59946864
  -OEChem-04232418442D

 49 52  0     1  0  0  0  0  0999 V2000
    4.2015    2.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -1.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018   -0.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6574    2.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080   -2.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -0.4165    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9381    1.8539    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8377   -2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    0.0223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6292    0.5815    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6793    0.8880    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9049    1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510    0.0934    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4160    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    3.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467   -2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0877   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    2.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    1.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -0.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -1.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -0.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220   -1.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    3.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -1.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -1.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -0.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280    1.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8687    3.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1256    3.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9836   -1.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989   -0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917    0.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0457    3.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -3.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -2.4742    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 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 47  1  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 25  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  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 23  2  0  0  0  0
 20 22  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 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59946864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYyzoNQBgCIAiRCWACCCAAhIgAgiAAObIkediLE8ZudcChnwBnY+Afw0PMOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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 (6,9-dimethoxy-11-methyl-4-methylol-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/C17H23N3O6/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/h4-5,10,12,15,21H,6-8H2,1-3H3,(H2,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
OWGCPURJGBKXED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
365.15868546

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

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

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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.15868546

> <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  23  8
12  2  3
20  22  8
22  23  8
10  7  3

$$$$