
 CHEMBL151525

 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.7465    4.6262    2.2586 C   0  0  0  0  0
   -2.8020    5.8065    2.1302 C   0  0  0  0  0
   -1.4755    5.4011    2.4920 O   0  0  0  0  0
   -1.1992    5.4028    3.8272 C   0  0  0  0  0
   -1.9796    5.7998    4.6847 O   0  0  0  0  0
    0.1007    4.8683    4.1507 C   0  0  0  0  0
    1.1497    4.5615    3.3130 C   0  0  0  0  0
    2.2130    4.1443    4.0511 O   0  0  0  0  0
    1.8671    4.1088    5.3877 N   0  0  0  0  0
    0.5968    4.5293    5.4413 C   0  0  0  0  0
   -0.1089    4.5923    6.7448 C   0  0  0  0  0
    1.1848    4.6767    1.8912 N   0  0  0  0  0
    1.0279    3.1378    1.1648 S   0  0  0  0  0
    2.3125    2.8220    0.5748 O   0  0  0  0  0
    0.3981    2.2381    2.1118 O   0  0  0  0  0
   -0.1276    3.3711   -0.1730 C   0  0  0  0  0
   -1.1012    2.3605   -0.3248 C   0  0  0  0  0
   -2.0663    2.4413   -1.3247 C   0  0  0  0  0
   -2.0695    3.5259   -2.1860 C   0  0  0  0  0
   -1.1049    4.5265   -2.0438 C   0  0  0  0  0
   -0.1120    4.4826   -1.0356 C   0  0  0  0  0
    0.8340    5.6105   -0.9820 C   0  0  0  0  0
    0.3521    6.9146   -0.7742 C   0  0  0  0  0
    1.2045    8.0192   -0.8188 C   0  0  0  0  0
    2.5702    7.8499   -1.0634 C   0  0  0  0  0
    3.0669    6.5545   -1.2477 C   0  0  0  0  0
    2.2062    5.4497   -1.2203 C   0  0  0  0  0
    3.4751    9.0540   -1.1759 C   0  0  0  0  0
    3.8143    9.4480   -2.6287 C   0  0  0  0  0
    2.5731    9.8296   -3.4412 C   0  0  0  0  0
    4.8013   10.6188   -2.6287 C   0  0  0  0  0
   -4.7637    4.9070    1.9740 H   0  0  0  0  0
   -3.7627    4.2433    3.2843 H   0  0  0  0  0
   -3.4136    3.8015    1.6203 H   0  0  0  0  0
   -3.1361    6.6601    2.7312 H   0  0  0  0  0
   -2.7661    6.1409    1.0884 H   0  0  0  0  0
   -0.1596    5.6259    7.1001 H   0  0  0  0  0
    0.4000    3.9918    7.5060 H   0  0  0  0  0
   -1.1294    4.2054    6.6542 H   0  0  0  0  0
    2.1256    4.9620    1.6013 H   0  0  0  0  0
   -1.1109    1.4956    0.3376 H   0  0  0  0  0
   -2.8095    1.6538   -1.4300 H   0  0  0  0  0
   -2.8149    3.5980   -2.9741 H   0  0  0  0  0
   -1.1252    5.3610   -2.7456 H   0  0  0  0  0
   -0.7095    7.0831   -0.6019 H   0  0  0  0  0
    0.7875    9.0157   -0.6896 H   0  0  0  0  0
    4.1260    6.3964   -1.4425 H   0  0  0  0  0
    2.6215    4.4622   -1.4167 H   0  0  0  0  0
    4.4012    8.8373   -0.6269 H   0  0  0  0  0
    3.0184    9.9062   -0.6551 H   0  0  0  0  0
    4.2981    8.5992   -3.1288 H   0  0  0  0  0
    2.0052   10.6270   -2.9502 H   0  0  0  0  0
    1.9085    8.9711   -3.5798 H   0  0  0  0  0
    2.8553   10.1821   -4.4394 H   0  0  0  0  0
    4.3662   11.5044   -2.1526 H   0  0  0  0  0
    5.0836   10.8904   -3.6516 H   0  0  0  0  0
    5.7170   10.3576   -2.0883 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL151525

>  <PubChem CID>
10718053

>  <Formula>
C23H26N2O5S

>  <Molecular Weight>
442.530000

>  <IUPAC Name>
ethyl 3-methyl-5-[[2-[4-(2-methylpropyl)phenyl]phenyl]sulfonylamino]-1,2-oxazole-4-carboxylate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CC(C)C

>  <Isomeric SMILES>
CCOC(=O)C1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CC(C)C

>  <InChI Std. ID>
InChI=1S/C23H26N2O5S/c1-5-29-23(26)21-16(4)24-30-22(21)25-31(27,28)20-9-7-6-8-19(20)18-12-10-17(11-13-18)14-15(2)3/h6-13,15,25H,5,14H2,1-4H3

>  <InChI Key>
ALXWPYNATJEFMB-UHFFFAOYSA-N

