
 CHEMBL245261

 50 51  0  0  0  0  0  0  0  0999 V2000
   13.8826    2.5615    0.8342 C   0  0  0  0  0
   13.3874    3.9151    1.3629 C   0  0  0  0  0
   14.2446    4.3201    2.5758 C   0  0  0  0  0
   13.5611    4.9974    0.2808 C   0  0  0  0  0
   11.9891    3.8082    1.8128 N   0  0  0  0  0
   10.9188    3.6228    0.9869 C   0  0  0  0  0
   10.9912    3.5644   -0.2272 O   0  0  0  0  0
    9.7218    3.5739    1.6840 N   0  0  0  0  0
    8.1929    3.4878    1.0188 S   0  0  0  0  0
    8.1954    2.6915   -0.1850 O   0  0  0  0  0
    7.3559    3.1319    2.1446 O   0  0  0  0  0
    7.8838    5.1829    0.5512 C   0  0  0  0  0
    6.8637    5.9538    1.1306 C   0  0  0  0  0
    6.7355    7.3082    0.7552 C   0  0  0  0  0
    7.6437    7.9043   -0.1198 C   0  0  0  0  0
    8.6292    7.1120   -0.6999 C   0  0  0  0  0
    8.7354    5.7520   -0.4110 C   0  0  0  0  0
    9.5907    7.7258   -1.5981 N   0  0  0  0  0
    9.7397    7.2072   -2.7104 O   0  0  0  0  0
   10.1895    8.7249   -1.1767 O   0  0  0  0  0
    5.9714    5.3521    1.9943 O   0  0  0  0  0
    5.3038    6.1328    2.9102 C   0  0  0  0  0
    5.9757    7.0174    3.7575 C   0  0  0  0  0
    5.2444    7.8636    4.5887 C   0  0  0  0  0
    3.8567    7.7361    4.6627 C   0  0  0  0  0
    3.1925    6.8007    3.8664 C   0  0  0  0  0
    3.9171    6.0010    2.9824 C   0  0  0  0  0
    5.8083    8.8360    5.3694 O   0  0  0  0  0
    6.8966    9.5156    4.7438 C   0  0  0  0  0
   13.3095    2.2340   -0.0398 H   0  0  0  0  0
   13.7838    1.7818    1.5984 H   0  0  0  0  0
   14.9367    2.6124    0.5393 H   0  0  0  0  0
   14.1678    3.5804    3.3809 H   0  0  0  0  0
   13.9140    5.2822    2.9855 H   0  0  0  0  0
   15.3026    4.4152    2.3065 H   0  0  0  0  0
   13.0930    4.7143   -0.6671 H   0  0  0  0  0
   14.6215    5.1760    0.0677 H   0  0  0  0  0
   13.1160    5.9474    0.5973 H   0  0  0  0  0
   11.8264    3.7275    2.8039 H   0  0  0  0  0
    9.7003    3.5024    2.6922 H   0  0  0  0  0
    5.9293    7.9259    1.1483 H   0  0  0  0  0
    7.5604    8.9634   -0.3542 H   0  0  0  0  0
    9.4821    5.1517   -0.9239 H   0  0  0  0  0
    7.0585    7.0538    3.7400 H   0  0  0  0  0
    3.2895    8.3788    5.3316 H   0  0  0  0  0
    2.1110    6.7077    3.9251 H   0  0  0  0  0
    3.4015    5.2861    2.3462 H   0  0  0  0  0
    7.0687   10.4491    5.2870 H   0  0  0  0  0
    6.6692    9.7733    3.7021 H   0  0  0  0  0
    7.8120    8.9186    4.8030 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 40  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 21  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  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 44  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
 29 50  1  0  0  0
M  CHG  2  18   1  20  -1
M  END

>  <Chemical Name>
CHEMBL245261

>  <PubChem CID>
16755884

>  <Formula>
C18H21N3O7S

>  <Molecular Weight>
423.440000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])OC2=CC(=CC=C2)OC

>  <Isomeric SMILES>
CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])OC2=CC(=CC=C2)OC

>  <InChI Std. ID>
InChI=1S/C18H21N3O7S/c1-18(2,3)19-17(22)20-29(25,26)16-10-12(21(23)24)8-9-15(16)28-14-7-5-6-13(11-14)27-4/h5-11H,1-4H3,(H2,19,20,22)

>  <InChI Key>
AHBPOHBDSHUMKH-UHFFFAOYSA-N

