15051730
  -OEChem-05042417092D

 34 37  0     1  0  0  0  0  0999 V2000
    3.9890    1.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -0.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -2.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894   -1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    2.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -1.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    1.0040    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.2458   -0.8276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4167   -0.2684    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4668    0.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6924    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385   -0.7566    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5156   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908   -1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8303    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -1.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -0.1607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    1.3128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    0.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049   -1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -1.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -2.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464   -1.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    0.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143   -2.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006   -1.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    2.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYwzoLQAgCIAixSwACCAAAlIgAgiIEObMgKdjLC1ZOUcQhn0BnY2Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,9-dihydroxy-8-(hydroxymethyl)-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-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(hydroxymethyl)-6,9-bis(oxidanyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,9-dihydroxy-8-methylol-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O5/c16-4-6-1-9-11(10(18)2-6)7(5-17)13(19)12-8(14-12)3-15(9)20-13/h1-2,4,7-8,12,14,17-19H,3,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
MJAZCNBUYUDLRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
278.09027155

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
278.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(N2)C3(C(C4=C(N1O3)C=C(C=C4O)C=O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C(N2)C3(C(C4=C(N1O3)C=C(C=C4O)C=O)CO)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.09027155

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12  15  3
13  14  8
13  16  8
14  17  8
16  19  8
17  18  8
18  19  8
10  2  3
8  6  3
9  11  3

$$$$