11993740
  -OEChem-04262400082D

 52 55  0     1  0  0  0  0  0999 V2000
    6.9174   -1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658    2.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658   -0.2363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -0.2604    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5357    0.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1658   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -1.7637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4037   -0.2671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4075   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -2.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -1.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832   -1.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -2.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2735   -2.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485   -1.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -2.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -1.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539   -1.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -1.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    0.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    0.7097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -0.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -2.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -3.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   -2.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130    2.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411   -1.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239   -2.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734   -2.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    1.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  2  0  0  0  0
  3 26  1  0  0  0  0
  3 52  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
 12  7  1  6  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  1  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  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 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 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 46  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11993740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAGAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQCAAADSzBmAYyzoNABgCIAqTWSACCCAAlIgAIiIENbMgOZj7M9NuVcahk8BHY+cea2bOeCAABAAQCEAAQAAIACAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(3S,5S)-3-amino-5-methyl-1-piperidyl]-1-cyclopropyl-8-methoxy-4-oxo-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(3S,5S)-3-amino-5-methyl-1-piperidinyl]-1-cyclopropyl-8-methoxy-4-oxo-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(3<I>S</I>,5<I>S</I>)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(3S,5S)-3-azanyl-5-methyl-piperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxidanylidene-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(3S,5S)-3-amino-5-methyl-piperidino]-1-cyclopropyl-4-keto-8-methoxy-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/t11-,12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVPQPGFLVZTJOR-RYUDHWBXSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
371.18450629

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
371.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CN(C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@@H](CN(C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)OC)N

> <PUBCHEM_CACTVS_TPSA>
96.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.18450629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
16  18  8
16  20  8
17  18  8
17  22  8
19  23  8
20  24  8
20  25  8
22  24  8
23  25  8
5  16  8
5  19  8
12  7  6

$$$$