
 CHEMBL451796

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.1404   -1.4336    0.1851 C   0  0  0  0  0
    2.1406   -0.2915    0.1417 C   0  0  0  0  0
    2.6902    0.8051   -0.6050 O   0  0  0  0  0
    3.4702    1.6646    0.1088 C   0  0  0  0  0
    3.6583    1.6061    1.3171 O   0  0  0  0  0
    4.1028    2.6800   -0.8181 C   0  0  0  0  0
    5.4508    3.1333   -0.2532 C   0  0  0  0  0
    6.0764    4.2096   -1.1304 C   0  0  0  0  0
    5.1351    5.3377   -1.2890 N   0  0  0  0  0
    3.8565    4.9372   -1.9049 C   0  0  0  0  0
    3.1802    3.8797   -1.0274 C   0  0  0  0  0
    5.7490    6.4827   -1.8348 C   0  0  0  0  0
    5.2263    7.7634   -1.7511 C   0  0  0  0  0
    5.9729    8.8168   -2.2460 C   0  0  0  0  0
    7.1679    8.6463   -2.8443 N   0  0  0  0  0
    7.6069    7.3891   -2.8965 C   0  0  0  0  0
    6.9604    6.3141   -2.4199 N   0  0  0  0  0
    5.5346   10.1214   -2.2535 O   0  0  0  0  0
    5.3955   10.7577   -1.0408 C   0  0  0  0  0
    4.3668   11.6990   -0.9719 C   0  0  0  0  0
    4.1013   12.3724    0.2228 C   0  0  0  0  0
    4.8822   12.1142    1.3567 C   0  0  0  0  0
    5.9443   11.1993    1.2710 C   0  0  0  0  0
    6.2056   10.5274    0.0720 C   0  0  0  0  0
    4.6143   12.7623    2.5902 N   0  0  0  0  0
    3.5932   13.6265    2.9085 C   0  0  0  0  0
    3.6950   14.0246    4.1563 N   0  0  0  0  0
    4.8050   13.3656    4.5868 C   0  0  0  0  0
    5.3985   12.5850    3.6836 N   0  0  0  0  0
    3.9626    8.0284   -1.1466 N   0  0  0  0  0
    3.8710    7.9062    0.0815 O   0  0  0  0  0
    3.0443    8.3790   -1.9037 O   0  0  0  0  0
    2.7339   -2.2877    0.7336 H   0  0  0  0  0
    4.0746   -1.1222    0.6637 H   0  0  0  0  0
    3.3971   -1.7557   -0.8297 H   0  0  0  0  0
    1.8422    0.0185    1.1497 H   0  0  0  0  0
    1.2329   -0.6146   -0.3779 H   0  0  0  0  0
    4.2901    2.1864   -1.7815 H   0  0  0  0  0
    6.1325    2.2775   -0.1747 H   0  0  0  0  0
    5.3230    3.5278    0.7634 H   0  0  0  0  0
    7.0025    4.5368   -0.6403 H   0  0  0  0  0
    6.3370    3.7831   -2.1087 H   0  0  0  0  0
    3.1610    5.7724   -2.0100 H   0  0  0  0  0
    4.0321    4.5371   -2.9117 H   0  0  0  0  0
    2.9163    4.3208   -0.0565 H   0  0  0  0  0
    2.2392    3.5602   -1.4908 H   0  0  0  0  0
    8.5719    7.2173   -3.3616 H   0  0  0  0  0
    3.7530   11.8945   -1.8489 H   0  0  0  0  0
    3.2821   13.0850    0.2274 H   0  0  0  0  0
    6.5717   10.9886    2.1365 H   0  0  0  0  0
    7.0392    9.8310    0.0341 H   0  0  0  0  0
    2.8165   13.9196    2.2187 H   0  0  0  0  0
    5.1947   13.4570    5.5928 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  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 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 30  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 47  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 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
M  CHG  2  30   1  32  -1
M  END

>  <Chemical Name>
CHEMBL451796

>  <PubChem CID>
10003301

>  <Formula>
C20H21N7O5

>  <Molecular Weight>
439.432000

>  <IUPAC Name>
ethyl 1-[5-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]pyrimidin-4-yl]piperidine-4-carboxylate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)OC3=CC=C(C=C3)N4C=NC=N4)[N+](=O)[O-]

>  <Isomeric SMILES>
CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)OC3=CC=C(C=C3)N4C=NC=N4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H21N7O5/c1-2-31-20(28)14-7-9-25(10-8-14)18-17(27(29)30)19(23-12-22-18)32-16-5-3-15(4-6-16)26-13-21-11-24-26/h3-6,11-14H,2,7-10H2,1H3

>  <InChI Key>
BEQXVWQBFMRYNW-UHFFFAOYSA-N

