16760016
  -OEChem-04242418412D

 46 50  0     1  0  0  0  0  0999 V2000
    7.6789    0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.7245    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    4.9022    1.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -0.4239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2620    0.5488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3369    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.4239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1101   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    2.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -1.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    0.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -0.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059   -1.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -1.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680   -0.6437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -1.7883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -2.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -0.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -1.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    2.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.8753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    3.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -2.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622   -2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -1.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  6  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  1  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
16760016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWLAAAA8QIAAAAAAAFgBAAAAHgAQAAAADyjhmAYywIPAAACIAixSwACCAAAhAgAIiAEIZMgIIDLA0ZGEIAhgkADIyUcYicCfgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,11<I>S</I>,12<I>E</I>,14<I>R</I>,17<I>R</I>)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.0<SUP>1,9</SUP>.0<SUP>2,7</SUP>.0<SUP>14,17</SUP>]octadeca-2,4,6,9-tetraene-10-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
(1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3-/t14-,18+,20+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZEMNDQUOMWGCAZ-GHWIUQFXSA-O

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
307.181038361

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N2O+

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C1C[N+]2(CCC34C2CC1C(=C3NC5=CC=CC=C45)C=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C\1/C[N@+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C=O)C

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.181038361

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  16  8
12  17  8
16  20  8
17  21  8
2  15  6
20  22  8
21  22  8
4  24  6
5  12  5
9  31  5

$$$$