
 CHEMBL2322851

 48 50  0  0  0  0  0  0  0  0999 V2000
    4.5589   -1.3871    0.7432 C   0  0  0  0  0
    4.0325   -1.3810   -0.6461 C   0  0  0  0  0
    4.6910   -1.3301   -1.8575 C   0  0  0  0  0
    3.6827   -1.3328   -2.8571 C   0  0  0  0  0
    2.4603   -1.4073   -2.2865 N   0  0  0  0  0
    2.6992   -1.4541   -0.9595 N   0  0  0  0  0
    1.5674   -1.5028   -0.0496 C   0  0  0  0  0
    1.4265   -2.8663    0.5923 C   0  0  0  0  0
    1.9202   -3.0586    1.7086 O   0  0  0  0  0
    0.7625   -3.8764   -0.0881 N   0  0  0  0  0
   -0.0520   -3.6908   -1.2960 C   0  0  0  0  0
    0.0208   -4.8958   -2.2530 C   0  0  0  0  0
   -0.2846   -6.1646   -1.5377 N   0  0  0  0  0
    0.5953   -6.3622   -0.3591 C   0  0  0  0  0
    0.5360   -5.1556    0.5952 C   0  0  0  0  0
   -0.4740   -7.2657   -2.4003 C   0  0  0  0  0
   -1.4443   -7.1966   -3.4232 C   0  0  0  0  0
   -1.6593   -8.2480   -4.3283 C   0  0  0  0  0
   -0.8919   -9.4103   -4.2036 C   0  0  0  0  0
    0.0395   -9.5269   -3.1754 C   0  0  0  0  0
    0.2383   -8.4684   -2.2825 C   0  0  0  0  0
   -1.0773  -10.7421   -5.2898 Cl  0  0  0  0  0
   -2.5609   -8.2051   -5.3609 O   0  0  0  0  0
   -3.6020   -7.2416   -5.2721 C   0  0  0  0  0
    3.8669   -1.2635   -4.3100 C   0  0  0  0  0
    4.9381   -1.2162   -4.9040 O   0  0  0  0  0
    2.7183   -1.2410   -5.0347 O   0  0  0  0  0
    6.3718   -1.2613   -2.0974 Cl  0  0  0  0  0
    3.9468   -0.7711    1.4085 H   0  0  0  0  0
    5.5760   -0.9842    0.7828 H   0  0  0  0  0
    4.5864   -2.4075    1.1368 H   0  0  0  0  0
    0.6587   -1.1959   -0.5735 H   0  0  0  0  0
    1.7336   -0.7516    0.7305 H   0  0  0  0  0
    0.2357   -2.7936   -1.8424 H   0  0  0  0  0
   -1.0847   -3.5469   -0.9542 H   0  0  0  0  0
   -0.6817   -4.7008   -3.0694 H   0  0  0  0  0
    1.0274   -4.9580   -2.6873 H   0  0  0  0  0
    0.2866   -7.2494    0.2071 H   0  0  0  0  0
    1.6330   -6.4999   -0.6908 H   0  0  0  0  0
   -0.4552   -5.0940    1.0604 H   0  0  0  0  0
    1.2657   -5.3007    1.3985 H   0  0  0  0  0
   -2.0446   -6.2967   -3.4963 H   0  0  0  0  0
    0.6213  -10.4380   -3.0633 H   0  0  0  0  0
    0.9856   -8.6120   -1.5084 H   0  0  0  0  0
   -4.3141   -7.4459   -6.0774 H   0  0  0  0  0
   -3.2147   -6.2291   -5.4227 H   0  0  0  0  0
   -4.1399   -7.3239   -4.3218 H   0  0  0  0  0
    3.0397   -1.1746   -5.9553 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  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 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 23 24  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2322851

>  <PubChem CID>
57840210

>  <Formula>
C18H20Cl2N4O4

>  <Molecular Weight>
427.282000

>  <IUPAC Name>
4-chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carboxylic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=NN1CC(=O)N2CCN(CC2)C3=CC(=C(C=C3)Cl)OC)C(=O)O)Cl

>  <Isomeric SMILES>
CC1=C(C(=NN1CC(=O)N2CCN(CC2)C3=CC(=C(C=C3)Cl)OC)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C18H20Cl2N4O4/c1-11-16(20)17(18(26)27)21-24(11)10-15(25)23-7-5-22(6-8-23)12-3-4-13(19)14(9-12)28-2/h3-4,9H,5-8,10H2,1-2H3,(H,26,27)

>  <InChI Key>
CCAQOZWYQVEECM-UHFFFAOYSA-N

