
 CHEMBL314210

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.1939    6.5966    2.3712 C   0  0  0  0  0
    2.8434    5.2148    2.3565 O   0  0  0  0  0
    3.4317    4.4714    1.3638 C   0  0  0  0  0
    2.6842    3.4259    0.7904 C   0  0  0  0  0
    3.2739    2.6264   -0.1968 C   0  0  0  0  0
    4.5941    2.8469   -0.5886 C   0  0  0  0  0
    5.3771    3.8329    0.0329 C   0  0  0  0  0
    4.7643    4.6693    0.9731 C   0  0  0  0  0
    6.6822    4.1330   -0.4027 N   0  0  0  0  0
    5.2714    1.8301   -1.8150 Cl  0  0  0  0  0
    1.0238    2.9814    1.2987 S   0  0  0  0  0
    0.1063    4.5095    0.8975 C   0  0  0  0  0
   -1.3627    4.3064    1.2689 C   0  0  0  0  0
   -2.1847    5.5831    1.0561 C   0  0  0  0  0
   -3.6358    5.3712    1.5158 C   0  0  0  0  0
   -4.5144    6.5263    1.2688 N   0  0  0  0  0
   -5.9255    6.1903    1.5366 C   0  0  0  0  0
   -6.2606    6.0415    3.0247 C   0  0  0  0  0
   -5.8312    7.2699    3.8207 C   0  0  0  0  0
   -4.3846    7.6472    3.5178 C   0  0  0  0  0
   -4.1435    7.7412    2.0094 C   0  0  0  0  0
    3.1218    7.0385    1.3725 H   0  0  0  0  0
    4.1901    6.7448    2.7963 H   0  0  0  0  0
    2.4793    7.1127    3.0185 H   0  0  0  0  0
    2.7064    1.8213   -0.6581 H   0  0  0  0  0
    5.3583    5.4586    1.4243 H   0  0  0  0  0
    7.2805    4.5245    0.3185 H   0  0  0  0  0
    7.1191    3.3461   -0.8814 H   0  0  0  0  0
    0.2052    4.7229   -0.1713 H   0  0  0  0  0
    0.5129    5.3537    1.4587 H   0  0  0  0  0
   -1.4428    4.0107    2.3237 H   0  0  0  0  0
   -1.7944    3.4950    0.6684 H   0  0  0  0  0
   -2.1639    5.8643   -0.0032 H   0  0  0  0  0
   -1.7177    6.3946    1.6234 H   0  0  0  0  0
   -3.6395    5.0800    2.5729 H   0  0  0  0  0
   -4.0302    4.5123    0.9558 H   0  0  0  0  0
   -6.2078    5.2751    1.0009 H   0  0  0  0  0
   -6.5560    6.9816    1.1087 H   0  0  0  0  0
   -7.3394    5.8889    3.1439 H   0  0  0  0  0
   -5.7726    5.1497    3.4344 H   0  0  0  0  0
   -6.4853    8.1130    3.5645 H   0  0  0  0  0
   -5.9547    7.0854    4.8935 H   0  0  0  0  0
   -4.1537    8.6108    3.9866 H   0  0  0  0  0
   -3.7073    6.9110    3.9654 H   0  0  0  0  0
   -4.7358    8.5768    1.6113 H   0  0  0  0  0
   -3.1041    8.0240    1.8147 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL314210

>  <PubChem CID>
44461802

>  <Formula>
C16H25ClN2OS

>  <Molecular Weight>
328.899000

>  <IUPAC Name>
2-chloro-5-methoxy-4-(4-piperidin-1-ylbutylsulfanyl)aniline

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C(=C1)N)Cl)SCCCCN2CCCCC2

>  <Isomeric SMILES>
COC1=C(C=C(C(=C1)N)Cl)SCCCCN2CCCCC2

>  <InChI Std. ID>
InChI=1S/C16H25ClN2OS/c1-20-15-12-14(18)13(17)11-16(15)21-10-6-5-9-19-7-3-2-4-8-19/h11-12H,2-10,18H2,1H3

>  <InChI Key>
CWHABQDLAJOROE-UHFFFAOYSA-N

