
 MLS001197249

 40 43  0  0  0  0  0  0  0  0999 V2000
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    1.2961   -1.5462    0.2313 C   0  0  0  0  0
    0.0483   -0.8799    0.1504 C   0  0  0  0  0
    0.0614    0.5405    0.0565 C   0  0  0  0  0
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   -1.2146   -1.5384    0.1489 C   0  0  0  0  0
   -1.3092   -3.3075    0.2868 S   0  0  0  0  0
   -0.7954   -3.8788   -0.9370 O   0  0  0  0  0
   -0.7897   -3.6831    1.5842 O   0  0  0  0  0
   -2.8807   -3.6717    0.3559 O   0  0  0  0  0
    1.2968    1.2475    0.0555 C   0  0  0  0  0
    2.5025    0.5299    0.1170 C   0  0  0  0  0
    1.2880    2.6621   -0.0582 N   0  0  0  0  0
    2.2164    3.1981    0.5821 N   0  0  0  0  0
    2.1909    4.6133    0.5198 C   0  0  0  0  0
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    3.6424    6.8675    3.7178 C   0  0  0  0  0
    3.1735    7.5037    2.6255 N   0  0  0  0  0
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    3.2027    3.6550    2.8770 H   0  0  0  0  0
    4.0589    5.0293    4.7449 H   0  0  0  0  0
    4.0055    7.5166    4.5092 H   0  0  0  0  0
    1.3778    7.1912   -1.5537 H   0  0  0  0  0
    1.3775    4.7419   -1.4828 H   0  0  0  0  0
    1.8622    9.0681   -0.4803 H   0  0  0  0  0
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  1  2  2  0  0  0
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M  END

>  <Chemical Name>
MLS001197249

>  <PubChem CID>
3616901

>  <Formula>
C19H13N3O4S

>  <Molecular Weight>
379.390000

>  <IUPAC Name>
5-[(8-hydroxyquinolin-5-yl)diazenyl]naphthalene-1-sulfonic acid

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)N=NC3=C4C=CC=NC4=C(C=C3)O

>  <Isomeric SMILES>
C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)N=NC3=C4C=CC=NC4=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C19H13N3O4S/c23-17-10-9-16(14-6-3-11-20-19(14)17)22-21-15-7-1-5-13-12(15)4-2-8-18(13)27(24,25)26/h1-11,23H,(H,24,25,26)

>  <InChI Key>
CWPNTHMHJUMFNM-UHFFFAOYSA-N

