
 CHEMBL297808

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.9476    1.7861   -2.1943 C   0  0  0  0  0
    1.1498    2.7902   -1.0528 C   0  0  0  0  0
    0.3451    2.3769    0.1845 C   0  0  0  0  0
    2.6366    3.0078   -0.7266 C   0  0  0  0  0
    3.3899    1.9774   -0.3001 C   0  0  0  0  0
    4.7905    1.9073    0.0474 C   0  0  0  0  0
    5.7460    2.8295   -0.1235 C   0  0  0  0  0
    5.5670    4.1886   -0.6469 C   0  0  0  0  0
    6.8146    4.7161   -0.7260 C   0  0  0  0  0
    7.7916    3.7375   -0.2563 C   0  0  0  0  0
    7.1659    2.6189    0.1424 C   0  0  0  0  0
    7.8075    1.4006    0.7203 C   0  0  0  0  0
    7.7801    1.4400    2.2502 C   0  0  0  0  0
    8.4340    0.2013    2.8623 C   0  0  0  0  0
    8.4916    0.3227    4.3809 C   0  0  0  0  0
    9.2825   -1.0981    5.1255 S   0  0  0  0  0
    8.3863   -2.2280    4.9923 O   0  0  0  0  0
   10.6566   -1.1739    4.6850 O   0  0  0  0  0
    9.2294   -0.6801    6.7720 N   0  0  0  0  0
   10.3779   -0.0194    7.2994 C   0  0  0  0  0
   11.4402   -0.7656    7.8117 C   0  0  0  0  0
   12.5991   -0.1161    8.2446 C   0  0  0  0  0
   12.6915    1.2724    8.1527 C   0  0  0  0  0
   11.6321    2.0186    7.6389 C   0  0  0  0  0
   10.4726    1.3698    7.2094 C   0  0  0  0  0
   14.1252    2.0708    8.6682 Cl  0  0  0  0  0
    7.1917    6.0755   -1.1620 C   0  0  0  0  0
    6.4840    6.9053   -1.7020 O   0  0  0  0  0
    8.4794    6.3605   -0.8842 O   0  0  0  0  0
    4.3301    4.8866   -0.8977 C   0  0  0  0  0
    3.0906    4.3789   -0.9113 C   0  0  0  0  0
    1.5062    2.0908   -3.0861 H   0  0  0  0  0
   -0.1115    1.7282   -2.4694 H   0  0  0  0  0
    1.2711    0.7770   -1.9184 H   0  0  0  0  0
    0.7087    3.7332   -1.4032 H   0  0  0  0  0
    0.6436    1.3917    0.5583 H   0  0  0  0  0
   -0.7236    2.3299   -0.0520 H   0  0  0  0  0
    0.4747    3.1020    0.9954 H   0  0  0  0  0
    2.9047    1.0054   -0.2010 H   0  0  0  0  0
    5.0722    0.9329    0.4423 H   0  0  0  0  0
    8.8538    3.9254   -0.2103 H   0  0  0  0  0
    8.8507    1.3439    0.3829 H   0  0  0  0  0
    7.3236    0.4912    0.3465 H   0  0  0  0  0
    6.7467    1.5197    2.6098 H   0  0  0  0  0
    8.3079    2.3375    2.5992 H   0  0  0  0  0
    9.4486    0.0818    2.4633 H   0  0  0  0  0
    7.8734   -0.6966    2.5771 H   0  0  0  0  0
    7.4866    0.4012    4.8071 H   0  0  0  0  0
    9.0747    1.2049    4.6569 H   0  0  0  0  0
    8.9175   -1.4974    7.3013 H   0  0  0  0  0
   11.3885   -1.8500    7.8547 H   0  0  0  0  0
   13.4298   -0.6983    8.6346 H   0  0  0  0  0
   11.7051    3.1003    7.5634 H   0  0  0  0  0
    9.6491    1.9571    6.8150 H   0  0  0  0  0
    8.5831    7.2774   -1.2132 H   0  0  0  0  0
    4.4058    5.9590   -1.0680 H   0  0  0  0  0
    2.2985    5.1057   -1.0955 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
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 19  1  0  0  0
 16 18  2  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL297808

>  <PubChem CID>
44291875

>  <Formula>
C24H26ClNO4S

>  <Molecular Weight>
459.985000

>  <IUPAC Name>
3-[4-[(4-chlorophenyl)sulfamoyl]butyl]-6-propan-2-ylazulene-1-carboxylic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1=CC=C2C(=C(C=C2CCCCS(=O)(=O)NC3=CC=C(C=C3)Cl)C(=O)O)C=C1

>  <Isomeric SMILES>
CC(C)C1=CC=C2C(=C(C=C2CCCCS(=O)(=O)NC3=CC=C(C=C3)Cl)C(=O)O)C=C1

>  <InChI Std. ID>
InChI=1S/C24H26ClNO4S/c1-16(2)17-6-12-21-18(15-23(24(27)28)22(21)13-7-17)5-3-4-14-31(29,30)26-20-10-8-19(25)9-11-20/h6-13,15-16,26H,3-5,14H2,1-2H3,(H,27,28)

>  <InChI Key>
ABHOFRFILDBZIQ-UHFFFAOYSA-N

