10926902
  -OEChem-05052421192D

 47 50  0     1  0  0  0  0  0999 V2000
    5.7583    1.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -2.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -3.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6586   -1.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2141    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8639    3.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -1.3606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    0.9098    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0150   -0.9218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1860   -0.3626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2360   -0.0561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4616    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9265    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5695    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3111   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5995    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9728    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6444   -1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8404    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -1.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    0.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    1.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    0.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401   -2.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125   -2.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    2.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2459   -2.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228   -2.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228   -1.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848    0.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -2.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -3.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -3.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5404   -2.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2556   -1.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -0.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3238    2.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288    3.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3571    3.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  1  1  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  1  0  0  0  0
  6 27  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  6  0  0  0
 11 13  1  0  0  0  0
 11 29  1  6  0  0  0
 12 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  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 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10926902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAEAAAADCzBmAYyzoMQBACIAiTSWACCCAAlIgAgiAEObMgeZjLE9ZuVMShmxhnY6Yf+2POOQAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl (9R,10S,12S)-6,9-dimethoxy-8-methylene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(9R,10S,12S)-6,9-dimethoxy-8-methylene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl (9<I>R</I>,10<I>S</I>,12<I>S</I>)-6,9-dimethoxy-8-methylidene-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl (9R,10S,12S)-6,9-dimethoxy-8-methylidene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl (9R,10S,12S)-6,9-dimethoxy-8-methylidene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9R,10S,12S)-6,9-dimethoxy-8-methylene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O7/c1-9-14-11(6-10(16(21)24-3)7-13(14)23-2)19-8-12-15(18(9,26-5)27-19)20(12)17(22)25-4/h6-7,12,15H,1,8H2,2-5H3/t12-,15-,18+,20?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ORPAFHZGSIDMBT-ROCQACKNSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
376.12705098

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC2=C1C(=C)C3(C4C(N4C(=O)OC)CN2O3)OC)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC2=C1C(=C)[C@@]3([C@@H]4[C@@H](N4C(=O)OC)CN2O3)OC)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
86.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.12705098

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  28  6
11  29  6
16  17  8
16  19  8
17  20  8
19  22  8
12  2  5
20  23  8
22  23  8

$$$$