70680018
  -OEChem-05072417172D

 53 56  0     1  0  0  0  0  0999 V2000
    9.6303    4.2463    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.3099    3.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582    8.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    7.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    2.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    1.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    4.3245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2088    2.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    1.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    4.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    2.7553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2988    2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168    3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    5.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    5.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    6.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    5.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    7.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109    5.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    6.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    8.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656    3.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    4.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    3.6813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    0.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    0.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421    2.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    5.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207    5.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    0.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018    0.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748    1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    2.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    1.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6205    3.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    4.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748    7.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    5.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    8.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    8.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 18  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  6  0  0  0
 13 16  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
70680018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
811

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWJAAAAwQIAAAAAAAEiBAAAAHgAYAAAADCzBmAczDoPABACoAiRCdACCCAEgIAAfiAAOjIidZiKE+Ru0MCps1zOOqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-11-amino-12-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-8-methyl-2,4,6,10-tetraza-12-azoniatricyclo[7.4.0.02,6]trideca-8,11-diene-3,5-dione;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-11-amino-12-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-8-methyl-2,4,6,10-tetraza-12-azoniatricyclo[7.4.0.02,6]trideca-8,11-diene-3,5-dione;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-11-amino-12-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-8-methyl-2,4,6,10-tetraza-12-azoniatricyclo[7.4.0.0<SUP>2,6</SUP>]trideca-8,11-diene-3,5-dione;chloride

> <PUBCHEM_IUPAC_NAME>
(1S)-11-amino-12-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-8-methyl-2,4,6,10-tetraza-12-azoniatricyclo[7.4.0.02,6]trideca-8,11-diene-3,5-dione;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-11-azanyl-12-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-8-methyl-2,4,6,10-tetraza-12-azoniatricyclo[7.4.0.02,6]trideca-8,11-diene-3,5-dione;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-11-amino-4-ethyl-8-methyl-12-piperonyl-2,4,6,10-tetraza-12-azoniatricyclo[7.4.0.02,6]trideca-8,11-diene-3,5-quinone;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N6O4.ClH/c1-3-23-18(26)24-7-11(2)16-13(25(24)19(23)27)9-22(17(20)21-16)8-12-4-5-14-15(6-12)29-10-28-14;/h4-6,13H,3,7-10H2,1-2H3,(H2,20,21);1H/t13-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
GWCUKFVDKVUTLJ-ZOWNYOTGSA-N

> <PUBCHEM_EXACT_MASS>
434.1469309

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23ClN6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
434.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)N2CC(=C3C(N2C1=O)C[N+](=C(N3)N)CC4=CC5=C(C=C4)OCO5)C.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)N2CC(=C3[C@@H](N2C1=O)C[N+](=C(N3)N)CC4=CC5=C(C=C4)OCO5)C.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.1469309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  19  8
12  31  6
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  17  8
6  7  8
7  19  8

$$$$