
 CHEMBL147238

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.7407    3.6004    3.4071 C   0  0  0  0  0
    3.5624    2.3277    2.6747 C   0  0  0  0  0
    3.3589    2.1169    1.3282 C   0  0  0  0  0
    3.3422    0.7829    1.0735 O   0  0  0  0  0
    3.4602    0.0824    2.2567 N   0  0  0  0  0
    3.5754    1.0091    3.2155 C   0  0  0  0  0
    3.7110    0.5807    4.6283 C   0  0  0  0  0
    3.2723    3.1038    0.2982 N   0  0  0  0  0
    1.6478    3.5970    0.0432 S   0  0  0  0  0
    1.1956    2.9075   -1.1419 O   0  0  0  0  0
    0.9105    3.4972    1.2866 O   0  0  0  0  0
    1.8572    5.3428   -0.3074 C   0  0  0  0  0
    1.7703    6.1788    0.8311 C   0  0  0  0  0
    1.7983    7.5649    0.7175 C   0  0  0  0  0
    1.9130    8.1384   -0.5361 C   0  0  0  0  0
    2.0125    7.3212   -1.6653 C   0  0  0  0  0
    1.9814    5.9027   -1.5994 C   0  0  0  0  0
    2.1065    5.1835   -2.8927 C   0  0  0  0  0
    3.0524    4.1803   -3.1143 C   0  0  0  0  0
    3.1897    3.5595   -4.3702 C   0  0  0  0  0
    2.4520    3.9672   -5.4990 C   0  0  0  0  0
    1.5366    5.0051   -5.2799 C   0  0  0  0  0
    1.3463    5.5746   -4.0083 C   0  0  0  0  0
    2.6858    3.3532   -6.8389 C   0  0  0  0  0
    3.9550    2.8239   -7.1905 C   0  0  0  0  0
    4.1923    2.2328   -8.4317 C   0  0  0  0  0
    3.1768    2.1706   -9.3676 C   0  0  0  0  0
    1.9339    2.6990   -9.0419 C   0  0  0  0  0
    1.6605    3.2805   -7.8004 N   0  0  0  0  0
    0.4741    3.7105   -7.6124 O   0  0  0  0  0
    2.9965    3.6964    4.2037 H   0  0  0  0  0
    3.6483    4.4685    2.7494 H   0  0  0  0  0
    4.7360    3.6355    3.8637 H   0  0  0  0  0
    3.6679    1.4324    5.3137 H   0  0  0  0  0
    4.6656    0.0680    4.7840 H   0  0  0  0  0
    2.9026   -0.1064    4.9007 H   0  0  0  0  0
    3.4943    2.6142   -0.5722 H   0  0  0  0  0
    1.6542    5.7496    1.8255 H   0  0  0  0  0
    1.7145    8.1897    1.6028 H   0  0  0  0  0
    1.9228    9.2200   -0.6456 H   0  0  0  0  0
    2.1181    7.8180   -2.6307 H   0  0  0  0  0
    3.7197    3.8673   -2.3203 H   0  0  0  0  0
    3.9049    2.7430   -4.4421 H   0  0  0  0  0
    0.9389    5.4053   -6.0980 H   0  0  0  0  0
    0.5968    6.3600   -3.9164 H   0  0  0  0  0
    4.7866    2.8790   -6.4914 H   0  0  0  0  0
    5.1751    1.8265   -8.6626 H   0  0  0  0  0
    3.3423    1.7189  -10.3416 H   0  0  0  0  0
    1.0799    2.7023   -9.7041 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  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 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  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 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
M  CHG  2  29   1  30  -1
M  END

>  <Chemical Name>
CHEMBL147238

>  <PubChem CID>
44213540

>  <Formula>
C22H19N3O4S

>  <Molecular Weight>
421.471000

>  <IUPAC Name>
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-oxidopyridin-1-ium-2-yl)phenyl]benzenesulfonamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)C4=CC=CC=[N+]4[O-]

>  <Isomeric SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)C4=CC=CC=[N+]4[O-]

>  <InChI Std. ID>
InChI=1S/C22H19N3O4S/c1-15-16(2)23-29-22(15)24-30(27,28)21-9-4-3-7-19(21)17-10-12-18(13-11-17)20-8-5-6-14-25(20)26/h3-14,24H,1-2H3

>  <InChI Key>
AITOTEQUPDSIJB-UHFFFAOYSA-N

