68477070
  -OEChem-04192405422D

 63 65  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
    3.5498    7.1873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    8.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    6.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8081    8.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   11.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   10.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    5.1873    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.9750    3.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    5.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    4.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    3.9894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6420    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    4.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203    3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    5.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    5.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    5.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    6.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    6.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479    5.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    7.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479    6.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    3.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418   11.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   11.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    5.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    3.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    6.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    5.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    3.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    5.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    5.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310    4.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    2.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    2.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    3.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208    2.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    3.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    5.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    7.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    4.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    3.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    3.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157    7.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   12.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049   12.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   11.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108   11.4222    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
  1 63  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4 30  2  0  0  0  0
  5 31  1  0  0  0  0
  5 58  1  0  0  0  0
  6 31  2  0  0  0  0
  7 34  1  0  0  0  0
  7 62  1  0  0  0  0
  8 34  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 46  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  6  0  0  0
 13 15  1  0  0  0  0
 13 36  1  6  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  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 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68477070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAEAAAAAAAAAAAAGAAAAWAAAAA8QIAAAAAAAFiBAAAAHwAQCAAADSzBmA4yzoPABgCIAqTWSACCCAAlIAAAiIENTMgOZj7M9NuVcahk8BHY+cea2bOeCAABAAQCEAAQAAIACAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(4aS,7aS)-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;acetic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(4aS,7aS)-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;acetic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(4<I>a</I><I>S</I>,7<I>a</I><I>S</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;acetic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
7-[(4aS,7aS)-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;acetic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(4aS,7aS)-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;ethanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(4aS,7aS)-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;acetic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24FN3O4.C2H4O2.ClH/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;1-2(3)4;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H3,(H,3,4);1H/t11-,16+;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
XBMIODPUPYEPJY-WJMOHVQJSA-N

> <PUBCHEM_EXACT_MASS>
497.1728915

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29ClFN3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
497.9

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

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

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.1728915

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
11  23  8
11  27  8
12  35  6
13  36  6
22  24  8
22  25  8
23  24  8
23  26  8
25  28  8
26  28  8
26  30  8
27  29  8
29  30  8

$$$$