53483436
  -OEChem-04242414262D

 38 41  0     1  0  0  0  0  0999 V2000
    4.0863    2.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7791   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    1.7303    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7224   -2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5140    0.4579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5641    0.7644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7896    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -0.0303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6129    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8975    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9275    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -0.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -1.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    1.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978   -0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549   -3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2424   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  1  1  0  0  0
  2 32  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
 10  7  1  1  0  0  0
 11  7  1  1  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  1  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53483436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYwzoLQBgCIAixS2ACCAAAlIgAgiIEObMkKZjLC1ZOccQhn0BnY2Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(8<I>S</I>,9<I>R</I>,10<I>S</I>,12<I>S</I>)-4-formyl-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-trien-8-yl]methyl carbamate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3O6/c15-13(20)22-5-7-11-9(1-6(4-18)2-10(11)19)17-3-8-12(16-8)14(7,21)23-17/h1-2,4,7-8,12,16,19,21H,3,5H2,(H2,15,20)/t7-,8+,12+,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XVPSPMLUMQEEIU-NQRKBOHVSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
321.09608521

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
321.28

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]2[C@H](N2)[C@]3([C@@H](C4=C(N1O3)C=C(C=C4O)C=O)COC(=O)N)O

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.09608521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
14  17  5
15  16  8
15  18  8
16  19  8
18  20  8
19  21  8
12  2  5
20  21  8
10  7  5
11  7  5

$$$$