
 SCHEMBL6117939

 43 46  0  0  0  0  0  0  0  0999 V2000
    4.8121   -1.5787    0.8128 C   0  0  0  0  0
    4.1973   -0.5610    0.0308 O   0  0  0  0  0
    4.8638    0.6342   -0.0211 C   0  0  0  0  0
    6.2351    0.7999    0.1948 C   0  0  0  0  0
    6.8001    2.0918    0.1266 C   0  0  0  0  0
    5.9873    3.1828   -0.1675 C   0  0  0  0  0
    4.6142    3.0236   -0.4211 C   0  0  0  0  0
    4.0745    1.7348   -0.3444 C   0  0  0  0  0
    6.7936    4.3185   -0.1429 N   0  0  0  0  0
    8.1063    3.9647    0.1309 C   0  0  0  0  0
    8.1146    2.5894    0.2970 C   0  0  0  0  0
    9.3571    4.8105    0.2326 C   0  0  0  0  0
    9.4482    6.1693    0.0196 C   0  0  0  0  0
   11.0364    6.7836    0.2281 S   0  0  0  0  0
   11.6431    5.2305    0.5811 C   0  0  0  0  0
   10.6518    4.2745    0.5493 C   0  0  0  0  0
    6.2463    5.6616   -0.3148 C   0  0  0  0  0
    6.2096    6.1418   -1.7512 C   0  0  0  0  0
    7.1206    5.7141   -2.7317 C   0  0  0  0  0
    7.0710    6.2204   -4.0317 C   0  0  0  0  0
    6.1130    7.1698   -4.3801 C   0  0  0  0  0
    5.2012    7.6182   -3.4211 C   0  0  0  0  0
    5.2558    7.1101   -2.1154 C   0  0  0  0  0
    4.1631    8.6289   -3.7402 C   0  0  0  0  0
    3.3270    9.0568   -2.9645 O   0  0  0  0  0
    4.2214    9.0580   -5.0140 O   0  0  0  0  0
    4.0931   -2.3968    0.9209 H   0  0  0  0  0
    5.0576   -1.2165    1.8173 H   0  0  0  0  0
    5.6981   -1.9795    0.3108 H   0  0  0  0  0
    6.8858   -0.0401    0.4078 H   0  0  0  0  0
    3.9731    3.8636   -0.6694 H   0  0  0  0  0
    3.0123    1.5927   -0.5301 H   0  0  0  0  0
    8.9788    1.9786    0.5194 H   0  0  0  0  0
    8.6932    6.8837   -0.2617 H   0  0  0  0  0
   12.6938    5.0878    0.7934 H   0  0  0  0  0
   10.8629    3.2315    0.7473 H   0  0  0  0  0
    6.7947    6.3526    0.3283 H   0  0  0  0  0
    5.2277    5.6432    0.0926 H   0  0  0  0  0
    7.8863    4.9755   -2.5036 H   0  0  0  0  0
    7.7850    5.8714   -4.7748 H   0  0  0  0  0
    6.0875    7.5519   -5.3971 H   0  0  0  0  0
    4.5432    7.4743   -1.3746 H   0  0  0  0  0
    3.4893    9.7057   -5.0803 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
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 12 13  2  0  0  0
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 19 20  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL6117939

>  <PubChem CID>
69670950

>  <Formula>
C21H17NO3S

>  <Molecular Weight>
363.431000

>  <IUPAC Name>
3-[(5-methoxy-2-thiophen-3-ylindol-1-yl)methyl]benzoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC2=C(C=C1)N(C(=C2)C3=CSC=C3)CC4=CC=CC(=C4)C(=O)O

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)N(C(=C2)C3=CSC=C3)CC4=CC=CC(=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H17NO3S/c1-25-18-5-6-19-17(10-18)11-20(16-7-8-26-13-16)22(19)12-14-3-2-4-15(9-14)21(23)24/h2-11,13H,12H2,1H3,(H,23,24)

>  <InChI Key>
ZYUCYEGMBITLJA-UHFFFAOYSA-N

