
 CHEMBL298462

 58 59  0  0  0  0  0  0  0  0999 V2000
    0.3229    1.6770   -0.3253 C   0  0  0  0  0
    1.4021    0.6457   -0.6767 C   0  0  0  0  0
    1.3481    0.2788   -2.1648 C   0  0  0  0  0
    2.8091    1.0804   -0.2357 C   0  0  0  0  0
    3.4544    0.3283    0.6757 C   0  0  0  0  0
    4.7681    0.4629    1.2664 C   0  0  0  0  0
    5.7326    1.3470    0.9843 C   0  0  0  0  0
    5.6489    2.4340    0.0027 C   0  0  0  0  0
    6.8656    3.0332   -0.0031 C   0  0  0  0  0
    7.7385    2.3802    0.9638 C   0  0  0  0  0
    7.0636    1.3930    1.5704 C   0  0  0  0  0
    7.7824    0.4154    2.7881 S   0  0  0  0  0
    8.2500   -0.8239    2.1566 O   0  0  0  0  0
    8.8715    1.1682    3.3884 O   0  0  0  0  0
    6.7652    0.0309    3.7710 O   0  0  0  0  0
    7.3589    4.2223   -0.7657 C   0  0  0  0  0
    8.0568    3.8120   -2.0665 C   0  0  0  0  0
    8.5615    5.0080   -2.8791 C   0  0  0  0  0
    9.6517    5.7896   -2.1560 C   0  0  0  0  0
   10.3116    7.1021   -3.1690 S   0  0  0  0  0
   11.0561    6.5180   -4.2633 O   0  0  0  0  0
    9.2684    8.0809   -3.3792 O   0  0  0  0  0
   11.4826    7.7141   -2.0896 N   0  0  0  0  0
   11.6847    9.1274   -2.1386 C   0  0  0  0  0
   12.6764    9.6558   -2.9662 C   0  0  0  0  0
   12.8648   11.0388   -3.0258 C   0  0  0  0  0
   12.0496   11.8820   -2.2707 C   0  0  0  0  0
   11.0413   11.3559   -1.4643 C   0  0  0  0  0
   10.8532    9.9715   -1.4040 C   0  0  0  0  0
   12.2900   13.5843   -2.3379 Cl  0  0  0  0  0
    4.5229    2.8679   -0.7790 C   0  0  0  0  0
    3.3178    2.2910   -0.8646 C   0  0  0  0  0
    7.8685   -1.9336    4.0735 Na  0  0  0  0  0
    0.3714    1.9504    0.7343 H   0  0  0  0  0
   -0.6741    1.2650   -0.5175 H   0  0  0  0  0
    0.4156    2.5928   -0.9180 H   0  0  0  0  0
    1.1298   -0.2692   -0.1312 H   0  0  0  0  0
    1.5316    1.1438   -2.8107 H   0  0  0  0  0
    0.3624   -0.1221   -2.4252 H   0  0  0  0  0
    2.0932   -0.4876   -2.4050 H   0  0  0  0  0
    2.9369   -0.5527    1.0586 H   0  0  0  0  0
    4.9672   -0.2960    2.0208 H   0  0  0  0  0
    8.7591    2.6671    1.1728 H   0  0  0  0  0
    8.0426    4.7903   -0.1246 H   0  0  0  0  0
    6.5346    4.9078   -0.9928 H   0  0  0  0  0
    7.3553    3.2432   -2.6912 H   0  0  0  0  0
    8.8971    3.1405   -1.8495 H   0  0  0  0  0
    7.7229    5.6709   -3.1238 H   0  0  0  0  0
    8.9510    4.6381   -3.8357 H   0  0  0  0  0
   10.4862    5.1315   -1.8920 H   0  0  0  0  0
    9.2620    6.2650   -1.2512 H   0  0  0  0  0
   12.3491    7.1962   -2.2547 H   0  0  0  0  0
   13.3033    9.0062   -3.5708 H   0  0  0  0  0
   13.6413   11.4501   -3.6648 H   0  0  0  0  0
   10.3965   12.0130   -0.8873 H   0  0  0  0  0
   10.0597    9.5630   -0.7851 H   0  0  0  0  0
    4.6634    3.7759   -1.3606 H   0  0  0  0  0
    2.6102    2.8052   -1.5143 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 15  1  0  0  0
 12 14  2  0  0  0
 12 13  2  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 58  1  0  0  0
M  CHG  2  15  -1  33   1
M  END

>  <Chemical Name>
CHEMBL298462

>  <PubChem CID>
44291634

>  <Formula>
C23H25ClNNaO5S2

>  <Molecular Weight>
518.015000

>  <IUPAC Name>
sodium;3-[4-[(4-chlorophenyl)sulfamoyl]butyl]-6-propan-2-ylazulene-1-sulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=CC=C2C(=C(C=C2S(=O)(=O)[O-])CCCCS(=O)(=O)NC3=CC=C(C=C3)Cl)C=C1.[Na+]

>  <Isomeric SMILES>
CC(C)C1=CC=C2C(=C(C=C2S(=O)(=O)[O-])CCCCS(=O)(=O)NC3=CC=C(C=C3)Cl)C=C1.[Na+]

>  <InChI Std. ID>
InChI=1S/C23H26ClNO5S2.Na/c1-16(2)17-6-12-21-18(15-23(32(28,29)30)22(21)13-7-17)5-3-4-14-31(26,27)25-20-10-8-19(24)9-11-20;/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,28,29,30);/q;+1/p-1

>  <InChI Key>
ATMFASIDIWPIIP-UHFFFAOYSA-M

