
 CHEMBL439609

 52 53  0  0  0  0  0  0  0  0999 V2000
    6.9572    0.9428    0.5307 C   0  0  0  0  0
    5.8825    1.7836    1.0558 N   0  0  0  0  0
    6.1590    2.4041    2.3551 C   0  0  0  0  0
    5.0807    2.5052    0.1564 C   0  0  0  0  0
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    3.4113    3.9324   -1.6561 C   0  0  0  0  0
    4.4217    3.1046   -2.1299 C   0  0  0  0  0
    5.2319    2.3956   -1.2366 C   0  0  0  0  0
    2.2460    4.8272    0.3088 O   0  0  0  0  0
    1.1409    5.2043   -0.5173 C   0  0  0  0  0
    0.1769    6.0949    0.2864 C   0  0  0  0  0
   -0.9711    6.5945   -0.6056 C   0  0  0  0  0
   -2.0589    5.5349   -0.8218 C   0  0  0  0  0
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   -1.4866    4.4028    1.2247 C   0  0  0  0  0
   -0.3747    5.4039    1.5439 C   0  0  0  0  0
   -3.4152    5.9424    1.1451 C   0  0  0  0  0
   -4.1059    5.3341    2.3300 C   0  0  0  0  0
   -3.5771    5.5447    3.7287 C   0  0  0  0  0
   -4.8445    6.2255    3.2994 C   0  0  0  0  0
   -0.9504   -0.8376    4.1228 O   0  0  0  0  0
    6.5737    0.2055   -0.1829 H   0  0  0  0  0
    7.4285    0.3662    1.3346 H   0  0  0  0  0
    7.7350    1.5488    0.0534 H   0  0  0  0  0
    6.8480    1.7882    2.9424 H   0  0  0  0  0
    5.2511    2.4970    2.9577 H   0  0  0  0  0
    6.6207    3.3882    2.2274 H   0  0  0  0  0
    3.8358    3.4553    1.6601 H   0  0  0  0  0
    2.8150    4.4730   -2.3798 H   0  0  0  0  0
    4.5868    3.0071   -3.1993 H   0  0  0  0  0
    5.9994    1.7632   -1.6709 H   0  0  0  0  0
    0.6339    4.3047   -0.8846 H   0  0  0  0  0
    1.4988    5.7953   -1.3681 H   0  0  0  0  0
    0.7582    6.9633    0.6258 H   0  0  0  0  0
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   -0.7618    6.1705    2.2248 H   0  0  0  0  0
    0.4257    4.8947    2.0919 H   0  0  0  0  0
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   -2.8460    6.8274    1.4504 H   0  0  0  0  0
   -4.5736    4.3854    2.0895 H   0  0  0  0  0
   -2.6956    6.1597    3.8671 H   0  0  0  0  0
   -3.6504    4.7165    4.4245 H   0  0  0  0  0
   -5.7784    5.8616    3.7132 H   0  0  0  0  0
   -4.8170    7.2979    3.1459 H   0  0  0  0  0
   -1.1017   -1.4202    3.3633 H   0  0  0  0  0
   -0.6554   -0.0062    3.7208 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
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  5 29  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
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 11 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL439609

>  <PubChem CID>
44357865

>  <Formula>
C18H30N2O2

>  <Molecular Weight>
306.450000

>  <IUPAC Name>
3-[[1-(cyclopropylmethyl)piperidin-4-yl]methoxy]-N,N-dimethylaniline;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)C1=CC(=CC=C1)OCC2CCN(CC2)CC3CC3.O

>  <Isomeric SMILES>
CN(C)C1=CC(=CC=C1)OCC2CCN(CC2)CC3CC3.O

>  <InChI Std. ID>
InChI=1S/C18H28N2O.H2O/c1-19(2)17-4-3-5-18(12-17)21-14-16-8-10-20(11-9-16)13-15-6-7-15;/h3-5,12,15-16H,6-11,13-14H2,1-2H3;1H2

>  <InChI Key>
APSAKPVVAQGPPP-UHFFFAOYSA-N

