
 CHEMBL43880

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.3170    3.8523   -2.6106 C   0  0  0  0  0
    1.6530    3.7961   -1.1115 C   0  0  0  0  0
    1.0210    2.5238   -0.5235 C   0  0  0  0  0
    3.1679    3.9781   -0.8659 C   0  0  0  0  0
    3.9288    3.0012   -0.3381 C   0  0  0  0  0
    5.3392    2.9577   -0.0206 C   0  0  0  0  0
    6.3027    3.8308   -0.3390 C   0  0  0  0  0
    6.1252    5.1053   -1.0431 C   0  0  0  0  0
    7.3753    5.5982   -1.2296 C   0  0  0  0  0
    8.3507    4.6955   -0.6240 C   0  0  0  0  0
    7.7255    3.6432   -0.0708 C   0  0  0  0  0
    8.3605    2.5599    0.7294 C   0  0  0  0  0
    8.6890    1.4440   -0.1257 N   0  0  0  0  0
    9.9165    1.3365   -0.7420 C   0  0  0  0  0
   10.8185    2.1602   -0.6017 O   0  0  0  0  0
   10.0798    0.1084   -1.6267 C   0  0  0  0  0
    9.3841   -1.0439   -1.0250 N   0  0  0  0  0
    9.3630   -2.4815   -1.8973 S   0  0  0  0  0
    8.7893   -3.4786   -1.0229 O   0  0  0  0  0
    8.8071   -2.1826   -3.1977 O   0  0  0  0  0
   11.0846   -2.8680   -2.0935 C   0  0  0  0  0
   11.6374   -2.9710   -3.3729 C   0  0  0  0  0
   12.9954   -3.2602   -3.5106 C   0  0  0  0  0
   13.7912   -3.4410   -2.3777 C   0  0  0  0  0
   13.2323   -3.3448   -1.1021 C   0  0  0  0  0
   11.8738   -3.0650   -0.9548 C   0  0  0  0  0
    7.7498    6.8721   -1.8750 C   0  0  0  0  0
    7.0440    7.5939   -2.5564 O   0  0  0  0  0
    9.0313    7.2080   -1.6316 O   0  0  0  0  0
    4.8905    5.7891   -1.3358 C   0  0  0  0  0
    3.6436    5.3114   -1.2250 C   0  0  0  0  0
    1.5871    4.8173   -3.0519 H   0  0  0  0  0
    0.2414    3.7186   -2.7723 H   0  0  0  0  0
    1.8430    3.0681   -3.1656 H   0  0  0  0  0
    1.1395    4.6352   -0.6198 H   0  0  0  0  0
    1.4062    1.6199   -1.0090 H   0  0  0  0  0
   -0.0652    2.5327   -0.6681 H   0  0  0  0  0
    1.2043    2.4490    0.5537 H   0  0  0  0  0
    3.4559    2.0505   -0.0972 H   0  0  0  0  0
    5.6163    2.0433    0.5007 H   0  0  0  0  0
    9.4146    4.8859   -0.5978 H   0  0  0  0  0
    7.6995    2.1984    1.5229 H   0  0  0  0  0
    9.2724    2.9263    1.2155 H   0  0  0  0  0
    7.9609    0.7986   -0.4130 H   0  0  0  0  0
   11.1516   -0.0996   -1.6960 H   0  0  0  0  0
    9.6762    0.3418   -2.6158 H   0  0  0  0  0
    9.5351   -1.1950   -0.0277 H   0  0  0  0  0
   11.0240   -2.8351   -4.2612 H   0  0  0  0  0
   13.4354   -3.3481   -4.5016 H   0  0  0  0  0
   14.8499   -3.6652   -2.4899 H   0  0  0  0  0
   13.8573   -3.4945   -0.2246 H   0  0  0  0  0
   11.4414   -3.0083    0.0407 H   0  0  0  0  0
    9.1417    8.0556   -2.1097 H   0  0  0  0  0
    4.9754    6.8302   -1.6424 H   0  0  0  0  0
    2.8539    6.0276   -1.4579 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  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL43880

>  <PubChem CID>
44292330

>  <Formula>
C23H24N2O5S

>  <Molecular Weight>
440.514000

>  <IUPAC Name>
3-[[[2-(benzenesulfonamido)acetyl]amino]methyl]-6-propan-2-ylazulene-1-carboxylic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=CC=C2C(=C(C=C2CNC(=O)CNS(=O)(=O)C3=CC=CC=C3)C(=O)O)C=C1

>  <Isomeric SMILES>
CC(C)C1=CC=C2C(=C(C=C2CNC(=O)CNS(=O)(=O)C3=CC=CC=C3)C(=O)O)C=C1

>  <InChI Std. ID>
InChI=1S/C23H24N2O5S/c1-15(2)16-8-10-19-17(12-21(23(27)28)20(19)11-9-16)13-24-22(26)14-25-31(29,30)18-6-4-3-5-7-18/h3-12,15,25H,13-14H2,1-2H3,(H,24,26)(H,27,28)

>  <InChI Key>
KYCGILYIUBZEPU-UHFFFAOYSA-N

