
 CHEMBL380274

 49 50  0  0  0  0  0  0  0  0999 V2000
    9.4739   -1.4214    6.1834 C   0  0  0  0  0
    8.9747   -1.6220    4.7829 C   0  0  0  0  0
    9.1668   -0.6248    3.8217 C   0  0  0  0  0
    8.6649   -0.7823    2.5259 C   0  0  0  0  0
    7.9629   -1.9369    2.1659 C   0  0  0  0  0
    7.7625   -2.9291    3.1307 C   0  0  0  0  0
    8.2670   -2.7744    4.4278 C   0  0  0  0  0
    7.2490   -2.0358    0.5295 S   0  0  0  0  0
    7.9959   -3.5139   -0.1496 C   0  0  0  0  0
    9.1105   -3.5480   -1.0092 C   0  0  0  0  0
    9.5719   -4.7697   -1.5377 C   0  0  0  0  0
    8.9109   -5.9607   -1.2156 C   0  0  0  0  0
    7.7908   -5.9425   -0.3809 C   0  0  0  0  0
    7.3362   -4.7256    0.1332 C   0  0  0  0  0
    9.3873   -7.2401   -1.7573 N   0  0  0  0  0
    8.7394   -8.2590   -1.4774 O   0  0  0  0  0
   10.4118   -7.2283   -2.4527 O   0  0  0  0  0
    9.9989   -2.0739   -1.4670 S   0  0  0  0  0
   10.3091   -1.3478   -0.2527 O   0  0  0  0  0
   11.0626   -2.4317   -2.3783 O   0  0  0  0  0
    8.8734   -1.1634   -2.2837 N   0  0  0  0  0
    8.3110   -1.5114   -3.5005 C   0  0  0  0  0
    8.6079   -2.5295   -4.0960 O   0  0  0  0  0
    7.3751   -0.6002   -3.8992 N   0  0  0  0  0
    6.7213   -0.5385   -5.2182 C   0  0  0  0  0
    6.4005   -1.9200   -5.8120 C   0  0  0  0  0
    5.3938    0.2205   -5.0360 C   0  0  0  0  0
    7.6127    0.2437   -6.1941 C   0  0  0  0  0
   10.5048   -1.0527    6.1743 H   0  0  0  0  0
    9.4643   -2.3585    6.7495 H   0  0  0  0  0
    8.8398   -0.6975    6.7056 H   0  0  0  0  0
    9.7043    0.2863    4.0755 H   0  0  0  0  0
    8.8311    0.0116    1.8016 H   0  0  0  0  0
    7.1953   -3.8255    2.9028 H   0  0  0  0  0
    8.0910   -3.5576    5.1624 H   0  0  0  0  0
   10.4330   -4.7840   -2.2060 H   0  0  0  0  0
    7.2565   -6.8570   -0.1279 H   0  0  0  0  0
    6.4443   -4.7343    0.7599 H   0  0  0  0  0
    8.5552   -0.3655   -1.7518 H   0  0  0  0  0
    7.3378    0.2468   -3.3554 H   0  0  0  0  0
    7.3057   -2.4401   -6.1437 H   0  0  0  0  0
    5.7541   -1.8307   -6.6930 H   0  0  0  0  0
    5.8909   -2.5585   -5.0828 H   0  0  0  0  0
    5.5634    1.2366   -4.6613 H   0  0  0  0  0
    4.7501   -0.2900   -4.3097 H   0  0  0  0  0
    4.8415    0.2993   -5.9790 H   0  0  0  0  0
    7.8272    1.2493   -5.8130 H   0  0  0  0  0
    7.1301    0.3544   -7.1721 H   0  0  0  0  0
    8.5745   -0.2580   -6.3465 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  CHG  2  15   1  17  -1
M  END

>  <Chemical Name>
CHEMBL380274

>  <PubChem CID>
11633215

>  <Formula>
C18H21N3O5S2

>  <Molecular Weight>
423.502000

>  <IUPAC Name>
1-tert-butyl-3-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]sulfonylurea

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)NC(=O)NC(C)(C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)NC(=O)NC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C18H21N3O5S2/c1-12-5-8-14(9-6-12)27-15-10-7-13(21(23)24)11-16(15)28(25,26)20-17(22)19-18(2,3)4/h5-11H,1-4H3,(H2,19,20,22)

>  <InChI Key>
AJBWMHGSVUAWPG-UHFFFAOYSA-N

