
 CHEMBL3186564

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.4671    0.4153   -2.7700 C   0  0  0  0  0
    3.9121   -0.0688   -1.4550 C   0  0  0  0  0
    3.3412    0.7510   -0.4391 C   0  0  0  0  0
    2.9957    0.0623    0.7578 C   0  0  0  0  0
    3.1284   -1.3204    0.9242 C   0  0  0  0  0
    3.6302   -2.0990   -0.0949 C   0  0  0  0  0
    4.0217   -1.4750   -1.2707 C   0  0  0  0  0
    2.6600   -2.0554    2.4101 Cl  0  0  0  0  0
    3.1515    2.1694   -0.5173 N   0  0  0  0  0
    2.2923    2.7460    0.5711 C   0  0  0  0  0
    2.0540    4.2537    0.4590 C   0  0  0  0  0
    1.5502    4.5832   -0.8679 N   0  0  0  0  0
    2.5598    4.2723   -1.8687 C   0  0  0  0  0
    2.9053    2.7631   -1.8666 C   0  0  0  0  0
    0.2387    4.9997   -0.9900 C   0  0  0  0  0
   -0.4317    5.1779    0.0349 O   0  0  0  0  0
   -0.2898    5.3302   -2.2350 N   0  0  0  0  0
   -1.5825    6.0409   -2.2223 C   0  0  0  0  0
   -1.3806    7.5249   -2.1075 C   0  0  0  0  0
   -1.6479    8.4399   -3.2773 C   0  0  0  0  0
   -2.5870    8.4316   -2.1052 C   0  0  0  0  0
   -0.0360    4.6486   -3.4525 C   0  0  0  0  0
   -0.0564    3.2559   -3.5261 C   0  0  0  0  0
    0.1859    2.6198   -4.7482 C   0  0  0  0  0
    0.4560    3.3652   -5.8996 C   0  0  0  0  0
    0.4327    4.7573   -5.8353 C   0  0  0  0  0
    0.1750    5.3958   -4.6183 C   0  0  0  0  0
    0.6967    2.6278   -7.0262 O   0  0  0  0  0
    1.4053    3.2912   -8.0677 C   0  0  0  0  0
    3.6636    0.7512   -3.4313 H   0  0  0  0  0
    4.9881   -0.3837   -3.3112 H   0  0  0  0  0
    5.2156    1.1957   -2.6078 H   0  0  0  0  0
    2.5945    0.5864    1.6180 H   0  0  0  0  0
    3.7360   -3.1731    0.0192 H   0  0  0  0  0
    4.4395   -2.0989   -2.0600 H   0  0  0  0  0
    2.7746    2.5962    1.5439 H   0  0  0  0  0
    1.3147    2.2457    0.5631 H   0  0  0  0  0
    1.3764    4.5766    1.2554 H   0  0  0  0  0
    2.9947    4.7988    0.6099 H   0  0  0  0  0
    2.3024    4.6170   -2.8667 H   0  0  0  0  0
    3.4609    4.8395   -1.5977 H   0  0  0  0  0
    2.1039    2.2009   -2.3516 H   0  0  0  0  0
    3.8081    2.7062   -2.4729 H   0  0  0  0  0
   -2.1866    5.6938   -1.3754 H   0  0  0  0  0
   -2.1652    5.7959   -3.1203 H   0  0  0  0  0
   -0.5897    7.7830   -1.4115 H   0  0  0  0  0
   -2.0051    8.0129   -4.2076 H   0  0  0  0  0
   -1.0019    9.3009   -3.4036 H   0  0  0  0  0
   -2.5751    9.2826   -1.4333 H   0  0  0  0  0
   -3.5681    7.9889   -2.2378 H   0  0  0  0  0
   -0.2738    2.6569   -2.6452 H   0  0  0  0  0
    0.1710    1.5341   -4.8018 H   0  0  0  0  0
    0.6003    5.3746   -6.7121 H   0  0  0  0  0
    0.1761    6.4819   -4.5790 H   0  0  0  0  0
    1.6321    2.5512   -8.8413 H   0  0  0  0  0
    2.3560    3.6950   -7.7023 H   0  0  0  0  0
    0.7958    4.0743   -8.5293 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3186564

>  <PubChem CID>
71768336

>  <Formula>
C23H28ClN3O2

>  <Molecular Weight>
413.946000

>  <IUPAC Name>
4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C(=O)N(CC3CC3)C4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C(=O)N(CC3CC3)C4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C23H28ClN3O2/c1-17-3-6-19(24)15-22(17)25-11-13-26(14-12-25)23(28)27(16-18-4-5-18)20-7-9-21(29-2)10-8-20/h3,6-10,15,18H,4-5,11-14,16H2,1-2H3

>  <InChI Key>
BEPQSDSOUDZNBE-UHFFFAOYSA-N

