
 CHEMBL137502

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.8398   -0.3615    2.4526 C   0  0  0  0  0
   -0.0759    0.9021    2.1844 C   0  0  0  0  0
    0.6446   -0.4243    2.1828 C   0  0  0  0  0
    1.1370   -1.0350    0.9018 C   0  0  0  0  0
    2.6026   -0.9913    0.8209 N   0  0  0  0  0
    3.1064   -1.8553   -0.2583 C   0  0  0  0  0
    2.8395   -1.3057   -1.6612 C   0  0  0  0  0
    3.3761    0.1228   -1.8415 C   0  0  0  0  0
    2.9182    1.0133   -0.6769 C   0  0  0  0  0
    3.1528    0.3655    0.6913 C   0  0  0  0  0
    4.9053    0.1775   -2.0306 C   0  0  0  0  0
    5.2522   -0.6652   -3.1311 O   0  0  0  0  0
    6.4457   -0.4756   -3.7796 C   0  0  0  0  0
    7.3825    0.4939   -3.4430 C   0  0  0  0  0
    8.5170    0.6010   -4.2260 C   0  0  0  0  0
    8.7807   -0.1850   -5.2893 N   0  0  0  0  0
    7.8918   -1.1403   -5.6018 C   0  0  0  0  0
    8.1578   -1.9687   -6.6853 C   0  0  0  0  0
    7.2873   -2.9935   -7.0636 C   0  0  0  0  0
    6.1167   -3.2011   -6.3489 C   0  0  0  0  0
    5.8217   -2.3764   -5.2634 C   0  0  0  0  0
    6.6991   -1.3372   -4.8740 C   0  0  0  0  0
    1.5946    3.8505    1.4529 O   0  0  0  0  0
   -1.1760   -0.5474    3.4667 H   0  0  0  0  0
   -1.5225   -0.7164    1.6890 H   0  0  0  0  0
    0.1029    1.5699    3.0183 H   0  0  0  0  0
   -0.2414    1.4006    1.2364 H   0  0  0  0  0
    1.2760   -0.6757    3.0285 H   0  0  0  0  0
    0.6555   -0.5666    0.0357 H   0  0  0  0  0
    0.8112   -2.0829    0.9136 H   0  0  0  0  0
    2.6743   -2.8601   -0.1707 H   0  0  0  0  0
    4.1859   -1.9955   -0.1202 H   0  0  0  0  0
    3.2676   -1.9847   -2.4071 H   0  0  0  0  0
    1.7589   -1.3017   -1.8520 H   0  0  0  0  0
    2.9360    0.5150   -2.7686 H   0  0  0  0  0
    3.4331    1.9809   -0.7140 H   0  0  0  0  0
    1.8501    1.2329   -0.7955 H   0  0  0  0  0
    4.2327    0.3126    0.8810 H   0  0  0  0  0
    2.7662    1.0206    1.4800 H   0  0  0  0  0
    5.4389   -0.1681   -1.1390 H   0  0  0  0  0
    5.1725    1.2210   -2.2308 H   0  0  0  0  0
    7.2658    1.1690   -2.6065 H   0  0  0  0  0
    9.2724    1.3525   -4.0132 H   0  0  0  0  0
    9.0742   -1.8125   -7.2499 H   0  0  0  0  0
    7.5308   -3.6262   -7.9146 H   0  0  0  0  0
    5.4345   -3.9984   -6.6293 H   0  0  0  0  0
    4.9018   -2.5488   -4.7092 H   0  0  0  0  0
    1.5472    3.6561    2.4011 H   0  0  0  0  0
    0.6655    3.8848    1.1778 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137502

>  <PubChem CID>
44357970

>  <Formula>
C19H26N2O2

>  <Molecular Weight>
314.429000

>  <IUPAC Name>
4-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]quinoline;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CN2CCC(CC2)COC3=CC=NC4=CC=CC=C43.O

>  <Isomeric SMILES>
C1CC1CN2CCC(CC2)COC3=CC=NC4=CC=CC=C43.O

>  <InChI Std. ID>
InChI=1S/C19H24N2O.H2O/c1-2-4-18-17(3-1)19(7-10-20-18)22-14-16-8-11-21(12-9-16)13-15-5-6-15;/h1-4,7,10,15-16H,5-6,8-9,11-14H2;1H2

>  <InChI Key>
BGVKYMWAEFTFLZ-UHFFFAOYSA-N

