5277135
  -OEChem-04232411402D

 54 56  0     1  0  0  0  0  0999 V2000
    4.6038    3.9104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    1.9104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -3.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    0.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224    1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -1.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -2.1071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2564   -2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -3.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    3.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534   -1.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -2.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -2.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138   -2.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6364   -3.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -4.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -3.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4324   -2.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594   -1.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124   -1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -3.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -2.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -2.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -2.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    3.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254    0.7029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 47  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  2  0  0  0  0
  6 25  1  0  0  0  0
  6 53  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  1  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 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
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5277135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwIACAAADS7hmC4yzoMABgCIAqTWSACCCAAlJwAIiAEObsgONj7Nt5uEcahm4BnY+ceY3ePeKAACIgAKAABQAAREABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-2-methyl-propyl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2<I>S</I>)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methoxy-1-[(2S)-3-methyl-1-oxidanyl-butan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(3-chloro-2-fluoro-benzyl)-4-keto-7-methoxy-1-[(1S)-2-methyl-1-methylol-propyl]quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JUZYLCPPVHEVSV-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
447.1248787

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23ClFNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
447.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
87.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.1248787

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  13  8
11  17  8
13  20  8
13  21  8
16  18  8
17  22  8
18  20  8
19  21  8
19  22  8
24  26  8
24  27  8
26  29  8
27  30  8
29  31  8
30  31  8
8  11  8
8  16  8
9  12  5

$$$$