54735647
  -OEChem-05072416272D

 64 65  0     0  0  0  0  0  0999 V2000
    5.7755    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    8.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    8.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    5.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    5.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    7.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    6.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    6.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    5.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0745    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9405    6.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0745    5.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9405    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    6.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1463    4.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    5.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    7.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    5.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    6.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    8.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    7.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6759    7.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5979    5.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6759    4.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    4.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5511    5.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410    7.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    7.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    6.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    6.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089    7.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    7.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    6.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    4.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    3.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    4.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    7.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6093    8.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    2.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2400    8.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7755    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
  2 55  1  0  0  0  0
  3 19  2  0  0  0  0
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 31 59  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54735647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQCAAADAzBmAYyxoPABgCIAiVSUACCCAAhIgAIiIEO7MgNJirM8ZuEcCpm1hnK+Qfw8D8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-allyl-4-hydroxy-6,7-dimethoxy-2-oxo-N-[3-(1-piperidyl)propyl]quinoline-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-6,7-dimethoxy-2-oxo-N-[3-(1-piperidinyl)propyl]-1-prop-2-enyl-3-quinolinecarboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-6,7-dimethoxy-2-oxo-<I>N</I>-(3-piperidin-1-ylpropyl)-1-prop-2-enylquinoline-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-6,7-dimethoxy-2-oxo-N-(3-piperidin-1-ylpropyl)-1-prop-2-enylquinoline-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-oxidanyl-2-oxidanylidene-N-(3-piperidin-1-ylpropyl)-1-prop-2-enyl-quinoline-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-allyl-4-hydroxy-2-keto-6,7-dimethoxy-N-(3-piperidinopropyl)quinoline-3-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N3O5.ClH/c1-4-10-26-17-15-19(31-3)18(30-2)14-16(17)21(27)20(23(26)29)22(28)24-9-8-13-25-11-6-5-7-12-25;/h4,14-15,27H,1,5-13H2,2-3H3,(H,24,28);1H

> <PUBCHEM_IUPAC_INCHIKEY>
ZIBIRQJDJOBUGE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
465.2030488

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32ClN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
466.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2CC=C)C(=O)NCCCN3CCCCC3)O)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=C(C(=O)N2CC=C)C(=O)NCCCN3CCCCC3)O)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
91.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.2030488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  22  8
18  23  8
20  21  8
20  25  8
21  22  8
21  26  8
25  27  8
26  28  8
27  28  8
9  20  8
9  23  8

$$$$