
 CHEMBL487583

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.8779    4.1426   -1.0126 C   0  0  0  0  0
    1.3318    4.0637    0.4545 C   0  0  0  0  0
    1.3507    5.4774    1.0595 C   0  0  0  0  0
    0.3300    3.2045    1.2463 C   0  0  0  0  0
    2.6929    3.4330    0.5058 C   0  0  0  0  0
    3.0175    2.1593    0.5711 N   0  0  0  0  0
    4.3911    2.1068    0.5073 N   0  0  0  0  0
    4.8270    3.3475    0.3859 C   0  0  0  0  0
    3.7857    4.2481    0.3905 O   0  0  0  0  0
    6.2728    3.7336    0.2396 C   0  0  0  0  0
    6.6383    5.0172    0.2601 N   0  0  0  0  0
    7.9822    5.0151    0.1449 N   0  0  0  0  0
    8.4904    3.7144    0.1457 C   0  0  0  0  0
    7.3862    2.8642    0.0678 C   0  0  0  0  0
    7.3687    1.3723   -0.0679 C   0  0  0  0  0
    7.1474    0.9938   -1.4591 N   0  0  0  0  0
    5.8969    1.2012   -2.1509 C   0  0  0  0  0
    6.0338    0.3762   -3.4153 C   0  0  0  0  0
    7.5300    0.3512   -3.6773 C   0  0  0  0  0
    8.1173    0.4615   -2.2926 C   0  0  0  0  0
    9.2660    0.1791   -2.0003 O   0  0  0  0  0
    9.9056    3.3868    0.3463 C   0  0  0  0  0
   10.5438    3.7542    1.5409 C   0  0  0  0  0
   11.8938    3.4555    1.7463 C   0  0  0  0  0
   12.6098    2.7795    0.7615 C   0  0  0  0  0
   11.9873    2.4032   -0.4256 C   0  0  0  0  0
   10.6392    2.7103   -0.6323 C   0  0  0  0  0
   14.2709    2.4115    1.0126 Cl  0  0  0  0  0
    8.6785    6.2430   -0.0694 C   0  0  0  0  0
    8.2642    7.4550    0.5124 C   0  0  0  0  0
    8.9486    8.6429    0.2160 C   0  0  0  0  0
   10.0359    8.6302   -0.6527 C   0  0  0  0  0
   10.4572    7.4397   -1.2324 C   0  0  0  0  0
    9.7808    6.2517   -0.9457 C   0  0  0  0  0
   10.8658   10.0937   -1.0096 Cl  0  0  0  0  0
    7.0177    7.5916    1.7068 Cl  0  0  0  0  0
    0.8363    3.1471   -1.4712 H   0  0  0  0  0
    1.5690    4.7474   -1.6117 H   0  0  0  0  0
   -0.1185    4.5905   -1.0971 H   0  0  0  0  0
    2.0119    6.1484    0.4986 H   0  0  0  0  0
    1.7023    5.4610    2.0978 H   0  0  0  0  0
    0.3497    5.9239    1.0517 H   0  0  0  0  0
    0.2541    2.1912    0.8340 H   0  0  0  0  0
   -0.6735    3.6446    1.2249 H   0  0  0  0  0
    0.6313    3.1089    2.2963 H   0  0  0  0  0
    6.5889    0.9114    0.5438 H   0  0  0  0  0
    8.3214    0.9480    0.2687 H   0  0  0  0  0
    5.7864    2.2655   -2.3786 H   0  0  0  0  0
    5.0583    0.8471   -1.5486 H   0  0  0  0  0
    5.6777   -0.6449   -3.2321 H   0  0  0  0  0
    5.4596    0.7854   -4.2512 H   0  0  0  0  0
    7.8409   -0.5749   -4.1657 H   0  0  0  0  0
    7.8506    1.2169   -4.2653 H   0  0  0  0  0
    9.9954    4.2713    2.3262 H   0  0  0  0  0
   12.3763    3.7472    2.6755 H   0  0  0  0  0
   12.5375    1.8657   -1.1936 H   0  0  0  0  0
   10.1739    2.4178   -1.5695 H   0  0  0  0  0
    8.6390    9.5789    0.6753 H   0  0  0  0  0
   11.3001    7.4278   -1.9197 H   0  0  0  0  0
   10.1056    5.3541   -1.4655 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 36  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL487583

>  <PubChem CID>
25150709

>  <Formula>
C26H24Cl3N5O2

>  <Molecular Weight>
544.861000

>  <IUPAC Name>
1-[[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]pyrrolidin-2-one

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=NN=C(O1)C2=NN(C(=C2CN3CCCC3=O)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CC(C)(C)C1=NN=C(O1)C2=NN(C(=C2CN3CCCC3=O)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C26H24Cl3N5O2/c1-26(2,3)25-31-30-24(36-25)22-18(14-33-12-4-5-21(33)35)23(15-6-8-16(27)9-7-15)34(32-22)20-11-10-17(28)13-19(20)29/h6-11,13H,4-5,12,14H2,1-3H3

>  <InChI Key>
AWQFIWDYQJJHDE-UHFFFAOYSA-N

