10069063
  -OEChem-05072422472D

 48 51  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
    6.7214   -2.3940    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  2  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  2  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
    7.9265    0.7121    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
    7.5601   -1.8494    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
    8.5695    1.5317    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
    8.0741   -1.1029    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 10  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  6  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 28  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  6  0  0  0
 12 14  1  0  0  0  0
 12 30  1  6  0  0  0
 13 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  6  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10069063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAEAAAADSzhmAYyzoMQBACIAizS2ACCCAAlIgAgiAEObMgeZjbE9ZuVMShm5hnY6Yf+2fOewAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl (8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-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>
(8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-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 (8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>)-8-formyl-6,9-dimethoxy-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 (8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-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 (8R,9S,10S,12S)-8-methanoyl-6,9-dimethoxy-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>
(8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-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/C18H20N2O8/c1-24-13-6-9(16(22)25-2)5-11-14(13)10(8-21)18(27-4)15-12(7-19(11)28-18)20(15)17(23)26-3/h5-6,8,10,12,15H,7H2,1-4H3/t10-,12-,15-,18-,20?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NGLWMZHJMSQSEX-GHGGPPPMSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
392.12196560

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC2=C1[C@@H]([C@]3([C@@H]4[C@@H](N4C(=O)OC)CN2O3)OC)C=O)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.12196560

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  29  6
12  30  6
15  19  6
16  17  8
16  20  8
17  21  8
13  2  6
20  24  8
21  23  8
23  24  8

$$$$