57347710
  -OEChem-05132417592D

 55 58  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    7.1885    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
    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  1  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
    7.5319    4.2821    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
    7.5203    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    3.7721    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    7.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819    3.3225    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
    2.1820    6.0093    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8952    6.1596    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.5767    3.5936    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.0635    4.1360    0.0000 H   1  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    5.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    4.7154    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
    6.9085    3.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256    2.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850    3.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7960    4.2424    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
    8.4836    5.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    7.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449    3.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    2.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188    3.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157    7.0281    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 55  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  1  0  0  0  0
  5 54  1  0  0  0  0
  6 29  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  6  0  0  0
 11 13  1  0  0  0  0
 11 32  1  6  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  ISO  4  33   2  34   2  35   2  36   2
M  END
> <PUBCHEM_COMPOUND_CID>
57347710

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAEAAAAAAAAAAAAGAAAAWAAAAA8QIAAAAAAAFiBAAAAHwAQCAAADSzBmA4yzoPABgCIAqTWSACCCAAlIAAAiIENTMgOZj7M9NuVcahk8BHY+cea2bOeCAABAAQCEAAQAAIACAQgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24FN3O4.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;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1/i8D2,10D2;

> <PUBCHEM_IUPAC_INCHIKEY>
IDIIJJHBXUESQI-RPKOYQESSA-N

> <PUBCHEM_EXACT_MASS>
441.1768691

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25ClFN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
441.9

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1([C@@H]2CCCN[C@@H]2C(N1C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)C5CC5)F)([2H])[2H])[2H].Cl

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.1768691

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  31  6
11  32  6
20  22  8
20  24  8
21  22  8
21  23  8
23  26  8
23  28  8
24  26  8
25  27  8
27  28  8
9  21  8
9  25  8

$$$$