
 CHEMBL3884862

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.8094   -0.0398    3.1142 C   0  0  0  0  0
    4.6650    0.7709    2.1444 C   0  0  0  0  0
    3.8481    1.5049    1.0968 C   0  0  0  0  0
    2.9319    2.4781    1.5518 C   0  0  0  0  0
    2.1693    3.2321    0.6614 C   0  0  0  0  0
    2.3064    3.0303   -0.7040 C   0  0  0  0  0
    3.2108    2.0790   -1.1748 C   0  0  0  0  0
    4.0022    1.3053   -0.2979 C   0  0  0  0  0
    4.9883    0.3862   -0.8989 C   0  0  0  0  0
    4.8577   -1.0276   -0.7625 C   0  0  0  0  0
    3.8655   -1.8326   -0.0996 C   0  0  0  0  0
    4.1836   -3.1730   -0.0529 C   0  0  0  0  0
    5.5592   -3.5122   -0.9996 S   0  0  0  0  0
    5.8377   -1.8450   -1.3360 C   0  0  0  0  0
    6.9107   -1.3152   -2.0783 C   0  0  0  0  0
    7.0148    0.0654   -2.2220 C   0  0  0  0  0
    6.0749    0.9016   -1.6362 C   0  0  0  0  0
    3.4974   -4.2532    0.7289 C   0  0  0  0  0
    4.1638   -4.4001    2.0227 N   0  0  0  0  0
    3.3877   -5.2278    2.9519 C   0  0  0  0  0
    4.0831   -5.3945    4.3221 C   0  0  0  0  0
    4.0994   -4.0513    5.0633 C   0  0  0  0  0
    4.8029   -3.0861    4.8073 O   0  0  0  0  0
    3.1832   -3.9664    6.0558 O   0  0  0  0  0
    3.3778   -6.4285    5.1338 N   0  0  0  0  0
    4.4495   -0.5903    3.8073 H   0  0  0  0  0
    3.1739   -0.7622    2.5931 H   0  0  0  0  0
    3.1529    0.6025    3.7136 H   0  0  0  0  0
    5.4023    0.1052    1.6912 H   0  0  0  0  0
    5.2448    1.5115    2.7073 H   0  0  0  0  0
    2.8213    2.6675    2.6175 H   0  0  0  0  0
    1.4776    3.9819    1.0379 H   0  0  0  0  0
    1.7220    3.6204   -1.4047 H   0  0  0  0  0
    3.3113    1.9469   -2.2504 H   0  0  0  0  0
    2.9989   -1.4196    0.4009 H   0  0  0  0  0
    7.6542   -1.9725   -2.5203 H   0  0  0  0  0
    7.8422    0.4889   -2.7860 H   0  0  0  0  0
    6.1856    1.9792   -1.7471 H   0  0  0  0  0
    3.5186   -5.2026    0.1804 H   0  0  0  0  0
    2.4452   -3.9727    0.8637 H   0  0  0  0  0
    4.3301   -3.4753    2.4265 H   0  0  0  0  0
    3.2475   -6.2192    2.5027 H   0  0  0  0  0
    2.3946   -4.7844    3.0999 H   0  0  0  0  0
    5.1190   -5.7293    4.1967 H   0  0  0  0  0
    3.3055   -3.0577    6.4050 H   0  0  0  0  0
    2.5014   -6.0082    5.4573 H   0  0  0  0  0
    3.9133   -6.5669    5.9922 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 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
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3884862

>  <PubChem CID>
134130071

>  <Formula>
C20H22N2O2S

>  <Molecular Weight>
354.468000

>  <IUPAC Name>
2-amino-3-[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]propanoic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC=CC=C1C2=C3C=C(SC3=CC=C2)CNCC(C(=O)O)N

>  <Isomeric SMILES>
CCC1=CC=CC=C1C2=C3C=C(SC3=CC=C2)CNCC(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C20H22N2O2S/c1-2-13-6-3-4-7-15(13)16-8-5-9-19-17(16)10-14(25-19)11-22-12-18(21)20(23)24/h3-10,18,22H,2,11-12,21H2,1H3,(H,23,24)

>  <InChI Key>
DOBABIOYUNSMGY-UHFFFAOYSA-N

