
 MLS000948021

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.0933    0.4976    2.1576 C   0  0  0  0  0
    3.1390    1.3700    2.5656 O   0  0  0  0  0
    3.4257    2.4229    1.7417 C   0  0  0  0  0
    2.6290    2.8884    0.6918 C   0  0  0  0  0
    3.0243    4.0084   -0.0517 C   0  0  0  0  0
    4.2230    4.6541    0.2591 C   0  0  0  0  0
    5.0298    4.1913    1.3019 C   0  0  0  0  0
    4.6235    3.0798    2.0407 C   0  0  0  0  0
    4.7199    6.1326   -0.6087 S   0  0  0  0  0
    3.6943    6.4279   -1.5887 O   0  0  0  0  0
    5.0505    7.0906    0.4252 O   0  0  0  0  0
    6.0568    5.6678   -1.3831 N   0  0  0  0  0
    7.0407    6.4401   -1.7320 C   0  0  0  0  0
    8.2295    5.7277   -2.2630 C   0  0  0  0  0
    9.4782    6.1884   -2.1008 C   0  0  0  0  0
    9.6557    7.5369   -1.4704 C   0  0  0  0  0
   10.7636    7.9100   -1.0953 O   0  0  0  0  0
    8.4817    8.4300   -1.4405 C   0  0  0  0  0
    8.6898    9.8095   -1.3066 C   0  0  0  0  0
    7.6155   10.6860   -1.4323 C   0  0  0  0  0
    6.3449   10.1856   -1.7086 C   0  0  0  0  0
    6.1361    8.8068   -1.8244 C   0  0  0  0  0
    7.1972    7.9137   -1.6443 C   0  0  0  0  0
   10.6511    5.5665   -2.4977 N   0  0  0  0  0
   10.8859    4.1850   -2.6250 C   0  0  0  0  0
   10.2598    3.2258   -1.8193 C   0  0  0  0  0
   10.5173    1.8650   -1.9992 C   0  0  0  0  0
   11.4134    1.4580   -2.9783 C   0  0  0  0  0
   12.0733    2.3911   -3.7684 C   0  0  0  0  0
   11.8159    3.7521   -3.5804 C   0  0  0  0  0
   11.6215    0.1201   -3.1319 O   0  0  0  0  0
    2.0119   -0.2961    2.9070 H   0  0  0  0  0
    2.3309    0.0291    1.1966 H   0  0  0  0  0
    1.1292    1.0135    2.1200 H   0  0  0  0  0
    1.6840    2.4165    0.4420 H   0  0  0  0  0
    2.3861    4.3733   -0.8537 H   0  0  0  0  0
    5.9573    4.6990    1.5551 H   0  0  0  0  0
    5.2402    2.7247    2.8634 H   0  0  0  0  0
    8.0404    4.7581   -2.7122 H   0  0  0  0  0
    9.6902   10.2030   -1.1357 H   0  0  0  0  0
    7.7731   11.7584   -1.3420 H   0  0  0  0  0
    5.5090   10.8707   -1.8373 H   0  0  0  0  0
    5.1363    8.4650   -2.0736 H   0  0  0  0  0
   11.4798    6.0831   -2.1887 H   0  0  0  0  0
    9.5731    3.5228   -1.0318 H   0  0  0  0  0
   10.0196    1.1278   -1.3756 H   0  0  0  0  0
   12.7805    2.0856   -4.5328 H   0  0  0  0  0
   12.3239    4.4804   -4.2089 H   0  0  0  0  0
   12.2465   -0.0145   -3.8629 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 47  1  0  0  0
 30 48  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
MLS000948021

>  <PubChem CID>
22829045

>  <Formula>
C23H18N2O5S

>  <Molecular Weight>
434.466000

>  <IUPAC Name>
(NE)-N-[3-(4-hydroxyanilino)-4-oxonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N=C2C=C(C(=O)C3=CC=CC=C32)NC4=CC=C(C=C4)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)S(=O)(=O)/N=C/2\C=C(C(=O)C3=CC=CC=C32)NC4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C23H18N2O5S/c1-30-17-10-12-18(13-11-17)31(28,29)25-21-14-22(24-15-6-8-16(26)9-7-15)23(27)20-5-3-2-4-19(20)21/h2-14,24,26H,1H3/b25-21+

>  <InChI Key>
BQUUTNOUIXDXTN-NJNXFGOHSA-N

