
 CHEMBL387112

 54 58  0  0  0  0  0  0  0  0999 V2000
    8.1927   -2.2337   -0.1288 C   0  0  0  0  0
    7.0130   -1.4420   -0.0865 O   0  0  0  0  0
    7.1420   -0.1321   -0.4537 C   0  0  0  0  0
    8.2170    0.4290   -1.1412 C   0  0  0  0  0
    8.2249    1.7999   -1.4412 C   0  0  0  0  0
    7.1690    2.6260   -1.0423 C   0  0  0  0  0
    6.0811    2.0488   -0.3855 C   0  0  0  0  0
    6.0668    0.6802   -0.1004 C   0  0  0  0  0
    7.2679    4.0025   -1.3203 N   0  0  0  0  0
    6.4660    5.0136   -0.8227 C   0  0  0  0  0
    5.5204    4.8653   -0.0549 O   0  0  0  0  0
    6.8832    6.3576   -1.2764 C   0  0  0  0  0
    7.8886    6.5184   -2.1552 N   0  0  0  0  0
    8.0080    7.8601   -2.3494 N   0  0  0  0  0
    7.0516    8.5576   -1.6177 C   0  0  0  0  0
    6.3475    7.6103   -0.8882 C   0  0  0  0  0
    5.2366    7.9405    0.0549 C   0  0  0  0  0
    5.6723    8.8200    1.2361 C   0  0  0  0  0
    6.7480    9.8821    0.9563 C   0  0  0  0  0
    6.5834   10.6429   -0.3430 C   0  0  0  0  0
    6.7743    9.9999   -1.5905 C   0  0  0  0  0
    6.5949   10.7246   -2.7767 C   0  0  0  0  0
    6.2707   12.0826   -2.7318 C   0  0  0  0  0
    6.1052   12.7169   -1.5030 C   0  0  0  0  0
    6.2550   12.0065   -0.3131 C   0  0  0  0  0
    5.7042   14.3892   -1.4525 Cl  0  0  0  0  0
    9.1015    8.3706   -3.1150 C   0  0  0  0  0
    9.6341    7.6792   -4.2201 C   0  0  0  0  0
   10.7253    8.2136   -4.9224 C   0  0  0  0  0
   11.2886    9.4246   -4.5327 C   0  0  0  0  0
   10.7788   10.1148   -3.4403 C   0  0  0  0  0
    9.6964    9.5882   -2.7300 C   0  0  0  0  0
   12.6193   10.0730   -5.4077 Cl  0  0  0  0  0
    8.9629    6.2302   -4.8920 Cl  0  0  0  0  0
    7.9648   -3.1954    0.3413 H   0  0  0  0  0
    9.0064   -1.7710    0.4401 H   0  0  0  0  0
    8.4935   -2.4291   -1.1625 H   0  0  0  0  0
    9.0633   -0.1708   -1.4587 H   0  0  0  0  0
    9.0809    2.2131   -1.9690 H   0  0  0  0  0
    5.2155    2.6304   -0.0855 H   0  0  0  0  0
    5.2109    0.2513    0.4154 H   0  0  0  0  0
    8.0455    4.3335   -1.8862 H   0  0  0  0  0
    4.4547    8.4665   -0.5096 H   0  0  0  0  0
    4.7506    7.0450    0.4499 H   0  0  0  0  0
    4.7768    9.3111    1.6382 H   0  0  0  0  0
    6.0465    8.1734    2.0408 H   0  0  0  0  0
    6.7674   10.5824    1.8015 H   0  0  0  0  0
    7.7422    9.4148    0.9602 H   0  0  0  0  0
    6.6864   10.2387   -3.7457 H   0  0  0  0  0
    6.1361   12.6356   -3.6579 H   0  0  0  0  0
    6.1118   12.5147    0.6379 H   0  0  0  0  0
   11.1269    7.6890   -5.7867 H   0  0  0  0  0
   11.2230   11.0568   -3.1264 H   0  0  0  0  0
    9.3667   10.1343   -1.8493 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 51  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 34  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL387112

>  <PubChem CID>
11613200

>  <Formula>
C26H20Cl3N3O2

>  <Molecular Weight>
512.815000

>  <IUPAC Name>
8-chloro-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[2,3]cyclohepta[2,4-b]pyrazole-3-carboxamide

>  <XlogP>
7.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC(=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C26H20Cl3N3O2/c1-34-19-9-7-18(8-10-19)30-26(33)24-21-4-2-3-15-13-16(27)5-11-20(15)25(21)32(31-24)23-12-6-17(28)14-22(23)29/h5-14H,2-4H2,1H3,(H,30,33)

>  <InChI Key>
IXUMIDLZWMKIPM-UHFFFAOYSA-N

