
 CHEMBL488031

 65 68  0  0  0  0  0  0  0  0999 V2000
    5.0773   -2.4990   -1.4968 C   0  0  0  0  0
    4.7212   -1.1259   -0.9944 C   0  0  0  0  0
    5.5250   -0.0489   -1.4140 C   0  0  0  0  0
    5.2890    1.2490   -0.9653 C   0  0  0  0  0
    4.2608    1.4895   -0.0638 C   0  0  0  0  0
    3.4637    0.4347    0.3759 C   0  0  0  0  0
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    2.6843   -1.9962    0.3633 C   0  0  0  0  0
    3.1420   -2.5750    1.7112 C   0  0  0  0  0
    2.8498   -1.9386    2.9309 C   0  0  0  0  0
    3.2605   -2.4955    4.1443 C   0  0  0  0  0
    3.9844   -3.6853    4.1518 C   0  0  0  0  0
    4.2959   -4.3261    2.9564 C   0  0  0  0  0
    3.8738   -3.7759    1.7438 C   0  0  0  0  0
    4.4902   -4.3724    5.6457 Cl  0  0  0  0  0
    1.2510   -1.5543    0.3727 N   0  0  0  0  0
    0.8077   -1.0281   -0.9446 C   0  0  0  0  0
    0.6768   -2.0835   -2.0547 C   0  0  0  0  0
   -0.1691   -3.2065   -1.6449 N   0  0  0  0  0
    0.1297   -3.7506   -0.3186 C   0  0  0  0  0
    0.3139   -2.6435    0.7406 C   0  0  0  0  0
   -0.7532   -4.0678   -2.5599 C   0  0  0  0  0
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   -1.7312   -4.2039   -4.8380 C   0  0  0  0  0
   -2.5979   -3.2209   -5.6382 C   0  0  0  0  0
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   -2.3388   -4.0508   -8.0215 C   0  0  0  0  0
   -1.6587   -5.4152   -7.9976 C   0  0  0  0  0
   -1.2414   -5.9574   -6.6340 C   0  0  0  0  0
   -0.6589   -4.9232   -5.6730 C   0  0  0  0  0
    5.8110   -2.4491   -2.3097 H   0  0  0  0  0
    4.2047   -3.0182   -1.9003 H   0  0  0  0  0
    5.5245   -3.0868   -0.6905 H   0  0  0  0  0
    6.3522   -0.2173   -2.1025 H   0  0  0  0  0
    5.9124    2.0674   -1.3131 H   0  0  0  0  0
    4.0734    2.4991    0.2942 H   0  0  0  0  0
    2.6546    0.6491    1.0724 H   0  0  0  0  0
    2.7475   -2.8127   -0.3611 H   0  0  0  0  0
    2.2765   -1.0136    2.9382 H   0  0  0  0  0
    3.0101   -1.9979    5.0777 H   0  0  0  0  0
    4.8639   -5.2526    2.9595 H   0  0  0  0  0
    4.1178   -4.2994    0.8218 H   0  0  0  0  0
    1.4454   -0.2113   -1.2974 H   0  0  0  0  0
   -0.1768   -0.5617   -0.7946 H   0  0  0  0  0
    0.2862   -1.5961   -2.9539 H   0  0  0  0  0
    1.6552   -2.4929   -2.3277 H   0  0  0  0  0
   -0.6854   -4.4137   -0.0073 H   0  0  0  0  0
    1.0341   -4.3648   -0.4034 H   0  0  0  0  0
   -0.6686   -2.1796    0.9152 H   0  0  0  0  0
    0.5735   -3.1013    1.7021 H   0  0  0  0  0
   -1.3467   -2.4996   -3.6473 H   0  0  0  0  0
   -2.3916   -4.9525   -4.3825 H   0  0  0  0  0
   -1.9969   -2.3513   -5.9365 H   0  0  0  0  0
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   -2.0918   -6.4667   -6.1639 H   0  0  0  0  0
   -0.4898   -6.7380   -6.8074 H   0  0  0  0  0
    0.0115   -5.4590   -4.9883 H   0  0  0  0  0
   -0.0268   -4.2024   -6.2057 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  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
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 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
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 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 31  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL488031

>  <PubChem CID>
44560243

>  <Formula>
C26H34ClN3O

>  <Molecular Weight>
440.028000

>  <IUPAC Name>
4-[(4-chlorophenyl)-(2-methylphenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=CC=C1C(C2=CC=C(C=C2)Cl)N3CCN(CC3)C(=O)NC4CCCCCC4

>  <Isomeric SMILES>
CC1=CC=CC=C1C(C2=CC=C(C=C2)Cl)N3CCN(CC3)C(=O)NC4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C26H34ClN3O/c1-20-8-6-7-11-24(20)25(21-12-14-22(27)15-13-21)29-16-18-30(19-17-29)26(31)28-23-9-4-2-3-5-10-23/h6-8,11-15,23,25H,2-5,9-10,16-19H2,1H3,(H,28,31)

>  <InChI Key>
AMOQRGVXFGDBST-UHFFFAOYSA-N

