
 CHEMBL3883972

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2680    3.0239    0.3309 C   0  0  0  0  0
    0.1344    3.4997    0.9829 C   0  0  0  0  0
   -1.0053    2.6992    1.0723 C   0  0  0  0  0
   -1.0288    1.4146    0.5038 C   0  0  0  0  0
   -2.1706    0.5949    0.5844 C   0  0  0  0  0
   -2.2246   -0.6837   -0.0057 C   0  0  0  0  0
   -1.0715   -1.1264   -0.6740 C   0  0  0  0  0
    0.0825   -0.3364   -0.7458 C   0  0  0  0  0
    0.1171    0.9378   -0.1656 C   0  0  0  0  0
    1.2606    1.7500   -0.2391 C   0  0  0  0  0
   -3.4487   -1.5193    0.0727 C   0  0  0  0  0
   -4.7312   -0.9350    0.0605 C   0  0  0  0  0
   -5.9150   -1.7084    0.1631 C   0  0  0  0  0
   -5.7935   -3.0936    0.2443 C   0  0  0  0  0
   -4.5335   -3.7146    0.2416 C   0  0  0  0  0
   -3.3836   -2.9155    0.1680 C   0  0  0  0  0
   -7.3347   -3.8537    0.3469 S   0  0  0  0  0
   -8.1696   -2.3617    0.3129 C   0  0  0  0  0
   -7.2885   -1.3040    0.2127 C   0  0  0  0  0
   -9.6676   -2.3355    0.4245 C   0  0  0  0  0
  -10.2201   -1.1763   -0.2844 N   0  0  0  0  0
  -11.6755   -1.1078   -0.1289 C   0  0  0  0  0
  -12.2171    0.1258   -0.8450 C   0  0  0  0  0
  -13.7131    0.1847   -0.7291 C   0  0  0  0  0
  -14.4103   -0.3558    0.1123 O   0  0  0  0  0
  -14.2674    0.9603   -1.6817 O   0  0  0  0  0
    2.1577    3.6443    0.2633 H   0  0  0  0  0
    0.1354    4.4938    1.4225 H   0  0  0  0  0
   -1.8816    3.0888    1.5856 H   0  0  0  0  0
   -3.0344    0.9683    1.1318 H   0  0  0  0  0
   -1.0560   -2.0964   -1.1664 H   0  0  0  0  0
    0.9524   -0.7253   -1.2706 H   0  0  0  0  0
    2.1551    1.3953   -0.7464 H   0  0  0  0  0
   -4.8410    0.1428   -0.0324 H   0  0  0  0  0
   -4.4473   -4.7952    0.3104 H   0  0  0  0  0
   -2.4192   -3.4193    0.2020 H   0  0  0  0  0
   -7.6155   -0.2710    0.1857 H   0  0  0  0  0
   -9.9295   -2.2861    1.4887 H   0  0  0  0  0
  -10.0963   -3.2568    0.0110 H   0  0  0  0  0
   -9.9795   -1.2623   -1.2721 H   0  0  0  0  0
  -11.9351   -1.0545    0.9356 H   0  0  0  0  0
  -12.1442   -2.0110   -0.5392 H   0  0  0  0  0
  -11.9514    0.0837   -1.9078 H   0  0  0  0  0
  -11.8032    1.0436   -0.4125 H   0  0  0  0  0
  -15.2282    0.9293   -1.4894 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
 10 33  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
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 18 20  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
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 23 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3883972

>  <PubChem CID>
134130519

>  <Formula>
C22H19NO2S

>  <Molecular Weight>
361.459000

>  <IUPAC Name>
3-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]propanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=CC4=C(C=C3)SC(=C4)CNCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=CC4=C(C=C3)SC(=C4)CNCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H19NO2S/c24-22(25)9-10-23-14-20-13-19-12-18(7-8-21(19)26-20)17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11-13,23H,9-10,14H2,(H,24,25)

>  <InChI Key>
CYBKDJDKNIZVAE-UHFFFAOYSA-N

