
 CHEMBL2387690

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.4403    0.2632    1.2462 C   0  0  0  0  0
    2.7626    0.2308    0.5609 C   0  0  0  0  0
    3.5689    1.2993    0.1804 C   0  0  0  0  0
    4.7833    0.7012   -0.2702 C   0  0  0  0  0
    4.7096   -0.6300   -0.1714 N   0  0  0  0  0
    3.4575   -0.9261    0.2288 N   0  0  0  0  0
    3.0020   -2.2808    0.1933 C   0  0  0  0  0
    1.6669   -2.5161   -0.1516 C   0  0  0  0  0
    1.2389   -3.8206   -0.2632 C   0  0  0  0  0
    2.0340   -4.8865   -0.0683 N   0  0  0  0  0
    3.3198   -4.6759    0.2522 C   0  0  0  0  0
    4.1121   -5.8023    0.4351 C   0  0  0  0  0
    5.4563   -5.7168    0.7944 C   0  0  0  0  0
    6.0258   -4.4722    0.9944 C   0  0  0  0  0
    5.2495   -3.3263    0.8163 C   0  0  0  0  0
    3.8833   -3.3879    0.4143 C   0  0  0  0  0
    6.0339    1.3179   -0.7354 C   0  0  0  0  0
    6.0511    2.4986   -1.4884 C   0  0  0  0  0
    7.2618    3.0648   -1.9022 C   0  0  0  0  0
    8.4696    2.4465   -1.5874 C   0  0  0  0  0
    8.4701    1.2587   -0.8624 C   0  0  0  0  0
    7.2613    0.7005   -0.4395 C   0  0  0  0  0
    3.2357    2.7538    0.2958 C   0  0  0  0  0
    2.5113    3.2682   -0.9272 C   0  0  0  0  0
    1.7535    2.6561   -1.6622 O   0  0  0  0  0
    2.7430    4.5803   -1.1459 O   0  0  0  0  0
    1.2534   -0.6408    1.8325 H   0  0  0  0  0
    0.6334    0.3959    0.5193 H   0  0  0  0  0
    1.3934    1.1001    1.9510 H   0  0  0  0  0
    0.9733   -1.7225   -0.4001 H   0  0  0  0  0
    0.2154   -4.0536   -0.5424 H   0  0  0  0  0
    3.6645   -6.7835    0.2923 H   0  0  0  0  0
    6.0455   -6.6204    0.9232 H   0  0  0  0  0
    7.0686   -4.3832    1.2867 H   0  0  0  0  0
    5.7336   -2.3716    1.0035 H   0  0  0  0  0
    5.1311    2.9874   -1.7883 H   0  0  0  0  0
    7.2597    3.9844   -2.4813 H   0  0  0  0  0
    9.4087    2.8824   -1.9175 H   0  0  0  0  0
    9.4074    0.7604   -0.6280 H   0  0  0  0  0
    7.2803   -0.2316    0.1220 H   0  0  0  0  0
    4.1501    3.3362    0.4500 H   0  0  0  0  0
    2.5928    2.9409    1.1625 H   0  0  0  0  0
    2.2097    4.7845   -1.9441 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2387690

>  <PubChem CID>
67607241

>  <Formula>
C21H17N3O2

>  <Molecular Weight>
343.386000

>  <IUPAC Name>
2-(5-methyl-3-phenyl-1-quinolin-4-ylpyrazol-4-yl)acetic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=NN1C2=CC=NC3=CC=CC=C32)C4=CC=CC=C4)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=NN1C2=CC=NC3=CC=CC=C32)C4=CC=CC=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H17N3O2/c1-14-17(13-20(25)26)21(15-7-3-2-4-8-15)23-24(14)19-11-12-22-18-10-6-5-9-16(18)19/h2-12H,13H2,1H3,(H,25,26)

>  <InChI Key>
ABPGVHAQYOKGMS-UHFFFAOYSA-N

