22972244
  -OEChem-05142408522D

 47 50  0     1  0  0  0  0  0999 V2000
    4.2015    2.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6574    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -0.5401    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9381    1.7303    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8377   -2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.1013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6292    0.4579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6793    0.7644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9049    1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -0.0303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4160    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    0.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    2.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    1.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -1.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -0.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9836   -1.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989   -0.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917   -0.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -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
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 24  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22972244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYyzoNQBACIAixS2ACCCAAlIgAgiAEObMkeZjLE9ZudMShnwBnY6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-formyl-6,9-dimethoxy-11-methyl-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-dimethoxy-11-methyl-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-dimethoxy-11-methyl-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-dimethoxy-11-methyl-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-6,9-dimethoxy-11-methyl-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-dimethoxy-11-methyl-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/C17H21N3O6/c1-19-12-6-20-11-4-9(7-21)5-13(23-2)14(11)10(8-25-16(18)22)17(24-3,26-20)15(12)19/h4-5,7,10,12,15H,6,8H2,1-3H3,(H2,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
CCYFHLBJFMWGOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
363.14303540

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.14303540

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  13  3
14  18  3
16  17  8
16  19  8
17  20  8
19  22  8
12  2  3
20  23  8
22  23  8
10  7  3

$$$$