
 CHEMBL3322513

 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.0254    1.7736   -2.4875 C   0  0  0  0  0
   -0.3747    2.4023   -1.2922 C   0  0  0  0  0
   -0.0670    1.8155   -0.0544 C   0  0  0  0  0
    0.6010    0.5683   -0.0242 C   0  0  0  0  0
    0.9509   -0.0478   -1.2312 C   0  0  0  0  0
    0.6394    0.5511   -2.4589 C   0  0  0  0  0
    1.6816   -1.3344   -1.2122 C   0  0  0  0  0
    2.0691   -1.8224   -2.2721 O   0  0  0  0  0
    1.9179   -1.9093    0.0366 N   0  0  0  0  0
    1.6093   -1.3119    1.2591 C   0  0  0  0  0
    1.9131   -1.7938    2.3479 O   0  0  0  0  0
    0.9057   -0.0116    1.2122 C   0  0  0  0  0
    0.5669    0.6310    2.4098 C   0  0  0  0  0
   -0.0859    1.8595    2.3788 C   0  0  0  0  0
   -0.4032    2.4467    1.1540 C   0  0  0  0  0
    2.7038   -3.1393    0.0742 C   0  0  0  0  0
    4.1952   -2.8143    0.1934 C   0  0  0  0  0
    5.0640   -4.0663    0.1480 C   0  0  0  0  0
    6.5368   -3.7090    0.3515 C   0  0  0  0  0
    7.3551   -4.8474   -0.0658 N   0  0  0  0  0
    9.0319   -4.6687   -0.1264 S   0  0  0  0  0
    9.3917   -3.7477    0.9297 O   0  0  0  0  0
    9.5251   -6.0232   -0.2013 O   0  0  0  0  0
    9.3459   -3.8872   -1.6873 C   0  0  0  0  0
   10.5748   -3.2542   -1.9329 C   0  0  0  0  0
   10.7515   -2.5318   -3.1240 C   0  0  0  0  0
    9.7193   -2.4560   -4.0502 C   0  0  0  0  0
    8.5061   -3.0911   -3.8222 C   0  0  0  0  0
    8.3172   -3.8126   -2.6428 C   0  0  0  0  0
    9.8964   -1.7606   -5.1802 F   0  0  0  0  0
   11.7388   -3.2742   -1.0222 C   0  0  0  0  0
   12.5542   -2.3791   -0.9048 O   0  0  0  0  0
   11.8995   -4.4615   -0.4298 O   0  0  0  0  0
   -0.2669    2.2403   -3.4397 H   0  0  0  0  0
   -0.8884    3.3613   -1.3347 H   0  0  0  0  0
    0.9172    0.0684   -3.3942 H   0  0  0  0  0
    0.8146    0.1773    3.3678 H   0  0  0  0  0
   -0.3460    2.3608    3.3082 H   0  0  0  0  0
   -0.9127    3.4087    1.1503 H   0  0  0  0  0
    2.5150   -3.7251   -0.8331 H   0  0  0  0  0
    2.3833   -3.7509    0.9259 H   0  0  0  0  0
    4.3820   -2.2689    1.1263 H   0  0  0  0  0
    4.4891   -2.1430   -0.6235 H   0  0  0  0  0
    4.9222   -4.5722   -0.8154 H   0  0  0  0  0
    4.7509   -4.7752    0.9250 H   0  0  0  0  0
    6.7155   -3.4834    1.4077 H   0  0  0  0  0
    6.7982   -2.8298   -0.2464 H   0  0  0  0  0
    7.1014   -5.7778    0.2690 H   0  0  0  0  0
   11.6908   -2.0270   -3.3382 H   0  0  0  0  0
    7.7115   -3.0125   -4.5589 H   0  0  0  0  0
    7.3578   -4.2970   -2.4786 H   0  0  0  0  0
   12.6975   -4.3682    0.1323 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 15  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 36  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
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 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
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 28 50  1  0  0  0
 29 51  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3322513

>  <PubChem CID>
118710197

>  <Formula>
C23H19FN2O6S

>  <Molecular Weight>
470.471000

>  <IUPAC Name>
2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCNS(=O)(=O)C4=C(C=C(C=C4)F)C(=O)O

>  <Isomeric SMILES>
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCNS(=O)(=O)C4=C(C=C(C=C4)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H19FN2O6S/c24-15-9-10-19(18(13-15)23(29)30)33(31,32)25-11-1-2-12-26-21(27)16-7-3-5-14-6-4-8-17(20(14)16)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)

>  <InChI Key>
OLNHPZQHEJGYNC-UHFFFAOYSA-N

