
 CHEMBL541216

 55 59  0  0  0  0  0  0  0  0999 V2000
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    0.1275   -2.7188    4.0349 C   0  0  0  0  0
    0.7683   -3.3252    3.1802 O   0  0  0  0  0
   -0.0900   -3.2581    5.3902 C   0  0  0  0  0
   -0.6042   -2.4896    6.3679 N   0  0  0  0  0
   -0.5754   -3.2442    7.4965 N   0  0  0  0  0
   -0.2322   -4.5585    7.1972 C   0  0  0  0  0
    0.1646   -4.5661    5.8671 C   0  0  0  0  0
    0.6847   -5.7741    5.1599 C   0  0  0  0  0
    1.9773   -6.3315    5.7765 C   0  0  0  0  0
    2.1200   -6.2163    7.3041 C   0  0  0  0  0
    0.8819   -6.6035    8.0935 C   0  0  0  0  0
   -0.2459   -5.7392    8.0714 C   0  0  0  0  0
   -1.4061   -6.0725    8.7848 C   0  0  0  0  0
   -1.4556   -7.2427    9.5379 C   0  0  0  0  0
   -0.3535   -8.0942    9.5710 C   0  0  0  0  0
    0.8058   -7.7827    8.8526 C   0  0  0  0  0
    2.1084   -8.9152    8.9362 Cl  0  0  0  0  0
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   -0.1322   -2.5490   11.1411 C   0  0  0  0  0
   -0.0550   -3.1571    9.8846 C   0  0  0  0  0
   -0.9688   -0.6384   12.8454 Cl  0  0  0  0  0
   -2.4896   -0.7134    7.7405 Cl  0  0  0  0  0
    1.0873   -0.6553   -0.3407 H   0  0  0  0  0
    0.3093    0.8523   -0.8231 H   0  0  0  0  0
   -1.3089   -1.0644   -0.6036 H   0  0  0  0  0
   -1.7115    0.2954    0.4436 H   0  0  0  0  0
   -1.9343   -1.7866    1.6973 H   0  0  0  0  0
   -0.3048   -2.2934    1.2433 H   0  0  0  0  0
    1.2735    0.3926    3.3231 H   0  0  0  0  0
    1.6714   -0.9623    2.2619 H   0  0  0  0  0
    0.3281    1.6775    1.4821 H   0  0  0  0  0
    1.9569    1.1568    1.0558 H   0  0  0  0  0
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   -0.0895   -6.5530    5.1988 H   0  0  0  0  0
    0.8506   -5.5860    4.0954 H   0  0  0  0  0
    2.0692   -7.3849    5.4821 H   0  0  0  0  0
    2.8340   -5.8146    5.3244 H   0  0  0  0  0
    2.9960   -6.7955    7.6136 H   0  0  0  0  0
    2.3891   -5.1845    7.5716 H   0  0  0  0  0
   -2.2898   -5.4395    8.7366 H   0  0  0  0  0
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   -0.4070   -9.0124   10.1522 H   0  0  0  0  0
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    0.4113   -2.9765   11.9808 H   0  0  0  0  0
    0.5966   -4.0227    9.7973 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8 10  1  0  0  0
  8  9  2  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 25  1  0  0  0
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 14 15  1  0  0  0
 15 16  1  0  0  0
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 15 45  1  0  0  0
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 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541216

>  <PubChem CID>
11576776

>  <Formula>
C24H23Cl3N4O

>  <Molecular Weight>
489.825000

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

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCN(CC1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC=C4Cl)C5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
C1CCN(CC1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC=C4Cl)C5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C24H23Cl3N4O/c25-15-10-11-21(20(27)14-15)31-23-17-7-5-9-19(26)16(17)6-4-8-18(23)22(28-31)24(32)29-30-12-2-1-3-13-30/h5,7,9-11,14H,1-4,6,8,12-13H2,(H,29,32)

>  <InChI Key>
CNFNNKXYJJHGKA-UHFFFAOYSA-N

