176015
  -OEChem-04232412182D

 45 47  0     0  0  0  0  0  0999 V2000
    3.6916    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    5.3739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.3686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    5.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5229    2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    4.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    4.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    3.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    4.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    5.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    8.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    8.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    9.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    9.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    7.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    6.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    3.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    3.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    4.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    3.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    7.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    9.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    8.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    3.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  1  0  0  0  0
  5 44  1  0  0  0  0
  6 26  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  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
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBEAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACxAAAAHwQACAAADAzF2AyyyYMAAgiIAqTWSACCAAAlCBAAiBUIRMgIZD7o1NGUYYhkoADo2ceY2aOeCAAAgAQCAQAQAAEACAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
7-fluoro-6-(4-methyl-1-piperazinyl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-fluoranyl-6-(4-methylpiperazin-1-yl)-10-oxidanylidene-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-fluoro-10-keto-6-(4-methylpiperazino)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18FN3O3S.ClH/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24;/h8-9H,2-7H2,1H3,(H,23,24);1H

> <PUBCHEM_IUPAC_INCHIKEY>
LPQOADBMXVRBNX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
399.0819685

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19ClFN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F.Cl

> <PUBCHEM_CACTVS_TPSA>
89.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.0819685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  15  8
14  19  8
15  16  8
16  17  8
17  21  8
17  24  8
19  21  8
23  25  8
24  25  8
9  16  8
9  23  8

$$$$