
 CHEMBL61466

 65 68  0  0  0  0  0  0  0  0999 V2000
    4.3113    0.6631   -0.8624 C   0  0  0  0  0
    4.2060    0.0601   -2.2377 C   0  0  0  0  0
    3.6541   -1.2118   -2.4853 C   0  0  0  0  0
    3.7739   -1.7932   -3.7753 C   0  0  0  0  0
    4.3178   -1.0327   -4.8221 C   0  0  0  0  0
    4.7509    0.2698   -4.6030 C   0  0  0  0  0
    4.7092    0.8073   -3.3174 C   0  0  0  0  0
    3.4114   -3.2311   -4.0463 C   0  0  0  0  0
    3.0053   -2.0215   -1.4117 C   0  0  0  0  0
    3.5676   -3.0630   -1.0817 O   0  0  0  0  0
    1.7520   -1.6418   -0.9145 N   0  0  0  0  0
    1.2194   -0.2845   -0.8659 C   0  0  0  0  0
   -0.2936   -0.1859   -1.0485 C   0  0  0  0  0
   -1.1867   -1.3406   -0.4822 C   0  0  0  0  0
   -0.4068   -2.6834   -0.4612 C   0  0  0  0  0
    1.0532   -2.5808   -0.0467 C   0  0  0  0  0
   -2.3264   -1.4910   -1.5432 C   0  0  0  0  0
   -1.8329   -0.9565    0.8260 N   0  0  0  0  0
   -0.9053   -0.7255    1.9416 C   0  0  0  0  0
   -1.6133   -0.1476    3.1722 C   0  0  0  0  0
   -2.7599   -1.0372    3.6639 C   0  0  0  0  0
   -3.6794   -1.3465    2.4861 C   0  0  0  0  0
   -2.9081   -1.8757    1.2724 C   0  0  0  0  0
   -2.2183   -2.2783    4.2529 N   0  0  0  0  0
   -3.0406   -3.0843    5.0555 C   0  0  0  0  0
   -3.9372   -2.5814    6.0056 C   0  0  0  0  0
   -4.6188   -3.4405    6.8774 C   0  0  0  0  0
   -4.3922   -4.8125    6.8181 C   0  0  0  0  0
   -3.4846   -5.3319    5.9033 C   0  0  0  0  0
   -2.7997   -4.4657    5.0387 C   0  0  0  0  0
   -5.2180   -5.8662    7.9018 Cl  0  0  0  0  0
    3.5870    1.4742   -0.7487 H   0  0  0  0  0
    5.3166    1.0689   -0.7117 H   0  0  0  0  0
    4.1488   -0.0740   -0.0735 H   0  0  0  0  0
    4.4177   -1.4609   -5.8201 H   0  0  0  0  0
    5.1569    0.8529   -5.4250 H   0  0  0  0  0
    5.0970    1.8099   -3.1565 H   0  0  0  0  0
    2.3731   -3.4310   -3.7759 H   0  0  0  0  0
    4.0729   -3.8980   -3.4870 H   0  0  0  0  0
    3.5345   -3.4822   -5.1053 H   0  0  0  0  0
    1.6874    0.3403   -1.6284 H   0  0  0  0  0
    1.5109    0.1307    0.1061 H   0  0  0  0  0
   -0.6350    0.7858   -0.6636 H   0  0  0  0  0
   -0.4461   -0.1093   -2.1335 H   0  0  0  0  0
   -0.9057   -3.4254    0.1700 H   0  0  0  0  0
   -0.4215   -3.1135   -1.4727 H   0  0  0  0  0
    1.1899   -2.2468    0.9845 H   0  0  0  0  0
    1.5043   -3.5757   -0.1128 H   0  0  0  0  0
   -1.9162   -1.5863   -2.5561 H   0  0  0  0  0
   -2.9853   -0.6135   -1.5429 H   0  0  0  0  0
   -2.9291   -2.3902   -1.3860 H   0  0  0  0  0
   -0.1334   -0.0055    1.6571 H   0  0  0  0  0
   -0.4066   -1.6541    2.2346 H   0  0  0  0  0
   -0.8828    0.0055    3.9765 H   0  0  0  0  0
   -2.0150    0.8437    2.9215 H   0  0  0  0  0
   -3.3121   -0.4683    4.4195 H   0  0  0  0  0
   -4.4512   -2.0726    2.7689 H   0  0  0  0  0
   -4.2093   -0.4291    2.1951 H   0  0  0  0  0
   -2.5076   -2.8684    1.5045 H   0  0  0  0  0
   -3.6632   -2.0060    0.4930 H   0  0  0  0  0
   -1.3711   -2.0875    4.7894 H   0  0  0  0  0
   -4.1074   -1.5155    6.1095 H   0  0  0  0  0
   -5.3084   -3.0296    7.6095 H   0  0  0  0  0
   -3.2913   -6.4005    5.8594 H   0  0  0  0  0
   -2.0821   -4.8779    4.3389 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  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL61466

>  <PubChem CID>
3008908

>  <Formula>
C26H34ClN3O

>  <Molecular Weight>
440.028000

>  <IUPAC Name>
[4-[4-(4-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)NC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)NC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C26H34ClN3O/c1-19-5-4-6-20(2)24(19)25(31)29-17-13-26(3,14-18-29)30-15-11-23(12-16-30)28-22-9-7-21(27)8-10-22/h4-10,23,28H,11-18H2,1-3H3

>  <InChI Key>
AQZFFMQBFOQLGR-UHFFFAOYSA-N

