
 CHEMBL359273

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.0203    0.6029   -1.6746 C   0  0  0  0  0
    2.2384    0.6792   -0.8350 C   0  0  0  0  0
    3.0629    1.7584   -0.5888 C   0  0  0  0  0
    4.1250    1.3505    0.1565 O   0  0  0  0  0
    3.9772    0.0217    0.4967 N   0  0  0  0  0
    2.8443   -0.3764   -0.0925 C   0  0  0  0  0
    2.3789   -1.7755    0.0731 C   0  0  0  0  0
    2.9227    3.1065   -1.0326 N   0  0  0  0  0
    1.5692    3.8672   -0.3503 S   0  0  0  0  0
    0.3933    3.6234   -1.1556 O   0  0  0  0  0
    1.5675    3.5281    1.0603 O   0  0  0  0  0
    1.9468    5.6154   -0.4489 C   0  0  0  0  0
    1.7446    6.3317    0.7548 C   0  0  0  0  0
    2.0117    7.6944    0.8407 C   0  0  0  0  0
    2.4753    8.3651   -0.2766 C   0  0  0  0  0
    2.6698    7.6670   -1.4713 C   0  0  0  0  0
    2.4282    6.2724   -1.6034 C   0  0  0  0  0
    2.6923    5.6825   -2.9423 C   0  0  0  0  0
    1.7582    4.8998   -3.6273 C   0  0  0  0  0
    1.9880    4.4592   -4.9404 C   0  0  0  0  0
    3.1322    4.8390   -5.6596 C   0  0  0  0  0
    4.0738    5.6229   -4.9800 C   0  0  0  0  0
    3.8690    6.0140   -3.6474 C   0  0  0  0  0
    3.2963    4.4743   -7.0781 C   0  0  0  0  0
    2.6490    3.3786   -7.5257 N   0  0  0  0  0
    2.7549    3.1124   -8.8408 C   0  0  0  0  0
    3.4565    3.8987   -9.7219 C   0  0  0  0  0
    4.0804    4.9924   -9.1698 C   0  0  0  0  0
    4.0273    5.2958   -7.8592 N   0  0  0  0  0
    0.8109   -0.4294   -1.9751 H   0  0  0  0  0
    1.1427    1.1870   -2.5926 H   0  0  0  0  0
    0.1469    0.9726   -1.1308 H   0  0  0  0  0
    2.1832   -2.2358   -0.8999 H   0  0  0  0  0
    1.4549   -1.8018    0.6602 H   0  0  0  0  0
    3.1244   -2.3900    0.5894 H   0  0  0  0  0
    3.7681    3.6384   -0.8305 H   0  0  0  0  0
    1.3674    5.8299    1.6456 H   0  0  0  0  0
    1.8483    8.2274    1.7739 H   0  0  0  0  0
    2.6773    9.4325   -0.2309 H   0  0  0  0  0
    3.0078    8.2448   -2.3325 H   0  0  0  0  0
    0.7983    4.6525   -3.1856 H   0  0  0  0  0
    1.2246    3.8481   -5.4219 H   0  0  0  0  0
    4.9710    5.9578   -5.4968 H   0  0  0  0  0
    4.6340    6.6351   -3.1825 H   0  0  0  0  0
    2.2328    2.2203   -9.1761 H   0  0  0  0  0
    3.5132    3.6739  -10.7769 H   0  0  0  0  0
    4.6559    5.6799   -9.7840 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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
  6  7  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL359273

>  <PubChem CID>
9822616

>  <Formula>
C21H18N4O3S

>  <Molecular Weight>
406.460000

>  <IUPAC Name>
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-pyrimidin-2-ylphenyl)benzenesulfonamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)C4=NC=CC=N4

>  <Isomeric SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C21H18N4O3S/c1-14-15(2)24-28-21(14)25-29(26,27)19-7-4-3-6-18(19)16-8-10-17(11-9-16)20-22-12-5-13-23-20/h3-13,25H,1-2H3

>  <InChI Key>
AZYAXQRVKZNKCU-UHFFFAOYSA-N

