54732570
  -OEChem-04252412502D

 40 41  0     0  0  0  0  0  0999 V2000
    6.3981    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 40  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54732570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAAIbMgIJiLAkZGEcAhmxgHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-heptyl-4-hydroxy-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-heptyl-4-hydroxy-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-heptyl-4-hydroxyquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
1-heptyl-4-hydroxyquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-heptyl-4-oxidanyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-heptyl-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21NO2/c1-2-3-4-5-8-11-17-14-10-7-6-9-13(14)15(18)12-16(17)19/h6-7,9-10,12,18H,2-5,8,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XMBSDWBOOKQVDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
259.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
259.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCN1C2=CC=CC=C2C(=CC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCN1C2=CC=CC=C2C(=CC1=O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  13  8
11  17  8
12  15  8
13  15  8
14  18  8
17  19  8
18  19  8
3  12  8
3  9  8
9  11  8
9  14  8

$$$$