
 CHEMBL395079

 49 50  0  0  0  0  0  0  0  0999 V2000
    9.0064    0.5683    1.4805 C   0  0  0  0  0
    7.9369    1.6191    1.5395 C   0  0  0  0  0
    7.0599    1.8058    0.4590 C   0  0  0  0  0
    6.0770    2.7989    0.5035 C   0  0  0  0  0
    5.9248    3.5620    1.6671 C   0  0  0  0  0
    6.8240    3.4159    2.7246 C   0  0  0  0  0
    7.8355    2.4595    2.6544 C   0  0  0  0  0
    5.2950    2.9398   -0.6305 O   0  0  0  0  0
    4.7988    4.1880   -0.9466 C   0  0  0  0  0
    3.5067    4.3075   -1.4816 C   0  0  0  0  0
    2.9374    5.5742   -1.6746 C   0  0  0  0  0
    3.7034    6.7190   -1.4210 C   0  0  0  0  0
    5.0335    6.6090   -1.0054 C   0  0  0  0  0
    5.5784    5.3441   -0.7824 C   0  0  0  0  0
    3.1130    8.0485   -1.6195 N   0  0  0  0  0
    3.8082    9.0337   -1.3415 O   0  0  0  0  0
    1.9537    8.1020   -2.0516 O   0  0  0  0  0
    2.6695    2.8407   -2.0363 S   0  0  0  0  0
    3.3620    2.3972   -3.2258 O   0  0  0  0  0
    2.4604    1.9918   -0.8828 O   0  0  0  0  0
    1.1602    3.3215   -2.5026 N   0  0  0  0  0
    0.7141    3.9708   -3.6466 C   0  0  0  0  0
   -0.4774    4.2284   -3.7242 O   0  0  0  0  0
    1.6446    4.3202   -4.5807 N   0  0  0  0  0
    1.3483    5.0726   -5.8132 C   0  0  0  0  0
    0.4533    4.2560   -6.7565 C   0  0  0  0  0
    0.6785    6.4232   -5.4952 C   0  0  0  0  0
    2.6775    5.3705   -6.5304 C   0  0  0  0  0
    8.6319   -0.3368    0.9915 H   0  0  0  0  0
    9.3298    0.2807    2.4871 H   0  0  0  0  0
    9.8736    0.9431    0.9289 H   0  0  0  0  0
    7.1442    1.1780   -0.4251 H   0  0  0  0  0
    5.1286    4.2941    1.7613 H   0  0  0  0  0
    6.7369    4.0483    3.6047 H   0  0  0  0  0
    8.5337    2.3617    3.4834 H   0  0  0  0  0
    1.9187    5.6829   -2.0321 H   0  0  0  0  0
    5.6537    7.4880   -0.8398 H   0  0  0  0  0
    6.6158    5.2693   -0.4591 H   0  0  0  0  0
    0.4248    3.0282   -1.8644 H   0  0  0  0  0
    2.5007    3.7730   -4.5593 H   0  0  0  0  0
    0.9170    3.2947   -7.0048 H   0  0  0  0  0
    0.2737    4.7946   -7.6941 H   0  0  0  0  0
   -0.5234    4.0429   -6.3104 H   0  0  0  0  0
    1.2860    7.0087   -4.7957 H   0  0  0  0  0
   -0.3115    6.3005   -5.0456 H   0  0  0  0  0
    0.5443    7.0210   -6.4041 H   0  0  0  0  0
    3.3478    5.9589   -5.8925 H   0  0  0  0  0
    2.5134    5.9368   -7.4547 H   0  0  0  0  0
    3.2039    4.4462   -6.7936 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  8  1  0  0  0
  5  6  1  0  0  0
  5 33  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>
CHEMBL395079

>  <PubChem CID>
16757377

>  <Formula>
C18H21N3O6S

>  <Molecular Weight>
407.441000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)NC(=O)NC(C)(C)C

>  <Isomeric SMILES>
CC1=CC(=CC=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)NC(=O)NC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C18H21N3O6S/c1-12-6-5-7-14(10-12)27-15-9-8-13(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>
ALLZPGRYVWREKO-UHFFFAOYSA-N

