10386674
  -OEChem-04192422222D

 50 53  0     1  0  0  0  0  0999 V2000
    5.5458    2.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647   -0.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386   -1.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -2.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4461   -0.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6514    3.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4522   -3.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -0.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    1.5532    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.3467   -1.4765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0016    2.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1819   -3.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9735    0.2808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0236    0.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2491    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -0.2074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0724    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7140    1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476   -1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0986    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3570    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718   -1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7603    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0133    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4319   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752   -1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    1.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    1.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -1.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281    2.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -1.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102   -1.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102   -0.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3723    0.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3279   -1.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0431   -0.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5360   -0.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899    3.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    2.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2144   -3.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7 28  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 27  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 28  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  6  0  0  0
 14 16  1  0  0  0  0
 14 31  1  6  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 17 34  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
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10386674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYzzoNQBACIAiVSWACCCAAlIgAgiAEObMmeZjLE9ZudMShnxhvY6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9R,10S,12S)-4,11-dicarbamoyl-6,9-dimethoxy-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)-4,11-dicarbamoyl-6,9-dimethoxy-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>)-4,11-dicarbamoyl-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-trien-8-yl]methyl carbamate

> <PUBCHEM_IUPAC_NAME>
[(8S,9R,10S,12S)-4,11-dicarbamoyl-6,9-dimethoxy-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)-4,11-diaminocarbonyl-6,9-dimethoxy-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)-4,11-dicarbamoyl-6,9-dimethoxy-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/C17H21N5O7/c1-26-11-4-7(14(18)23)3-9-12(11)8(6-28-16(20)25)17(27-2)13-10(5-21(9)29-17)22(13)15(19)24/h3-4,8,10,13H,5-6H2,1-2H3,(H2,18,23)(H2,19,24)(H2,20,25)/t8-,10+,13+,17-,22?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IHEBNJCBQUWNHC-BLLRIWPHSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
407.14409803

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N5O7

> <PUBCHEM_MOLECULAR_WEIGHT>
407.4

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

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

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.14409803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  30  6
14  31  6
17  21  5
18  19  8
18  22  8
19  23  8
15  2  5
22  25  8
23  26  8
25  26  8

$$$$