70357188
  -OEChem-05072406312D

 39 40  0     1  0  0  0  0  0999 V2000
    4.6660    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3450    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70357188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAQywINAAgCIAiVSUACCAAAhIgAIiAEIbMgIJirA0ZGEcAhmwAHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-pentyl-2H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-pentyl-2H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-pentyl-2<I>H</I>-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-pentyl-2H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-1-pentyl-2H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-amyl-4-hydroxy-2H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O2/c1-2-3-6-9-17-10-12(15(16)19)14(18)11-7-4-5-8-13(11)17/h4-5,7-8,18H,2-3,6,9-10H2,1H3,(H2,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
CKPXHNRGSZVWMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
260.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
260.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1CC(=C(C2=CC=CC=C21)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1CC(=C(C2=CC=CC=C21)O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
66.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.152477885

> <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>
10  15  8
14  17  8
15  19  8
17  19  8
8  10  8
8  14  8

$$$$