
 CHEMBL315622

 51 55  0  0  0  0  0  0  0  0999 V2000
    9.3262    2.6151    4.6601 C   0  0  0  0  0
    9.6707    2.6960    3.2611 O   0  0  0  0  0
    8.4497    2.5279    2.6882 C   0  0  0  0  0
    7.4494    2.3854    3.6138 C   0  0  0  0  0
    7.9119    2.4434    4.8907 O   0  0  0  0  0
    6.1374    2.2207    3.2353 C   0  0  0  0  0
    5.8461    2.1824    1.8634 C   0  0  0  0  0
    6.8693    2.2948    0.8866 C   0  0  0  0  0
    8.1935    2.4994    1.3339 C   0  0  0  0  0
    6.6037    2.2162   -0.6075 C   0  0  0  0  0
    7.0063    0.8351   -1.0437 C   0  0  0  0  0
    8.2737    0.3772   -1.4246 C   0  0  0  0  0
    8.1301   -0.9802   -1.5967 N   0  0  0  0  0
    6.8654   -1.4111   -1.4472 N   0  0  0  0  0
    6.1546   -0.3103   -1.1776 C   0  0  0  0  0
    4.7015   -0.3995   -1.0647 C   0  0  0  0  0
    4.1160   -1.3380   -0.2059 C   0  0  0  0  0
    2.7259   -1.4306   -0.1039 C   0  0  0  0  0
    1.9126   -0.5936   -0.8671 C   0  0  0  0  0
    2.4861    0.3298   -1.7399 C   0  0  0  0  0
    3.8759    0.4226   -1.8440 C   0  0  0  0  0
    9.1539   -1.9699   -1.9263 C   0  0  0  0  0
    9.2966   -2.1566   -3.4184 C   0  0  0  0  0
   10.2323   -1.4160   -4.1562 C   0  0  0  0  0
   10.3274   -1.5787   -5.5387 C   0  0  0  0  0
    9.5092   -2.4891   -6.2025 C   0  0  0  0  0
    8.5820   -3.2374   -5.4789 C   0  0  0  0  0
    8.4710   -3.0666   -4.0975 C   0  0  0  0  0
   11.4613   -0.6395   -6.4302 Cl  0  0  0  0  0
    9.5144    1.0729   -1.6091 C   0  0  0  0  0
   10.6478    0.6217   -1.5517 O   0  0  0  0  0
    9.3285    2.3690   -1.9245 O   0  0  0  0  0
    4.1767    2.0479    1.4409 Cl  0  0  0  0  0
    9.8601    1.7668    5.1041 H   0  0  0  0  0
    9.6538    3.5361    5.1554 H   0  0  0  0  0
    5.3573    2.1313    3.9833 H   0  0  0  0  0
    9.0145    2.6354    0.6408 H   0  0  0  0  0
    7.1713    2.9956   -1.1239 H   0  0  0  0  0
    5.5601    2.4291   -0.8476 H   0  0  0  0  0
    4.7442   -1.9994    0.3863 H   0  0  0  0  0
    2.2794   -2.1574    0.5692 H   0  0  0  0  0
    0.8312   -0.6655   -0.7862 H   0  0  0  0  0
    1.8523    0.9749   -2.3424 H   0  0  0  0  0
    4.3080    1.1324   -2.5446 H   0  0  0  0  0
    8.8602   -2.9152   -1.4512 H   0  0  0  0  0
   10.0989   -1.6845   -1.4573 H   0  0  0  0  0
   10.8921   -0.7097   -3.6593 H   0  0  0  0  0
    9.5858   -2.6171   -7.2784 H   0  0  0  0  0
    7.9380   -3.9484   -5.9907 H   0  0  0  0  0
    7.7262   -3.6436   -3.5492 H   0  0  0  0  0
   10.2368    2.7040   -2.0720 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL315622

>  <PubChem CID>
44320192

>  <Formula>
C25H18Cl2N2O4

>  <Molecular Weight>
481.329000

>  <IUPAC Name>
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-[(3-chlorophenyl)methyl]-5-phenylpyrazole-3-carboxylic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1OC2=C(O1)C=C(C(=C2)CC3=C(N(N=C3C4=CC=CC=C4)CC5=CC(=CC=C5)Cl)C(=O)O)Cl

>  <Isomeric SMILES>
C1OC2=C(O1)C=C(C(=C2)CC3=C(N(N=C3C4=CC=CC=C4)CC5=CC(=CC=C5)Cl)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C25H18Cl2N2O4/c26-18-8-4-5-15(9-18)13-29-24(25(30)31)19(23(28-29)16-6-2-1-3-7-16)10-17-11-21-22(12-20(17)27)33-14-32-21/h1-9,11-12H,10,13-14H2,(H,30,31)

>  <InChI Key>
DOMPWTSDHIQDOH-UHFFFAOYSA-N

