15051733
  -OEChem-05112407562D

 44 47  0     1  0  0  0  0  0999 V2000
    2.8290   -1.3691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    2.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -1.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9309   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4864    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -0.5401    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.7672    1.7303    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.6667   -2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.1013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4583    0.4579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5083    0.7644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7339    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800   -0.0303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5572    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1988    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -2.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5833    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2451    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7757   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4981    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289    2.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    1.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3464   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879   -0.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -1.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -2.5449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129    2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8571    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421   -0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737    3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992   -3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 26  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  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
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 40  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPABAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgQUSAAADSzhmAayzoJQBgKIAixS2HCCAAAlIgAgiAEObMkKZjLC1ZOccQhnwBnY2Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-formyl-6,9-dihydroxy-11-methylsulfonyl-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 (4-formyl-6,9-dihydroxy-11-methylsulfonyl-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>
(4-formyl-6,9-dihydroxy-11-methylsulfonyl-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>
(4-formyl-6,9-dihydroxy-11-methylsulfonyl-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>
[4-methanoyl-11-methylsulfonyl-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 (4-formyl-6,9-dihydroxy-11-mesyl-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/C15H17N3O8S/c1-27(23,24)18-10-4-17-9-2-7(5-19)3-11(20)12(9)8(6-25-14(16)21)15(22,26-17)13(10)18/h2-3,5,8,10,13,20,22H,4,6H2,1H3,(H2,16,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DMAPYKPXYNEFRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
399.07363568

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N3O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C=O)N(C2)O3)COC(=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C=O)N(C2)O3)COC(=O)N)O

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.07363568

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  10  3
14  16  3
17  20  3
18  19  8
18  22  8
19  23  8
22  25  8
23  24  8
24  25  8
15  3  3

$$$$