
 BW-723C86

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.3971    1.6794   -2.3656 C   0  0  0  0  0
    3.1890    0.1850   -2.6113 C   0  0  0  0  0
    2.8124   -0.5224   -1.2911 C   0  0  0  0  0
    2.6763   -2.0110   -1.4183 C   0  0  0  0  0
    3.6992   -2.9378   -1.3634 C   0  0  0  0  0
    3.1588   -4.1872   -1.5111 N   0  0  0  0  0
    1.7942   -4.1011   -1.6574 C   0  0  0  0  0
    1.4621   -2.7482   -1.6002 C   0  0  0  0  0
    0.1057   -2.3872   -1.7182 C   0  0  0  0  0
   -0.8705   -3.3792   -1.8632 C   0  0  0  0  0
   -0.5045   -4.7214   -1.9431 C   0  0  0  0  0
    0.8377   -5.1076   -1.8353 C   0  0  0  0  0
   -2.1533   -2.9098   -1.9435 O   0  0  0  0  0
   -3.1669   -3.7830   -1.4394 C   0  0  0  0  0
   -4.3154   -2.9154   -1.0105 C   0  0  0  0  0
   -4.7434   -1.7099   -1.5354 C   0  0  0  0  0
   -5.8629   -1.1760   -0.8349 C   0  0  0  0  0
   -6.2660   -1.9980    0.1927 C   0  0  0  0  0
   -5.3030   -3.4055    0.3050 S   0  0  0  0  0
    2.1721    0.0295   -3.6612 N   0  0  0  0  0
    3.6649    2.1992   -3.2926 H   0  0  0  0  0
    4.2096    1.8432   -1.6491 H   0  0  0  0  0
    2.4930    2.1508   -1.9630 H   0  0  0  0  0
    4.1276   -0.2348   -2.9926 H   0  0  0  0  0
    1.8793   -0.1018   -0.8941 H   0  0  0  0  0
    3.5819   -0.3095   -0.5369 H   0  0  0  0  0
    4.7654   -2.8128   -1.2305 H   0  0  0  0  0
    3.6818   -5.0520   -1.5069 H   0  0  0  0  0
   -0.1917   -1.3440   -1.6734 H   0  0  0  0  0
   -1.2482   -5.4971   -2.0993 H   0  0  0  0  0
    1.1193   -6.1542   -1.8881 H   0  0  0  0  0
   -2.8007   -4.3657   -0.5846 H   0  0  0  0  0
   -3.4932   -4.4585   -2.2383 H   0  0  0  0  0
   -4.2588   -1.2244   -2.3747 H   0  0  0  0  0
   -6.3445   -0.2351   -1.0708 H   0  0  0  0  0
   -7.0815   -1.8412    0.8854 H   0  0  0  0  0
    1.2688    0.3478   -3.3124 H   0  0  0  0  0
    2.0480   -0.9688   -3.8451 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
M  END

>  <Chemical Name>
BW-723C86

>  <PubChem CID>
4284720

>  <Formula>
C16H18N2OS

>  <Molecular Weight>
286.393000

>  <IUPAC Name>
1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC1=CNC2=C1C=C(C=C2)OCC3=CC=CS3)N

>  <Isomeric SMILES>
CC(CC1=CNC2=C1C=C(C=C2)OCC3=CC=CS3)N

>  <InChI Std. ID>
InChI=1S/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3

>  <InChI Key>
ALFGDCNSEBJYSP-UHFFFAOYSA-N

