
 CHEMBL380777

 44 47  0  0  0  0  0  0  0  0999 V2000
    5.8870    3.6459    1.8403 C   0  0  0  0  0
    4.5988    4.1861    2.3255 C   0  0  0  0  0
    3.3683    4.1832    1.6846 C   0  0  0  0  0
    2.4877    4.7985    2.5551 O   0  0  0  0  0
    3.2380    5.1395    3.6400 C   0  0  0  0  0
    4.5025    4.7926    3.5575 N   0  0  0  0  0
    2.5336    5.8460    4.7278 C   0  0  0  0  0
    2.8724    3.5793    0.0987 S   0  0  0  0  0
    3.5415    4.4185   -0.8770 O   0  0  0  0  0
    3.0634    2.1422    0.1493 O   0  0  0  0  0
    1.2072    3.8504   -0.0840 N   0  0  0  0  0
    0.2726    2.8526   -0.0056 C   0  0  0  0  0
   -0.9741    3.4439   -0.0009 C   0  0  0  0  0
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   -1.6223    5.9919   -0.0181 C   0  0  0  0  0
   -1.0921    7.2845   -0.0883 C   0  0  0  0  0
    0.2794    7.4789   -0.1824 C   0  0  0  0  0
    1.1566    6.3930   -0.1973 C   0  0  0  0  0
    0.6173    5.0949   -0.1248 C   0  0  0  0  0
   -2.2138    2.7166    0.0601 C   0  0  0  0  0
   -3.3442    3.0963   -0.5672 C   0  0  0  0  0
   -4.6139    2.2981   -0.4678 C   0  0  0  0  0
   -4.3863    0.8887    0.0925 C   0  0  0  0  0
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    6.6978    3.8861    2.5350 H   0  0  0  0  0
    6.1408    4.0701    0.8641 H   0  0  0  0  0
    5.8328    2.5573    1.7438 H   0  0  0  0  0
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    1.6958    5.2465    5.0955 H   0  0  0  0  0
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    0.5725    1.8127    0.0343 H   0  0  0  0  0
   -2.6974    5.8644    0.0721 H   0  0  0  0  0
   -1.7618    8.1414   -0.0679 H   0  0  0  0  0
    0.6771    8.4898   -0.2405 H   0  0  0  0  0
    2.2264    6.5700   -0.2696 H   0  0  0  0  0
   -3.3788    3.9910   -1.1798 H   0  0  0  0  0
   -5.3155    2.8468    0.1725 H   0  0  0  0  0
   -5.0718    2.2194   -1.4602 H   0  0  0  0  0
   -5.3518    0.4542    0.3731 H   0  0  0  0  0
   -3.9576    0.2378   -0.6800 H   0  0  0  0  0
   -3.3949   -0.0243    1.6280 H   0  0  0  0  0
   -1.6313    0.6728    0.3661 H   0  0  0  0  0
   -1.6544    1.6415    1.8460 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
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 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL380777

>  <PubChem CID>
44403091

>  <Formula>
C18H19N3O3S

>  <Molecular Weight>
357.428000

>  <IUPAC Name>
2,4-dimethyl-5-[3-(1,2,3,6-tetrahydropyridin-5-yl)indol-1-yl]sulfonyl-1,3-oxazole

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(OC(=N1)C)S(=O)(=O)N2C=C(C3=CC=CC=C32)C4=CCCNC4

>  <Isomeric SMILES>
CC1=C(OC(=N1)C)S(=O)(=O)N2C=C(C3=CC=CC=C32)C4=CCCNC4

>  <InChI Std. ID>
InChI=1S/C18H19N3O3S/c1-12-18(24-13(2)20-12)25(22,23)21-11-16(14-6-5-9-19-10-14)15-7-3-4-8-17(15)21/h3-4,6-8,11,19H,5,9-10H2,1-2H3

>  <InChI Key>
AHMBKTMJOBDXMV-UHFFFAOYSA-N

