
 CHEMBL2179629

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.0749   -4.1046   -0.7564 C   0  0  0  0  0
    2.4660   -4.1361   -1.3102 C   0  0  0  0  0
    2.0258   -2.9718   -0.4572 C   0  0  0  0  0
    2.5291   -2.7603    0.8626 N   0  0  0  0  0
    1.7290   -2.5113    1.9717 C   0  0  0  0  0
    0.5094   -2.5259    2.0386 O   0  0  0  0  0
    2.5747   -2.2028    3.1387 C   0  0  0  0  0
    3.9288   -2.1752    2.8224 C   0  0  0  0  0
    4.2075   -2.5220    1.1103 S   0  0  0  0  0
    4.8706   -1.9026    3.8021 C   0  0  0  0  0
    4.4399   -1.6732    5.1159 C   0  0  0  0  0
    3.0676   -1.6919    5.4213 C   0  0  0  0  0
    2.1214   -1.9565    4.4259 C   0  0  0  0  0
    5.4467   -1.4111    6.0069 O   0  0  0  0  0
    5.1381   -1.5959    7.3888 C   0  0  0  0  0
    6.3660   -1.3119    8.2235 C   0  0  0  0  0
    6.2925   -0.4196    9.2980 C   0  0  0  0  0
    7.4109   -0.1833   10.0910 C   0  0  0  0  0
    8.6120   -0.8453    9.8256 C   0  0  0  0  0
    8.7325   -1.7488    8.7546 C   0  0  0  0  0
    7.5860   -1.9634    7.9626 C   0  0  0  0  0
   10.0111   -2.4465    8.4751 C   0  0  0  0  0
   11.2539   -1.8150    8.6716 C   0  0  0  0  0
   12.4742   -2.4736    8.4189 C   0  0  0  0  0
   12.4648   -3.7751    7.9137 C   0  0  0  0  0
   11.2423   -4.4209    7.7162 C   0  0  0  0  0
   10.0368   -3.7699    8.0044 C   0  0  0  0  0
   13.8863   -4.6336    7.4383 Cl  0  0  0  0  0
   13.7021   -1.7017    8.6934 C   0  0  0  0  0
   13.8211   -0.4973    8.5496 O   0  0  0  0  0
   14.6704   -2.4359    9.2615 O   0  0  0  0  0
    0.2534   -3.9035   -1.4337 H   0  0  0  0  0
    0.8270   -4.7914    0.0450 H   0  0  0  0  0
    2.5956   -3.9619   -2.3718 H   0  0  0  0  0
    3.1574   -4.8576   -0.8910 H   0  0  0  0  0
    1.8258   -2.0349   -0.9722 H   0  0  0  0  0
    5.9297   -1.8748    3.5630 H   0  0  0  0  0
    2.6997   -1.4877    6.4219 H   0  0  0  0  0
    1.0583   -1.9682    4.6498 H   0  0  0  0  0
    4.8203   -2.6301    7.5733 H   0  0  0  0  0
    4.3392   -0.9094    7.6903 H   0  0  0  0  0
    5.3648    0.1010    9.5251 H   0  0  0  0  0
    7.3496    0.5143   10.9226 H   0  0  0  0  0
    9.4566   -0.6482   10.4825 H   0  0  0  0  0
    7.6345   -2.6386    7.1092 H   0  0  0  0  0
   11.2867   -0.7827    9.0205 H   0  0  0  0  0
   11.2151   -5.4369    7.3277 H   0  0  0  0  0
    9.1095   -4.3198    7.8529 H   0  0  0  0  0
   15.4028   -1.8044    9.4187 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2179629

>  <PubChem CID>
53390677

>  <Formula>
C24H18ClNO4S

>  <Molecular Weight>
451.921000

>  <IUPAC Name>
2-chloro-5-[3-[(2-cyclopropyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1N2C(=O)C3=C(S2)C=C(C=C3)OCC4=CC=CC(=C4)C5=CC(=C(C=C5)Cl)C(=O)O

>  <Isomeric SMILES>
C1CC1N2C(=O)C3=C(S2)C=C(C=C3)OCC4=CC=CC(=C4)C5=CC(=C(C=C5)Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H18ClNO4S/c25-21-9-4-16(11-20(21)24(28)29)15-3-1-2-14(10-15)13-30-18-7-8-19-22(12-18)31-26(23(19)27)17-5-6-17/h1-4,7-12,17H,5-6,13H2,(H,28,29)

>  <InChI Key>
RBQZSTHTHNKFHW-UHFFFAOYSA-N

