
 CHEMBL518505

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.6992    5.6786   -1.6746 C   0  0  0  0  0
    3.5009    6.1599   -0.8649 C   0  0  0  0  0
    3.1811    5.3246    0.3721 C   0  0  0  0  0
    2.5957    3.9535    0.0350 C   0  0  0  0  0
    3.6309    2.8431   -0.1932 C   0  0  0  0  0
    4.8614    3.2256   -1.0275 C   0  0  0  0  0
    4.6186    4.2289   -2.1516 C   0  0  0  0  0
    4.0862    2.3101    1.0903 N   0  0  0  0  0
    3.6397    1.1246    1.6287 C   0  0  0  0  0
    2.8637    0.3764    1.0469 O   0  0  0  0  0
    4.2167    0.7640    2.9183 C   0  0  0  0  0
    4.6622    1.5546    3.9835 C   0  0  0  0  0
    5.1717    0.6546    4.9354 N   0  0  0  0  0
    5.1137   -0.6277    4.4819 N   0  0  0  0  0
    4.4739   -0.5564    3.3219 C   0  0  0  0  0
    5.8376    0.8770    6.1804 C   0  0  0  0  0
    5.4788    1.8526    7.1196 C   0  0  0  0  0
    6.2822    2.0625    8.2520 C   0  0  0  0  0
    7.3991    1.2634    8.4840 C   0  0  0  0  0
    7.7149    0.2317    7.6101 C   0  0  0  0  0
    6.9367    0.0366    6.4675 C   0  0  0  0  0
    8.3690    1.5278    9.8792 Cl  0  0  0  0  0
    3.9660    2.6875    7.1220 Cl  0  0  0  0  0
    4.6743    3.0178    4.0806 C   0  0  0  0  0
    3.4762    3.7313    3.9069 C   0  0  0  0  0
    3.4617    5.1270    3.9511 C   0  0  0  0  0
    4.6489    5.8194    4.1679 C   0  0  0  0  0
    5.8476    5.1294    4.3418 C   0  0  0  0  0
    5.8629    3.7316    4.2882 C   0  0  0  0  0
    4.6360    7.7083    4.2033 Br  0  0  0  0  0
    4.7937    6.3276   -2.5542 H   0  0  0  0  0
    5.6160    5.8259   -1.0899 H   0  0  0  0  0
    2.6185    6.2123   -1.5144 H   0  0  0  0  0
    3.7026    7.1893   -0.5424 H   0  0  0  0  0
    4.0655    5.2338    1.0109 H   0  0  0  0  0
    2.4295    5.8767    0.9506 H   0  0  0  0  0
    1.9264    3.6505    0.8512 H   0  0  0  0  0
    1.9561    4.0406   -0.8528 H   0  0  0  0  0
    3.1083    2.0358   -0.7222 H   0  0  0  0  0
    5.6649    3.5992   -0.3786 H   0  0  0  0  0
    5.2591    2.3004   -1.4665 H   0  0  0  0  0
    5.4119    4.0891   -2.8971 H   0  0  0  0  0
    3.6716    4.0326   -2.6664 H   0  0  0  0  0
    4.7455    2.8652    1.6166 H   0  0  0  0  0
    4.2667   -1.4697    2.7765 H   0  0  0  0  0
    6.0133    2.8276    8.9773 H   0  0  0  0  0
    8.5628   -0.4212    7.8035 H   0  0  0  0  0
    7.2156   -0.7684    5.7864 H   0  0  0  0  0
    2.5393    3.2032    3.7338 H   0  0  0  0  0
    2.5242    5.6577    3.8052 H   0  0  0  0  0
    6.7748    5.6700    4.5158 H   0  0  0  0  0
    6.8108    3.2130    4.4113 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL518505

>  <PubChem CID>
25186238

>  <Formula>
C23H22BrCl2N3O

>  <Molecular Weight>
507.253000

>  <IUPAC Name>
5-(4-bromophenyl)-N-cycloheptyl-1-(2,4-dichlorophenyl)pyrazole-4-carboxamide

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCCC(CC1)NC(=O)C2=C(N(N=C2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
C1CCCC(CC1)NC(=O)C2=C(N(N=C2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C23H22BrCl2N3O/c24-16-9-7-15(8-10-16)22-19(23(30)28-18-5-3-1-2-4-6-18)14-27-29(22)21-12-11-17(25)13-20(21)26/h7-14,18H,1-6H2,(H,28,30)

>  <InChI Key>
AFAUSGRZFUVSQG-UHFFFAOYSA-N

