73265398
  -OEChem-04242413452D

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    4.6078    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    7.1885    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    4.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    8.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    6.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8081    8.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   10.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    5.1885    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9750    3.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    5.1538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    4.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    3.9906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6420    5.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    4.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    4.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    3.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203    3.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    5.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    5.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    6.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    6.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479    5.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    7.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479    6.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120    7.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    3.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    5.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    3.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    6.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    5.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    3.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    5.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    5.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310    4.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    2.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    3.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    2.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208    2.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    3.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    2.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    2.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2819    7.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    4.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
73265398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAEAAAAAAAAAAAAGAAAAWAAAAA8QIAAAAAAAFiBAAAAHwAQCAAADSzBmA4yzoPABgCIAqTWSACCCAAlIAAAiIENTMgOZj7M9NuVcahk8BHY+cea2bOeCAABAAQCEAAQAAIACAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(4aS,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(4aS,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-3-quinolinecarboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(4<I>a</I><I>S</I>,7<I>a</I><I>R</I>)-1,2,3,4,4<I>a</I>,5,7,7<I>a</I>-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
7-[(4aS,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(4aS,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoranyl-8-methoxy-4-oxidanylidene-quinoline-3-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(4aS,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-4-keto-8-methoxy-quinoline-3-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24FN3O4.ClH.H2O/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H;1H2/t11-,16-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
SKZIMSDWAIZNDD-UNPXQSJWSA-N

> <PUBCHEM_EXACT_MASS>
455.1623268

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27ClFN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
455.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.O.Cl

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.1623268

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  8
10  26  8
11  32  6
12  33  5
21  23  8
21  25  8
22  23  8
22  24  8
24  27  8
24  29  8
25  27  8
26  28  8
28  29  8

$$$$