
 CHEMBL452070

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.1761    0.9948    3.4567 C   0  0  0  0  0
    3.4503    0.1769    2.2056 C   0  0  0  0  0
    4.1711    0.9879    1.2723 O   0  0  0  0  0
    3.4486    1.9853    0.6893 C   0  0  0  0  0
    2.2307    2.0814    0.6952 O   0  0  0  0  0
    4.3974    3.0131    0.1328 C   0  0  0  0  0
    4.3069    4.3063    0.9483 C   0  0  0  0  0
    5.2587    5.3550    0.3765 C   0  0  0  0  0
    4.9528    5.5593   -1.0511 N   0  0  0  0  0
    5.0698    4.3291   -1.8618 C   0  0  0  0  0
    4.1000    3.2783   -1.3369 C   0  0  0  0  0
    5.7165    6.6128   -1.5967 C   0  0  0  0  0
    5.3430    7.9398   -1.4848 C   0  0  0  0  0
    6.1152    8.8864   -2.1145 C   0  0  0  0  0
    7.2674    8.5735   -2.7470 N   0  0  0  0  0
    7.5670    7.2757   -2.8083 C   0  0  0  0  0
    6.8397    6.2844   -2.2779 N   0  0  0  0  0
    5.6863   10.2099   -2.1218 O   0  0  0  0  0
    6.0836   11.0241   -3.1607 C   0  0  0  0  0
    6.2729   12.3757   -2.8552 C   0  0  0  0  0
    6.7193   13.2630   -3.8393 C   0  0  0  0  0
    6.9736   12.7856   -5.1277 C   0  0  0  0  0
    6.7284   11.4511   -5.4552 C   0  0  0  0  0
    6.2521   10.5810   -4.4781 C   0  0  0  0  0
    7.6378   13.8511   -6.3709 S   0  0  0  0  0
    7.6018   15.2159   -5.9013 O   0  0  0  0  0
    8.8238   13.2425   -6.9157 O   0  0  0  0  0
    6.4672   13.7625   -7.5736 N   0  0  0  0  0
    4.1760    8.3423   -0.7745 N   0  0  0  0  0
    4.3512    8.9713    0.2777 O   0  0  0  0  0
    3.0724    8.0601   -1.2665 O   0  0  0  0  0
    2.7507    0.3766    4.2492 H   0  0  0  0  0
    2.4792    1.8137    3.2475 H   0  0  0  0  0
    4.1007    1.4605    3.8147 H   0  0  0  0  0
    2.5365   -0.2285    1.7576 H   0  0  0  0  0
    4.0995   -0.6684    2.4579 H   0  0  0  0  0
    5.4206    2.6211    0.2164 H   0  0  0  0  0
    4.5486    4.1148    2.0006 H   0  0  0  0  0
    3.2788    4.6933    0.9288 H   0  0  0  0  0
    5.1362    6.2826    0.9474 H   0  0  0  0  0
    6.2982    5.0239    0.5044 H   0  0  0  0  0
    4.8219    4.5364   -2.9102 H   0  0  0  0  0
    6.0905    3.9239   -1.8241 H   0  0  0  0  0
    3.0665    3.6257   -1.4622 H   0  0  0  0  0
    4.1977    2.3531   -1.9170 H   0  0  0  0  0
    8.4655    6.9966   -3.3481 H   0  0  0  0  0
    6.0906   12.7361   -1.8449 H   0  0  0  0  0
    6.8828   14.3091   -3.5885 H   0  0  0  0  0
    6.9183   11.0815   -6.4596 H   0  0  0  0  0
    6.0546    9.5491   -4.7544 H   0  0  0  0  0
    6.8746   13.3706   -8.4231 H   0  0  0  0  0
    6.0392   14.6791   -7.7048 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
M  CHG  2  29   1  31  -1
M  END

>  <Chemical Name>
CHEMBL452070

>  <PubChem CID>
3800660

>  <Formula>
C18H21N5O7S

>  <Molecular Weight>
451.454000

>  <IUPAC Name>
ethyl 1-[5-nitro-6-(4-sulfamoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)OC3=CC=C(C=C3)S(=O)(=O)N)[N+](=O)[O-]

>  <Isomeric SMILES>
CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)OC3=CC=C(C=C3)S(=O)(=O)N)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H21N5O7S/c1-2-29-18(24)12-7-9-22(10-8-12)16-15(23(25)26)17(21-11-20-16)30-13-3-5-14(6-4-13)31(19,27)28/h3-6,11-12H,2,7-10H2,1H3,(H2,19,27,28)

>  <InChI Key>
ARZIPPIZQPGTEA-UHFFFAOYSA-N

