3238889
  -OEChem-04192405462D

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   15.1347   -1.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
3238889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
943

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAAAEiBQAAAHgQQQAAADAzh2Acyz4PABAKIAqVWUHDCCBAlIgAIiJkO7MgfJjrMtZunMapkxhHe6ce42ZKeIAQBgAACQABACAMAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholinosulfonyl-4-oxo-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-(4-morpholinylsulfonyl)-4-oxo-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsulfonyl-4-oxidanylidene-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-4-keto-6-morpholinosulfonyl-N-piperonyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O7S/c1-2-26-14-19(24(29)25-13-16-3-6-21-22(11-16)34-15-33-21)23(28)18-12-17(4-5-20(18)26)35(30,31)27-7-9-32-10-8-27/h3-6,11-12,14H,2,7-10,13,15H2,1H3,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
CKLNJEVAHISUMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
499.14132132

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
499.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C(=O)C2=C1C=CC(=C2)S(=O)(=O)N3CCOCC3)C(=O)NCC4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C(=O)C2=C1C=CC(=C2)S(=O)(=O)N3CCOCC3)C(=O)NCC4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.14132132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  17  8
10  24  8
14  19  8
14  20  8
17  18  8
17  21  8
18  19  8
18  22  8
20  21  8
22  23  8
23  24  8
29  30  8
29  32  8
30  31  8
31  33  8
32  34  8
33  34  8

$$$$