145706182
  -OEChem-04292400312D

 46 48  0     1  0  0  0  0  0999 V2000
    2.9190    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    6.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    8.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    3.8385    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7862    5.8657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2710    6.7879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8117    5.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    5.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    7.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    6.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311    7.7239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1362    5.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969    4.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    3.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258    3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    7.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636    5.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    5.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    5.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    6.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    8.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    7.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645    6.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275    7.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    8.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    4.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    5.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    3.2291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552    3.0571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    3.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097    8.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    2.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    3.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.7783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 10 26  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
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
145706182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAEAAAAAAAAAAAAAAAASAAAAAwYAAABYAAAEixAAAAHgAACAAADhThmAYyBoMABgCAAiBCAACCCAAgIAAIiAAOjIgNNiKEsRuGeCrlwBGKqAew8P4PoAABAAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
(1R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0<SUP>1,12</SUP>.0<SUP>6,17</SUP>]heptadeca-6(17),7,9-trien-14-ol;hydrobromide

> <PUBCHEM_IUPAC_NAME>
(1R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-4,12,14,19H,5-10H2,1-2H3;1H/t12?,14?,17-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ICGKMCUNORDOLD-LWCJAABMSA-N

> <PUBCHEM_EXACT_MASS>
369.09396

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24BrNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
370.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23CCC(CC2OC4=C(C=CC(=C34)C1)OC)O.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@@]23CCC(CC2OC4=C(C=CC(=C34)C1)OC)O.Br

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.09396

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  18  8
16  19  8
18  20  8
19  20  8
13  3  3
6  10  6
7  11  3
9  14  8
9  16  8

$$$$
