73744482
  -OEChem-05102418092D

 57 59  0     1  0  0  0  0  0999 V2000
    4.6078    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    2.5140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    9.7025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    6.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303   10.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    9.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8081   10.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    7.7025    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9750    5.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    7.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    7.3706    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4750    6.5046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6420    8.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    6.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    7.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    6.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    6.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203    5.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202    5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    5.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    8.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    8.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    7.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    9.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    9.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479    8.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    9.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479    9.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    9.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120    9.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    6.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    7.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    6.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    8.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    8.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    6.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    6.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    7.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    7.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310    6.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    5.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    6.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    5.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208    5.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    6.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    5.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    5.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    7.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   10.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    6.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    5.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    5.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157    9.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078    2.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5 29  2  0  0  0  0
  6 30  1  0  0  0  0
  6 55  1  0  0  0  0
  7 30  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73744482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAGAAAAAAAAAAAAGAAAAWAAAAA8QIAAAAAAAFiBAAAAHwAQCAAADSzBmA4yzoPABgCIAqTWSACCCAAlIAAAiIENTMgOZj7M9NuVcahk8BHY+cea2bOeCAABAAQCEAAQAAIACAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(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;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
7-(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;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(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;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
7-(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;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(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;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(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;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24FN3O4.2ClH/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);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
FFIAGBUQWXQBJB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
473.1284399

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26Cl2FN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
474.3

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

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

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.1284399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  15  3
12  14  3
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

$$$$