
 CHEMBL3885074

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.5683   -1.2565   -2.4398 C   0  0  0  0  0
    3.3671   -2.1630   -1.4027 C   0  0  0  0  0
    2.1521   -2.1777   -0.7167 C   0  0  0  0  0
    1.1160   -1.2965   -1.0685 C   0  0  0  0  0
   -0.1163   -1.2987   -0.3854 C   0  0  0  0  0
   -1.1937   -0.4823   -0.7727 C   0  0  0  0  0
   -0.9697    0.3962   -1.8474 C   0  0  0  0  0
    0.2645    0.4547   -2.5057 C   0  0  0  0  0
    1.3133   -0.3954   -2.1349 C   0  0  0  0  0
    2.5496   -0.3760   -2.8031 C   0  0  0  0  0
   -2.5017   -0.5069   -0.0714 C   0  0  0  0  0
   -3.1679    0.7048    0.2290 C   0  0  0  0  0
   -4.4004    0.7399    0.8661 C   0  0  0  0  0
   -5.0117   -0.4454    1.2580 C   0  0  0  0  0
   -4.3942   -1.6915    1.0008 C   0  0  0  0  0
   -3.1655   -1.7114    0.3247 C   0  0  0  0  0
   -2.6825   -3.3577    0.0563 S   0  0  0  0  0
   -3.9990   -4.0106    0.9164 C   0  0  0  0  0
   -4.8465   -3.0147    1.3435 C   0  0  0  0  0
   -4.1429   -5.4952    1.0588 C   0  0  0  0  0
   -4.3176   -5.8873    2.4578 N   0  0  0  0  0
   -4.4210   -7.3523    2.5733 C   0  0  0  0  0
   -4.4807   -7.8235    4.0435 C   0  0  0  0  0
   -4.6357   -9.3483    4.0870 C   0  0  0  0  0
   -4.9490  -10.0890    3.1730 O   0  0  0  0  0
   -4.4085   -9.8561    5.3241 O   0  0  0  0  0
   -3.2693   -7.3969    4.8033 N   0  0  0  0  0
    4.5169   -1.2394   -2.9709 H   0  0  0  0  0
    4.1543   -2.8614   -1.1281 H   0  0  0  0  0
    2.0112   -2.8945    0.0885 H   0  0  0  0  0
   -0.2278   -1.9599    0.4716 H   0  0  0  0  0
   -1.7650    1.0545   -2.1940 H   0  0  0  0  0
    0.3915    1.1607   -3.3235 H   0  0  0  0  0
    2.7234    0.3231   -3.6166 H   0  0  0  0  0
   -2.7062    1.6541   -0.0388 H   0  0  0  0  0
   -4.8834    1.6937    1.0671 H   0  0  0  0  0
   -5.9726   -0.4120    1.7674 H   0  0  0  0  0
   -5.7619   -3.2191    1.8866 H   0  0  0  0  0
   -3.2674   -6.0078    0.6377 H   0  0  0  0  0
   -5.0179   -5.8100    0.4779 H   0  0  0  0  0
   -3.5173   -5.5791    3.0154 H   0  0  0  0  0
   -3.5615   -7.8280    2.0827 H   0  0  0  0  0
   -5.3237   -7.6915    2.0507 H   0  0  0  0  0
   -5.3626   -7.3921    4.5289 H   0  0  0  0  0
   -4.5829  -10.8162    5.2187 H   0  0  0  0  0
   -2.4504   -7.8447    4.3929 H   0  0  0  0  0
   -3.3531   -7.8031    5.7388 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3885074

>  <PubChem CID>
134129958

>  <Formula>
C22H20N2O2S

>  <Molecular Weight>
376.474000

>  <IUPAC Name>
2-amino-3-[(7-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=CC=CC4=C3SC(=C4)CNCC(C(=O)O)N

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=CC=CC4=C3SC(=C4)CNCC(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C22H20N2O2S/c23-20(22(25)26)13-24-12-18-11-17-6-3-7-19(21(17)27-18)16-9-8-14-4-1-2-5-15(14)10-16/h1-11,20,24H,12-13,23H2,(H,25,26)

>  <InChI Key>
FHIOWMHWEJSEAR-UHFFFAOYSA-N

