51581686
  -OEChem-04192420162D

 43 45  0     0  0  0  0  0  0999 V2000
    6.2619   -1.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    1.1639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2209    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8815    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6967    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493    0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4410    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0308    0.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4078    1.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502    1.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3691    2.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215    1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    2.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    0.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9634    0.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108    1.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8551    2.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025    3.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0270    3.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -0.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  CHG  2   2   1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
51581686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAEABAAAAHgAQAAAADAjBkAQywIPAAACoAyVyVACCAAAhAgAIiIC4ZNgIYCLAkbGUIAhgkADIyQcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl-[4-[(2-oxoindol-1-ium-3-yl)amino]phenyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
diethyl-[4-[(2-oxo-3-indol-1-iumyl)amino]phenyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl-[4-[(2-oxoindol-1-ium-3-yl)amino]phenyl]azanium

> <PUBCHEM_IUPAC_NAME>
diethyl-[4-[(2-oxoindol-1-ium-3-yl)amino]phenyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl-[4-[(2-oxidanylideneindol-1-ium-3-yl)amino]phenyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[4-[(2-ketoindol-1-ium-3-yl)amino]phenyl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O/c1-3-21(4-2)14-11-9-13(10-12-14)19-17-15-7-5-6-8-16(15)20-18(17)22/h5-12H,3-4H2,1-2H3,(H,19,20,22)/p+2

> <PUBCHEM_IUPAC_INCHIKEY>
UCLYYKBUUUEVLT-UHFFFAOYSA-P

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
295.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O+2

> <PUBCHEM_MOLECULAR_WEIGHT>
295.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH+](CC)C1=CC=C(C=C1)NC2=C3C=CC=CC3=[NH+]C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH+](CC)C1=CC=C(C=C1)NC2=C3C=CC=CC3=[NH+]C2=O

> <PUBCHEM_CACTVS_TPSA>
47.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.168462302

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
12  13  8
12  14  8
16  17  8
16  19  8
17  20  8
19  21  8
20  22  8
21  22  8
7  8  8
7  9  8
8  13  8
9  14  8

$$$$