
 CHEMBL3883572

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.2317    1.3735   -0.9582 C   0  0  0  0  0
    2.0153    0.4373   -1.9647 C   0  0  0  0  0
    0.8273   -0.2951   -1.9917 C   0  0  0  0  0
   -0.1566   -0.1060   -1.0069 C   0  0  0  0  0
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   -0.9038    1.0055    1.0147 C   0  0  0  0  0
    0.0682    0.8364    0.0193 C   0  0  0  0  0
    1.2639    1.5735    0.0274 C   0  0  0  0  0
   -3.5519   -1.5152   -0.0152 C   0  0  0  0  0
   -4.8510   -0.9243    0.0839 C   0  0  0  0  0
   -5.2786    0.4531    0.1644 C   0  0  0  0  0
   -6.6420    0.6082    0.3037 C   0  0  0  0  0
   -7.4402   -0.8963    0.2553 S   0  0  0  0  0
   -5.9650   -1.7718    0.1022 C   0  0  0  0  0
   -5.8433   -3.1714    0.0081 C   0  0  0  0  0
   -4.5756   -3.7335   -0.0965 C   0  0  0  0  0
   -3.4513   -2.9210   -0.1037 C   0  0  0  0  0
   -7.4214    1.8779    0.4798 C   0  0  0  0  0
   -7.5636    2.1760    1.9056 N   0  0  0  0  0
   -8.3054    3.4147    2.1225 C   0  0  0  0  0
   -8.4255    3.6807    3.6255 C   0  0  0  0  0
   -9.2104    4.9637    3.9024 C   0  0  0  0  0
   -9.3222    5.2350    5.3977 C   0  0  0  0  0
  -10.0756    6.5102    5.6439 C   0  0  0  0  0
   -9.6032    7.6328    5.6658 O   0  0  0  0  0
  -11.3977    6.3128    5.8007 O   0  0  0  0  0
    3.1557    1.9453   -0.9363 H   0  0  0  0  0
    2.7707    0.2746   -2.7290 H   0  0  0  0  0
    0.6772   -1.0234   -2.7856 H   0  0  0  0  0
   -1.5294   -1.5607   -1.8142 H   0  0  0  0  0
   -2.7917    0.3774    1.8156 H   0  0  0  0  0
   -0.7476    1.7194    1.8202 H   0  0  0  0  0
    1.4527    2.3068    0.8082 H   0  0  0  0  0
   -4.5993    1.2965    0.1459 H   0  0  0  0  0
   -6.7261   -3.8046    0.0230 H   0  0  0  0  0
   -4.4667   -4.8131   -0.1636 H   0  0  0  0  0
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   -8.4077    1.7840    0.0088 H   0  0  0  0  0
   -6.8938    2.6949   -0.0281 H   0  0  0  0  0
   -6.6379    2.2433    2.3254 H   0  0  0  0  0
   -9.3085    3.3324    1.6877 H   0  0  0  0  0
   -7.7928    4.2558    1.6407 H   0  0  0  0  0
   -7.4253    3.7630    4.0697 H   0  0  0  0  0
   -8.9269    2.8349    4.1133 H   0  0  0  0  0
  -10.2139    4.8863    3.4656 H   0  0  0  0  0
   -8.7199    5.8124    3.4094 H   0  0  0  0  0
   -8.3327    5.3338    5.8583 H   0  0  0  0  0
   -9.8277    4.4118    5.9156 H   0  0  0  0  0
  -11.7609    7.2143    5.9284 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
 10 35  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3883572

>  <PubChem CID>
134130884

>  <Formula>
C24H23NO2S

>  <Molecular Weight>
389.513000

>  <IUPAC Name>
5-[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]pentanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=C4C=C(SC4=CC=C3)CNCCCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)C3=C4C=C(SC4=CC=C3)CNCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H23NO2S/c26-24(27)10-3-4-13-25-16-20-15-22-21(8-5-9-23(22)28-20)19-12-11-17-6-1-2-7-18(17)14-19/h1-2,5-9,11-12,14-15,25H,3-4,10,13,16H2,(H,26,27)

>  <InChI Key>
DOOZBFNXMHQNIG-UHFFFAOYSA-N

