
 CHEMBL104135

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.4171   -0.3109   -0.5179 C   0  0  0  0  0
    1.9307   -0.1572   -0.5206 C   0  0  0  0  0
    2.3400    1.3179   -0.6576 C   0  0  0  0  0
    3.7971    1.5463   -0.6303 N   0  0  0  0  0
    4.5393    0.7697   -1.6464 C   0  0  0  0  0
    4.0787    0.9333   -3.1045 C   0  0  0  0  0
    4.8914    0.0552   -4.0443 C   0  0  0  0  0
    4.1412    2.9799   -0.7104 C   0  0  0  0  0
    3.6478    3.8521    0.4666 C   0  0  0  0  0
    4.0699    5.3272    0.2444 C   0  0  0  0  0
    3.4601    6.2549    1.3073 C   0  0  0  0  0
    3.6415    5.6667    2.6696 C   0  0  0  0  0
    3.9469    4.3460    2.9294 C   0  0  0  0  0
    4.1744    3.3416    1.8310 C   0  0  0  0  0
    4.0387    4.1037    4.3336 C   0  0  0  0  0
    3.7861    5.2384    5.0755 C   0  0  0  0  0
    3.4442    6.5909    4.0858 S   0  0  0  0  0
    0.1436   -1.3589   -0.3563 H   0  0  0  0  0
   -0.0076    0.0053   -1.4761 H   0  0  0  0  0
   -0.0421    0.2872    0.2763 H   0  0  0  0  0
    2.3261   -0.7589   -1.3447 H   0  0  0  0  0
    2.3379   -0.5682    0.4108 H   0  0  0  0  0
    1.8813    1.8404    0.1887 H   0  0  0  0  0
    1.8954    1.7460   -1.5644 H   0  0  0  0  0
    4.5002   -0.2918   -1.3717 H   0  0  0  0  0
    5.6061    1.0213   -1.5786 H   0  0  0  0  0
    4.1754    1.9766   -3.4231 H   0  0  0  0  0
    3.0254    0.6563   -3.2136 H   0  0  0  0  0
    5.9482    0.3427   -4.0364 H   0  0  0  0  0
    4.5203    0.1539   -5.0697 H   0  0  0  0  0
    4.8181   -0.9997   -3.7591 H   0  0  0  0  0
    3.7600    3.4052   -1.6477 H   0  0  0  0  0
    5.2349    3.0771   -0.7471 H   0  0  0  0  0
    2.5500    3.8424    0.4885 H   0  0  0  0  0
    3.7560    5.6697   -0.7486 H   0  0  0  0  0
    5.1646    5.4018    0.2778 H   0  0  0  0  0
    2.3880    6.3761    1.1111 H   0  0  0  0  0
    3.9249    7.2448    1.2372 H   0  0  0  0  0
    5.2522    3.1443    1.7671 H   0  0  0  0  0
    3.6827    2.3972    2.0930 H   0  0  0  0  0
    4.2787    3.1474    4.7809 H   0  0  0  0  0
    3.7861    5.3390    6.1519 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL104135

>  <PubChem CID>
10879566

>  <Formula>
C15H25NS

>  <Molecular Weight>
251.432000

>  <IUPAC Name>
N-propyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-5-ylmethyl)propan-1-amine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCN(CCC)CC1CCC2=C(C1)C=CS2

>  <Isomeric SMILES>
CCCN(CCC)CC1CCC2=C(C1)C=CS2

>  <InChI Std. ID>
InChI=1S/C15H25NS/c1-3-8-16(9-4-2)12-13-5-6-15-14(11-13)7-10-17-15/h7,10,13H,3-6,8-9,11-12H2,1-2H3

>  <InChI Key>
AFLPJFUVXSSHKS-UHFFFAOYSA-N

