,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RYXVEKYULMLWBL-YQSZGZFYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
532.18456586

> <PUBCHEM_MOLECULAR_FORMULA>
C29H28N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
532.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(N2C(=C3C(CCOC3=O)C(C2=O)(C(=O)OC)O)N1CC4=CC=CC=C4)C5=CC=CC=C5)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(N2C(=C3C(CCOC3=O)[C@](C2=O)(C(=O)OC)O)N1CC4=CC=CC=C4)C5=CC=CC=C5)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.18456586

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  1  6
11  15  3
16  23  3
23  28  8
23  29  8
27  32  8
27  33  8
28  30  8
29  31  8
30  34  8
31  34  8
32  36  8
33  37  8
36  39  8
37  39  8

$$$$