54713864
  -OEChem-05072419452D

 46 47  0     0  0  0  0  0  0999 V2000
    7.8003    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4109   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769   -3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784   -2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558   -4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   -4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    3.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2224   -5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424   -4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    3.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    0.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 18  1  0  0  0  0
  3 44  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAQywINAAgCIAiVSUAKCAAAhIgAIiABIbMgKJiLA0dGEcAhm1gHY2QeQ0KEOCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-amino-3,4-dihydroxy-1-octyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-amino-3,4-dihydroxy-1-octyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-amino-3,4-dihydroxy-1-octylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
7-amino-3,4-dihydroxy-1-octylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-azanyl-1-octyl-3,4-bis(oxidanyl)quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-amino-3,4-dihydroxy-1-octyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24N2O3/c1-2-3-4-5-6-7-10-19-14-11-12(18)8-9-13(14)15(20)16(21)17(19)22/h8-9,11,20-21H,2-7,10,18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BIGFITYCNGMPBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
304.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCN1C2=C(C=CC(=C2)N)C(=C(C1=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCN1C2=C(C=CC(=C2)N)C(=C(C1=O)O)O

> <PUBCHEM_CACTVS_TPSA>
86.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12  14  8
12  16  8
14  17  8
14  19  8
15  18  8
16  21  8
17  18  8
19  22  8
21  22  8
4  12  8
4  15  8

$$$$