
 CHEMBL399613

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.1973   -0.0882   -2.4453 C   0  0  0  0  0
    2.6586   -0.2082   -2.1261 C   0  0  0  0  0
    3.2013    0.5181   -1.0572 C   0  0  0  0  0
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    7.1290   -0.4595   -1.2122 S   0  0  0  0  0
    7.7982   -0.1811   -2.4685 O   0  0  0  0  0
    7.3934    0.3484   -0.0366 O   0  0  0  0  0
    7.4160   -2.1004   -0.7698 N   0  0  0  0  0
    6.7121   -2.5392    0.4750 C   0  0  0  0  0
    5.4585   -3.2875    0.1945 C   0  0  0  0  0
    4.9854   -3.8107   -0.9176 N   0  0  0  0  0
    3.7975   -4.4314   -0.5849 N   0  0  0  0  0
    3.6382   -4.2612    0.7110 C   0  0  0  0  0
    4.6612   -3.5506    1.2809 O   0  0  0  0  0
    2.5510   -4.7354    1.6046 C   0  0  0  0  0
    1.6143   -3.6295    2.0355 C   0  0  0  0  0
    0.8281   -2.9586    1.0895 C   0  0  0  0  0
   -0.0152   -1.9182    1.4828 C   0  0  0  0  0
   -0.0904   -1.5281    2.8207 C   0  0  0  0  0
    0.6681   -2.2093    3.7723 C   0  0  0  0  0
    1.5167   -3.2526    3.3822 C   0  0  0  0  0
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    8.8326   -2.4228   -0.8066 C   0  0  0  0  0
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   10.7767   -3.2827   -1.9538 C   0  0  0  0  0
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   11.0292   -2.2791    0.2303 C   0  0  0  0  0
    9.6613   -2.0231    0.2571 C   0  0  0  0  0
   11.5586   -4.0369   -3.3014 Cl  0  0  0  0  0
    8.5454   -3.4233   -3.1306 C   0  0  0  0  0
    0.9816    0.9071   -2.8469 H   0  0  0  0  0
    0.5971   -0.2503   -1.5443 H   0  0  0  0  0
    0.8868   -0.8312   -3.1872 H   0  0  0  0  0
    2.5634    1.1628   -0.4557 H   0  0  0  0  0
    4.9680    1.0171    0.0611 H   0  0  0  0  0
    5.5054   -1.7181   -3.2409 H   0  0  0  0  0
    3.0996   -1.5759   -3.7474 H   0  0  0  0  0
    6.4987   -1.6912    1.1341 H   0  0  0  0  0
    7.3528   -3.2171    1.0538 H   0  0  0  0  0
    2.9993   -5.2146    2.4839 H   0  0  0  0  0
    1.9670   -5.5146    1.1001 H   0  0  0  0  0
    0.8759   -3.2310    0.0363 H   0  0  0  0  0
   -0.6118   -1.3994    0.7365 H   0  0  0  0  0
    0.6230   -1.9541    4.8260 H   0  0  0  0  0
    2.1034   -3.7630    4.1434 H   0  0  0  0  0
   -1.5408    0.9657    4.3708 H   0  0  0  0  0
    0.0994    0.3776    4.6619 H   0  0  0  0  0
   -1.3331   -0.6327    5.0999 H   0  0  0  0  0
   12.6565   -3.1021   -0.9000 H   0  0  0  0  0
   11.6602   -1.9700    1.0597 H   0  0  0  0  0
    9.2501   -1.4913    1.1123 H   0  0  0  0  0
    7.4782   -3.2538   -2.9690 H   0  0  0  0  0
    8.6611   -4.4886   -3.3554 H   0  0  0  0  0
    8.8420   -2.8325   -4.0040 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 27  1  0  0  0
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 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL399613

>  <PubChem CID>
44432875

>  <Formula>
C25H24ClN3O4S

>  <Molecular Weight>
497.994000

>  <IUPAC Name>
N-(3-chloro-2-methylphenyl)-N-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-4-methylbenzenesulfonamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC2=NN=C(O2)CC3=CC=C(C=C3)OC)C4=C(C(=CC=C4)Cl)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC2=NN=C(O2)CC3=CC=C(C=C3)OC)C4=C(C(=CC=C4)Cl)C

>  <InChI Std. ID>
InChI=1S/C25H24ClN3O4S/c1-17-7-13-21(14-8-17)34(30,31)29(23-6-4-5-22(26)18(23)2)16-25-28-27-24(33-25)15-19-9-11-20(32-3)12-10-19/h4-14H,15-16H2,1-3H3

>  <InChI Key>
BJKHTNKJOAUONE-UHFFFAOYSA-N

