
 CHEMBL589446

 63 68  0  0  0  0  0  0  0  0999 V2000
    8.1222    3.8426    2.5676 C   0  0  0  0  0
    7.5344    4.6508    3.6779 C   0  0  0  0  0
    6.8402    3.3568    3.2458 C   0  0  0  0  0
    5.5296    3.4930    2.4728 C   0  0  0  0  0
    5.3447    2.8735    1.2228 C   0  0  0  0  0
    4.1577    3.0298    0.4991 C   0  0  0  0  0
    3.1297    3.8110    1.0172 C   0  0  0  0  0
    3.2739    4.4227    2.2576 C   0  0  0  0  0
    4.4606    4.2566    2.9786 C   0  0  0  0  0
    1.6789    4.0247    0.1186 Cl  0  0  0  0  0
    6.9434    2.1917    4.1949 C   0  0  0  0  0
    6.6153    2.3024    5.3717 O   0  0  0  0  0
    7.4557    1.0402    3.6375 N   0  0  0  0  0
    7.6860   -0.0585    4.4624 N   0  0  0  0  0
    7.8752   -1.3154    3.9266 C   0  0  0  0  0
    7.9710   -1.5374    2.7200 O   0  0  0  0  0
    7.9631   -2.3720    4.9494 C   0  0  0  0  0
    8.1152   -2.0310    6.2299 N   0  0  0  0  0
    8.3167   -3.1846    6.8992 N   0  0  0  0  0
    8.0337   -4.3024    6.1073 C   0  0  0  0  0
    7.9342   -3.7897    4.7989 C   0  0  0  0  0
    7.8907   -4.5276    3.4901 C   0  0  0  0  0
    6.5900   -4.4917    2.8361 N   0  0  0  0  0
    6.2604   -3.8493    1.6795 C   0  0  0  0  0
    5.0469   -4.1900    1.3110 N   0  0  0  0  0
    4.6733   -5.0783    2.2746 C   0  0  0  0  0
    5.5853   -5.3076    3.2223 N   0  0  0  0  0
    8.0057   -5.7119    6.5512 C   0  0  0  0  0
    7.0206   -6.5744    6.0424 C   0  0  0  0  0
    6.9760   -7.9287    6.3883 C   0  0  0  0  0
    7.8970   -8.4342    7.2943 C   0  0  0  0  0
    8.8682   -7.5975    7.8377 C   0  0  0  0  0
    8.9371   -6.2502    7.4499 C   0  0  0  0  0
    7.8358  -10.0925    7.7439 Cl  0  0  0  0  0
    8.6741   -3.0620    8.2651 C   0  0  0  0  0
    9.7239   -2.1977    8.6395 C   0  0  0  0  0
    9.9902   -1.9624    9.9899 C   0  0  0  0  0
    9.2147   -2.5834   10.9628 C   0  0  0  0  0
    8.1894   -3.4582   10.6012 C   0  0  0  0  0
    7.9149   -3.7047    9.2506 C   0  0  0  0  0
    9.5281   -2.2697   12.6248 Cl  0  0  0  0  0
   10.8271   -1.4850    7.5060 Cl  0  0  0  0  0
    8.0620    4.2547    1.5663 H   0  0  0  0  0
    9.0532    3.3246    2.7703 H   0  0  0  0  0
    7.0784    5.6015    3.4258 H   0  0  0  0  0
    8.0424    4.6567    4.6370 H   0  0  0  0  0
    6.1398    2.2664    0.7955 H   0  0  0  0  0
    4.0465    2.5444   -0.4670 H   0  0  0  0  0
    2.4735    5.0310    2.6700 H   0  0  0  0  0
    4.5585    4.7387    3.9504 H   0  0  0  0  0
    7.7085    0.9604    2.6577 H   0  0  0  0  0
    7.5594    0.0505    5.4690 H   0  0  0  0  0
    8.1597   -5.5824    3.6097 H   0  0  0  0  0
    8.6223   -4.1000    2.7945 H   0  0  0  0  0
    6.9230   -3.1744    1.1556 H   0  0  0  0  0
    3.7142   -5.5805    2.2799 H   0  0  0  0  0
    6.2582   -6.2058    5.3628 H   0  0  0  0  0
    6.2175   -8.5705    5.9469 H   0  0  0  0  0
    9.5829   -7.9889    8.5572 H   0  0  0  0  0
    9.7337   -5.6415    7.8700 H   0  0  0  0  0
   10.8008   -1.2985   10.2799 H   0  0  0  0  0
    7.5838   -3.9324   11.3701 H   0  0  0  0  0
    7.0754   -4.3468    8.9928 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 49  1  0  0  0
  9 50  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 27  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  2  0  0  0
 37 61  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 62  1  0  0  0
 40 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL589446

>  <PubChem CID>
46230572

>  <Formula>
C29H21Cl4N7O2

>  <Molecular Weight>
641.334000

>  <IUPAC Name>
5-(4-chlorophenyl)-N'-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carbohydrazide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1(C2=CC=C(C=C2)Cl)C(=O)NNC(=O)C3=NN(C(=C3CN4C=NC=N4)C5=CC=C(C=C5)Cl)C6=C(C=C(C=C6)Cl)Cl

>  <Isomeric SMILES>
C1CC1(C2=CC=C(C=C2)Cl)C(=O)NNC(=O)C3=NN(C(=C3CN4C=NC=N4)C5=CC=C(C=C5)Cl)C6=C(C=C(C=C6)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C29H21Cl4N7O2/c30-19-5-1-17(2-6-19)26-22(14-39-16-34-15-35-39)25(38-40(26)24-10-9-21(32)13-23(24)33)27(41)36-37-28(42)29(11-12-29)18-3-7-20(31)8-4-18/h1-10,13,15-16H,11-12,14H2,(H,36,41)(H,37,42)

>  <InChI Key>
AXWUMKBQZZWDTH-UHFFFAOYSA-N

