
 CHEMBL3971646

 62 65  0  0  0  0  0  0  0  0999 V2000
    3.6280   -2.9435   -5.2015 C   0  0  0  0  0
    4.4149   -1.9133   -6.0066 C   0  0  0  0  0
    3.5200   -1.2444   -7.0432 C   0  0  0  0  0
    4.8789   -0.9230   -5.0812 O   0  0  0  0  0
    6.0362   -0.2353   -5.3324 C   0  0  0  0  0
    6.1860    1.0068   -4.6936 C   0  0  0  0  0
    7.3778    1.7404   -4.8287 C   0  0  0  0  0
    8.4391    1.2493   -5.5976 C   0  0  0  0  0
    8.2703    0.0149   -6.2427 C   0  0  0  0  0
    7.0888   -0.7222   -6.1060 C   0  0  0  0  0
    9.7068    1.9703   -5.6691 C   0  0  0  0  0
   10.1524    2.9868   -4.9647 N   0  0  0  0  0
   11.4623    3.0962   -5.3893 C   0  0  0  0  0
   11.7928    2.2278   -6.3597 N   0  0  0  0  0
   10.6332    1.4879   -6.5490 O   0  0  0  0  0
   12.4265    3.9972   -4.7715 C   0  0  0  0  0
   12.0688    5.2231   -4.2198 C   0  0  0  0  0
   10.7206    5.8817   -4.1700 C   0  0  0  0  0
   11.1126    7.3270   -3.8310 C   0  0  0  0  0
   12.3613    7.2428   -2.9442 C   0  0  0  0  0
   13.0169    6.0263   -3.5565 C   0  0  0  0  0
   14.3447    5.6389   -3.4515 C   0  0  0  0  0
   14.7262    4.4292   -4.0281 C   0  0  0  0  0
   13.7795    3.6191   -4.6776 C   0  0  0  0  0
   12.0833    6.9732   -1.5347 N   0  0  0  0  0
   11.2401    7.9911   -0.5331 S   0  0  0  0  0
    9.9237    8.2067   -1.0817 O   0  0  0  0  0
   11.4169    7.4424    0.7936 O   0  0  0  0  0
   12.1693    9.5197   -0.6109 C   0  0  0  0  0
   11.6041   10.5363    0.3669 C   0  0  0  0  0
   10.2652   11.0368   -0.1083 C   0  0  0  0  0
   10.0763   11.4971   -1.2258 O   0  0  0  0  0
    9.3382   10.9314    0.8777 O   0  0  0  0  0
    8.0269   11.3469    0.4931 C   0  0  0  0  0
    5.1248    1.5532   -3.8920 C   0  0  0  0  0
    4.2812    2.0275   -3.2466 N   0  0  0  0  0
    4.2737   -3.4068   -4.4471 H   0  0  0  0  0
    3.2310   -3.7326   -5.8478 H   0  0  0  0  0
    2.7967   -2.4764   -4.6629 H   0  0  0  0  0
    5.2232   -2.4526   -6.5051 H   0  0  0  0  0
    4.0989   -0.5474   -7.6582 H   0  0  0  0  0
    2.7305   -0.6579   -6.5598 H   0  0  0  0  0
    3.0552   -1.9823   -7.7042 H   0  0  0  0  0
    7.4845    2.6972   -4.3120 H   0  0  0  0  0
    9.0761   -0.4150   -6.8372 H   0  0  0  0  0
    7.0545   -1.6918   -6.5899 H   0  0  0  0  0
   10.1068    5.4409   -3.3784 H   0  0  0  0  0
   10.1965    5.8390   -5.1289 H   0  0  0  0  0
   10.2787    7.8924   -3.4145 H   0  0  0  0  0
   11.3869    7.8387   -4.7666 H   0  0  0  0  0
   13.0045    8.1207   -3.0581 H   0  0  0  0  0
   15.0725    6.2509   -2.9280 H   0  0  0  0  0
   15.7593    4.0951   -3.9606 H   0  0  0  0  0
   14.1095    2.6671   -5.0924 H   0  0  0  0  0
   12.7361    6.3594   -1.0467 H   0  0  0  0  0
   12.1311    9.8839   -1.6414 H   0  0  0  0  0
   13.2035    9.2801   -0.3450 H   0  0  0  0  0
   12.2670   11.4043    0.4481 H   0  0  0  0  0
   11.5094   10.1035    1.3690 H   0  0  0  0  0
    7.6595   10.7396   -0.3399 H   0  0  0  0  0
    8.0247   12.4094    0.2304 H   0  0  0  0  0
    7.3609   11.2013    1.3483 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 35 36  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3971646

>  <PubChem CID>
58344745

>  <Formula>
C25H26N4O6S

>  <Molecular Weight>
510.565000

>  <IUPAC Name>
methyl 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NS(=O)(=O)CCC(=O)OC)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NS(=O)(=O)CCC(=O)OC)C#N

>  <InChI Std. ID>
InChI=1S/C25H26N4O6S/c1-15(2)34-22-10-7-16(13-17(22)14-26)25-27-24(28-35-25)20-6-4-5-19-18(20)8-9-21(19)29-36(31,32)12-11-23(30)33-3/h4-7,10,13,15,21,29H,8-9,11-12H2,1-3H3/t21-/m0/s1

>  <InChI Key>
AGQZYMFXZCISNW-NRFANRHFSA-N

