
 CHEMBL271704

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.0350   -1.6152   -0.9744 C   0  0  0  0  0
    2.6611   -0.5988   -0.0244 C   0  0  0  0  0
    3.4103    0.4562   -0.7231 N   0  0  0  0  0
    4.1354    1.3021    0.2616 C   0  0  0  0  0
    4.9248    2.4639   -0.3931 C   0  0  0  0  0
    4.0214    3.2837   -1.2309 N   0  0  0  0  0
    3.3023    2.4675   -2.2282 C   0  0  0  0  0
    2.5235    1.3305   -1.5281 C   0  0  0  0  0
    4.6099    4.4788   -1.6841 C   0  0  0  0  0
    4.6548    5.6322   -0.8683 C   0  0  0  0  0
    5.1913    6.8435   -1.3348 C   0  0  0  0  0
    5.7020    6.9379   -2.6271 C   0  0  0  0  0
    5.7030    5.7963   -3.4318 C   0  0  0  0  0
    5.1644    4.5895   -2.9680 C   0  0  0  0  0
    6.2152    8.1241   -3.1928 N   0  0  0  0  0
    6.2243    9.3824   -2.6385 C   0  0  0  0  0
    5.7835    9.7210   -1.5512 O   0  0  0  0  0
    6.8246   10.4020   -3.5486 C   0  0  0  0  0
    5.9343   11.4127   -4.2249 C   0  0  0  0  0
    6.8838   11.8684   -3.1458 C   0  0  0  0  0
    8.1624   12.6214   -3.4402 C   0  0  0  0  0
    9.2519   12.5194   -2.5571 C   0  0  0  0  0
   10.4516   13.1964   -2.7914 C   0  0  0  0  0
   10.5895   13.9926   -3.9237 C   0  0  0  0  0
    9.5252   14.1184   -4.8115 C   0  0  0  0  0
    8.3240   13.4462   -4.5652 C   0  0  0  0  0
    3.9914    5.6284    0.7360 Cl  0  0  0  0  0
    1.6238   -2.4548   -0.4044 H   0  0  0  0  0
    2.7783   -2.0160   -1.6720 H   0  0  0  0  0
    1.2140   -1.1813   -1.5529 H   0  0  0  0  0
    3.3516   -1.1517    0.6252 H   0  0  0  0  0
    1.8833   -0.1739    0.6225 H   0  0  0  0  0
    4.8470    0.6815    0.8196 H   0  0  0  0  0
    3.4262    1.7230    0.9877 H   0  0  0  0  0
    5.3820    3.0614    0.4043 H   0  0  0  0  0
    5.7380    2.0552   -1.0075 H   0  0  0  0  0
    2.5888    3.0907   -2.7811 H   0  0  0  0  0
    3.9999    2.0203   -2.9477 H   0  0  0  0  0
    1.7397    1.7660   -0.8941 H   0  0  0  0  0
    2.0306    0.7474   -2.3130 H   0  0  0  0  0
    5.1850    7.6997   -0.6673 H   0  0  0  0  0
    6.1066    5.8247   -4.4409 H   0  0  0  0  0
    5.1924    3.7339   -3.6360 H   0  0  0  0  0
    6.5693    8.0473   -4.1385 H   0  0  0  0  0
    7.6649   10.0370   -4.1330 H   0  0  0  0  0
    4.8762   11.4152   -3.9802 H   0  0  0  0  0
    6.1390   11.6482   -5.2610 H   0  0  0  0  0
    6.4105   12.1372   -2.2014 H   0  0  0  0  0
    9.1591   11.9038   -1.6638 H   0  0  0  0  0
   11.2740   13.1022   -2.0869 H   0  0  0  0  0
   11.5213   14.5194   -4.1102 H   0  0  0  0  0
    9.6250   14.7436   -5.6945 H   0  0  0  0  0
    7.5038   13.5736   -5.2675 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
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 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL271704

>  <PubChem CID>
44455159

>  <Formula>
C22H26ClN3O

>  <Molecular Weight>
383.920000

>  <IUPAC Name>
(1S,2S)-N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylcyclopropane-1-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3CC3C4=CC=CC=C4)Cl

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)[C@H]3C[C@@H]3C4=CC=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H26ClN3O/c1-2-25-10-12-26(13-11-25)21-9-8-17(14-20(21)23)24-22(27)19-15-18(19)16-6-4-3-5-7-16/h3-9,14,18-19H,2,10-13,15H2,1H3,(H,24,27)/t18-,19+/m1/s1

>  <InChI Key>
IKOHDVPRNAINBB-MOPGFXCFSA-N

