
 CHEMBL253747

 66 69  0  0  0  0  0  0  0  0999 V2000
    2.5850   -1.0866    1.3900 C   0  0  0  0  0
    1.2986   -1.7729    1.2513 N   0  0  0  0  0
    1.1682   -2.7252    0.1067 C   0  0  0  0  0
    2.5166   -3.1749   -0.4953 C   0  0  0  0  0
    2.9620   -2.5743   -1.4796 O   0  0  0  0  0
    3.2378   -4.2087    0.1010 N   0  0  0  0  0
    2.7274   -5.0786    1.1660 C   0  0  0  0  0
    2.5397   -6.5098    0.6544 C   0  0  0  0  0
    3.7843   -7.0468   -0.0695 C   0  0  0  0  0
    4.2429   -6.0567   -1.1594 C   0  0  0  0  0
    4.5199   -4.6560   -0.5369 C   0  0  0  0  0
    5.6894   -4.5455    0.4981 C   0  0  0  0  0
    7.0362   -4.9123    0.0604 N   0  0  0  0  0
    8.0149   -4.8595    1.1494 C   0  0  0  0  0
    9.3632   -4.8269    0.4401 C   0  0  0  0  0
    9.0404   -4.5073   -1.0145 C   0  0  0  0  0
    7.5880   -4.0586   -0.9903 C   0  0  0  0  0
    5.3005   -6.5810   -2.1152 C   0  0  0  0  0
    6.3292   -7.4442   -1.7155 C   0  0  0  0  0
    7.2805   -7.8975   -2.6336 C   0  0  0  0  0
    7.2126   -7.5043   -3.9677 C   0  0  0  0  0
    6.1973   -6.6488   -4.3845 C   0  0  0  0  0
    5.2531   -6.1875   -3.4650 C   0  0  0  0  0
    0.1442   -0.9643    1.3950 C   0  0  0  0  0
   -1.0924   -1.5544    1.7037 C   0  0  0  0  0
   -2.2505   -0.7879    1.8982 C   0  0  0  0  0
   -2.1978    0.5939    1.7371 C   0  0  0  0  0
   -0.9907    1.2041    1.4151 C   0  0  0  0  0
    0.1672    0.4338    1.2549 C   0  0  0  0  0
   -3.3792   -1.4955    2.2184 O   0  0  0  0  0
   -4.3690   -0.7738    2.9474 C   0  0  0  0  0
    2.5904   -0.4308    2.2694 H   0  0  0  0  0
    2.8310   -0.4963    0.4998 H   0  0  0  0  0
    3.3878   -1.8102    1.5606 H   0  0  0  0  0
    0.6203   -2.2512   -0.7190 H   0  0  0  0  0
    0.5736   -3.5955    0.3953 H   0  0  0  0  0
    1.7888   -4.7103    1.5809 H   0  0  0  0  0
    3.4437   -5.0644    1.9925 H   0  0  0  0  0
    2.2830   -7.1727    1.4870 H   0  0  0  0  0
    1.6928   -6.5291   -0.0434 H   0  0  0  0  0
    4.5813   -7.2280    0.6597 H   0  0  0  0  0
    3.5421   -8.0183   -0.5189 H   0  0  0  0  0
    3.3510   -5.9292   -1.7951 H   0  0  0  0  0
    4.7609   -3.9683   -1.3561 H   0  0  0  0  0
    5.4568   -5.1817    1.3584 H   0  0  0  0  0
    5.6951   -3.5166    0.8858 H   0  0  0  0  0
    7.9314   -5.7272    1.8113 H   0  0  0  0  0
    7.8999   -3.9511    1.7552 H   0  0  0  0  0
   10.0103   -4.0583    0.8763 H   0  0  0  0  0
    9.8829   -5.7885    0.5149 H   0  0  0  0  0
    9.7064   -3.7449   -1.4278 H   0  0  0  0  0
    9.1503   -5.4144   -1.6212 H   0  0  0  0  0
    7.5227   -2.9956   -0.7265 H   0  0  0  0  0
    7.1144   -4.2089   -1.9639 H   0  0  0  0  0
    6.4258   -7.7476   -0.6761 H   0  0  0  0  0
    8.0825   -8.5514   -2.3006 H   0  0  0  0  0
    7.9529   -7.8590   -4.6791 H   0  0  0  0  0
    6.1401   -6.3371   -5.4238 H   0  0  0  0  0
    4.4717   -5.5126   -3.8118 H   0  0  0  0  0
   -1.1561   -2.6303    1.8404 H   0  0  0  0  0
   -3.0805    1.2185    1.8427 H   0  0  0  0  0
   -0.9423    2.2825    1.2828 H   0  0  0  0  0
    1.0803    0.9570    0.9914 H   0  0  0  0  0
   -5.1212   -1.4910    3.2901 H   0  0  0  0  0
   -4.8758   -0.0428    2.3112 H   0  0  0  0  0
   -3.9381   -0.2930    3.8335 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 24  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  2  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253747

>  <PubChem CID>
44448733

>  <Formula>
C26H35N3O2

>  <Molecular Weight>
421.585000

>  <IUPAC Name>
2-(3-methoxy-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CC(=O)N1CCCC(C1CN2CCCC2)C3=CC=CC=C3)C4=CC(=CC=C4)OC

>  <Isomeric SMILES>
CN(CC(=O)N1CCC[C@@H]([C@@H]1CN2CCCC2)C3=CC=CC=C3)C4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C26H35N3O2/c1-27(22-12-8-13-23(18-22)31-2)20-26(30)29-17-9-14-24(21-10-4-3-5-11-21)25(29)19-28-15-6-7-16-28/h3-5,8,10-13,18,24-25H,6-7,9,14-17,19-20H2,1-2H3/t24-,25+/m1/s1

>  <InChI Key>
CRWQTOUUPSCJOR-RPBOFIJWSA-N

