159646
  -OEChem-05072416152D

 32 36  0     0  0  0  0  0  0999 V2000
    3.4519   -2.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -0.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    1.8725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4178    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    3.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    2.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057    2.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    3.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488    1.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    1.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   -0.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -1.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    0.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -3.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -3.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    0.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  2  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
159646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAFix/AAAHgAACAAADAzBngc8zvMMFgCgAzRnRACCiCAxICAA2CAuzJgdJuLGsZukcCpkwBHO+Aew0PMOoEADAAASQABAgAYAACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dioxa-12-azoniapentacyclo[10.6.1.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>15,19</SUP>]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol

> <PUBCHEM_IUPAC_NAME>
5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
DFQOXFIPAAMFAU-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
266.08171824

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12NO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
266.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4

> <PUBCHEM_CACTVS_TPSA>
42.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.08171824

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  11  8
10  15  8
11  12  8
11  16  8
13  17  8
14  17  8
15  18  8
16  19  8
18  19  8
4  12  8
4  5  8
5  8  8
5  9  8
8  13  8
9  10  8
9  14  8

$$$$