70527993
  -OEChem-05092410522D

 44 46  0     0  0  0  0  0  0999 V2000
    6.7133    4.4029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    7.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    5.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    5.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    3.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    5.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    5.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    6.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    6.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    7.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    8.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    3.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    3.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    4.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894    5.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    2.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    2.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    2.7067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    0.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    1.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    3.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    5.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    6.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    9.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    4.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 43  1  0  0  0  0
  4 24  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70527993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACxAAAAHgAQCAAADAzBmAQwyIPAAgCIAqTWSACCAAAlAgAIiIEIZMgIZD7I1NGUYYhksADI2ceY2eOeCAACAAQCAAAQAAQACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-oxo-8-(1-piperazinyl)-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylidene-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-8-piperazino-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O3.ClH/c21-16-12-3-4-14(19-8-5-18-6-9-19)11-2-1-7-20(15(11)12)10-13(16)17(22)23;/h3-4,10,18H,1-2,5-9H2,(H,22,23);1H

> <PUBCHEM_IUPAC_INCHIKEY>
LEBIPNNOQMHPSD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
349.1193192

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
349.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C=CC3=C2N(C1)C=C(C3=O)C(=O)O)N4CCNCC4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C=CC3=C2N(C1)C=C(C3=O)C(=O)O)N4CCNCC4.Cl

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.1193192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  8
16  20  8
16  22  8
19  20  8
21  23  8
22  23  8
6  21  8
6  9  8
8  11  8
8  9  8
9  16  8

$$$$