
 CHEMBL213412

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.5872   -3.2443    0.9395 C   0  0  0  0  0
   -0.0379   -4.2357    0.1308 C   0  0  0  0  0
    1.3139   -4.1852   -0.2126 C   0  0  0  0  0
    2.1317   -3.1359    0.2387 C   0  0  0  0  0
    1.5699   -2.1560    1.0683 C   0  0  0  0  0
    0.2161   -2.2069    1.4099 C   0  0  0  0  0
    3.6004   -3.1366   -0.1241 C   0  0  0  0  0
    4.1262   -1.8068   -0.1784 O   0  0  0  0  0
    5.4438   -1.6681   -0.5357 C   0  0  0  0  0
    5.9772   -0.3666   -0.4606 C   0  0  0  0  0
    7.3286   -0.1588   -0.8078 C   0  0  0  0  0
    8.1209   -1.2165   -1.2445 C   0  0  0  0  0
    7.5917   -2.4978   -1.3259 C   0  0  0  0  0
    6.2597   -2.7231   -0.9681 C   0  0  0  0  0
    9.9219   -0.9112   -1.7266 Br  0  0  0  0  0
    5.1528    0.8050    0.0291 C   0  0  0  0  0
    5.0937    1.8825   -0.9549 N   0  0  0  0  0
    4.2068    1.9982   -1.9858 C   0  0  0  0  0
    4.5340    3.1642   -2.6347 C   0  0  0  0  0
    5.6371    3.7065   -1.9192 C   0  0  0  0  0
    5.9543    2.9186   -0.8728 N   0  0  0  0  0
    6.3510    4.9450   -2.2422 C   0  0  0  0  0
    6.0811    5.6882   -3.1787 O   0  0  0  0  0
    7.3864    5.2552   -1.4232 O   0  0  0  0  0
   -1.6402   -3.2820    1.2061 H   0  0  0  0  0
   -0.6606   -5.0498   -0.2311 H   0  0  0  0  0
    1.7261   -4.9735   -0.8391 H   0  0  0  0  0
    2.1819   -1.3439    1.4540 H   0  0  0  0  0
   -0.2123   -1.4371    2.0468 H   0  0  0  0  0
    3.7029   -3.6048   -1.1105 H   0  0  0  0  0
    4.1381   -3.7203    0.6334 H   0  0  0  0  0
    7.7581    0.8406   -0.7399 H   0  0  0  0  0
    8.2040   -3.3296   -1.6649 H   0  0  0  0  0
    5.8943   -3.7420   -1.0454 H   0  0  0  0  0
    5.5906    1.2111    0.9488 H   0  0  0  0  0
    4.1159    0.5365    0.2547 H   0  0  0  0  0
    3.4456    1.2528   -2.1707 H   0  0  0  0  0
    4.0579    3.5810   -3.5118 H   0  0  0  0  0
    7.7301    6.0899   -1.7954 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL213412

>  <PubChem CID>
11372607

>  <Formula>
C18H15BrN2O3

>  <Molecular Weight>
387.233000

>  <IUPAC Name>
1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)CN3C=CC(=N3)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)CN3C=CC(=N3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H15BrN2O3/c19-15-6-7-17(24-12-13-4-2-1-3-5-13)14(10-15)11-21-9-8-16(20-21)18(22)23/h1-10H,11-12H2,(H,22,23)

>  <InChI Key>
ARWLUHPEWVBTRJ-UHFFFAOYSA-N

