
 CHEMBL302075

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.7598    0.9990   -0.4438 C   0  0  0  0  0
   -0.7859    1.0516   -0.4099 C   0  0  0  0  0
   -1.3305   -0.2585   -0.8283 N   0  0  0  0  0
   -0.8142   -1.3736   -0.0119 C   0  0  0  0  0
    0.7368   -1.3674   -0.0189 C   0  0  0  0  0
    1.3734   -0.0831    0.3661 N   0  0  0  0  0
    1.2881    0.1458    1.8137 C   0  0  0  0  0
    2.0975    1.3500    2.1980 C   0  0  0  0  0
    1.4124    2.6648    2.4586 C   0  0  0  0  0
    2.0510    1.9189    3.6072 C   0  0  0  0  0
    3.3414    2.4014    4.2379 C   0  0  0  0  0
    3.7176    3.7557    4.2548 C   0  0  0  0  0
    4.9180    4.1771    4.8345 C   0  0  0  0  0
    5.7647    3.2496    5.4321 C   0  0  0  0  0
    5.4109    1.9042    5.4468 C   0  0  0  0  0
    4.2147    1.4883    4.8536 C   0  0  0  0  0
   -2.6843   -0.2436   -1.1908 C   0  0  0  0  0
   -3.1222    0.3442   -2.4054 C   0  0  0  0  0
   -4.4732    0.3562   -2.7713 C   0  0  0  0  0
   -5.4155   -0.2305   -1.9376 C   0  0  0  0  0
   -5.0213   -0.8257   -0.7446 C   0  0  0  0  0
   -3.6703   -0.8301   -0.3782 C   0  0  0  0  0
   -7.0756   -0.2332   -2.3873 Cl  0  0  0  0  0
   -2.0056    1.0133   -3.5545 Cl  0  0  0  0  0
    1.0739    0.8447   -1.4853 H   0  0  0  0  0
    1.1687    1.9773   -0.1714 H   0  0  0  0  0
   -1.1151    1.8663   -1.0629 H   0  0  0  0  0
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   -1.1749   -1.2956    1.0207 H   0  0  0  0  0
   -1.1566   -2.3314   -0.4221 H   0  0  0  0  0
    1.1095   -2.1802    0.6163 H   0  0  0  0  0
    1.0751   -1.6099   -1.0353 H   0  0  0  0  0
    1.7278   -0.7129    2.3364 H   0  0  0  0  0
    0.2534    0.2351    2.1632 H   0  0  0  0  0
    3.0630    1.3614    1.7004 H   0  0  0  0  0
    0.3290    2.7073    2.4391 H   0  0  0  0  0
    1.8848    3.5476    2.0452 H   0  0  0  0  0
    1.3561    1.4479    4.3007 H   0  0  0  0  0
    3.0710    4.5038    3.8034 H   0  0  0  0  0
    5.1874    5.2301    4.8172 H   0  0  0  0  0
    6.6971    3.5754    5.8855 H   0  0  0  0  0
    6.0653    1.1754    5.9172 H   0  0  0  0  0
    3.9578    0.4314    4.8712 H   0  0  0  0  0
   -4.7809    0.8066   -3.7108 H   0  0  0  0  0
   -5.7567   -1.2907   -0.0925 H   0  0  0  0  0
   -3.4063   -1.2941    0.5680 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
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  4 30  1  0  0  0
  5  6  1  0  0  0
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  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 18 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL302075

>  <PubChem CID>
9820304

>  <Formula>
C20H22Cl2N2

>  <Molecular Weight>
361.310000

>  <IUPAC Name>
1-(2,4-dichlorophenyl)-4-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperazine

>  <XlogP>
5.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1CC2CC2C3=CC=CC=C3)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1C[C@H]2C[C@@H]2C3=CC=CC=C3)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H22Cl2N2/c21-17-6-7-20(19(22)13-17)24-10-8-23(9-11-24)14-16-12-18(16)15-4-2-1-3-5-15/h1-7,13,16,18H,8-12,14H2/t16-,18-/m1/s1

>  <InChI Key>
AOSAPZYJOHCROI-SJLPKXTDSA-N

