
 CHEMBL322439

 75 78  0  0  0  0  0  0  0  0999 V2000
    3.1842    2.3549   -2.7449 C   0  0  0  0  0
    4.0034    2.5761   -1.7090 C   0  0  0  0  0
    3.7569    2.0963   -0.3101 C   0  0  0  0  0
    4.8049    1.1474    0.0520 N   0  0  0  0  0
    4.6628   -0.2375   -0.4325 C   0  0  0  0  0
    4.5467   -1.2556    0.7110 C   0  0  0  0  0
    4.3778   -2.6681    0.1524 C   0  0  0  0  0
    5.4261   -3.0645   -0.7975 N   0  0  0  0  0
    5.5358   -2.0888   -1.8936 C   0  0  0  0  0
    5.7565   -0.6490   -1.4258 C   0  0  0  0  0
    6.7334   -3.3554   -0.1877 C   0  0  0  0  0
    6.6787   -4.5576    0.7694 C   0  0  0  0  0
    8.0605   -5.1934    1.0490 C   0  0  0  0  0
    9.0297   -4.2234    1.7555 C   0  0  0  0  0
   10.3686   -4.7633    1.9358 N   0  0  0  0  0
   11.3814   -4.7382    1.0155 C   0  0  0  0  0
   12.4632   -5.2827    1.6780 C   0  0  0  0  0
   12.1315   -5.6367    2.9690 N   0  0  0  0  0
   10.8596   -5.3241    3.0845 C   0  0  0  0  0
   13.7955   -5.4889    1.1647 N   0  0  0  0  0
   14.7375   -5.4216    1.9642 O   0  0  0  0  0
   13.8934   -5.6859   -0.0573 O   0  0  0  0  0
    7.8555   -6.4944    1.8183 C   0  0  0  0  0
    8.0336   -7.7205    1.1590 C   0  0  0  0  0
    7.8507   -8.9267    1.8367 C   0  0  0  0  0
    7.4895   -8.9241    3.1814 C   0  0  0  0  0
    7.2968   -7.7157    3.8461 C   0  0  0  0  0
    7.4675   -6.5076    3.1675 C   0  0  0  0  0
    5.9081    1.5246    0.8070 C   0  0  0  0  0
    6.8190    0.7654    1.1167 O   0  0  0  0  0
    5.8607    2.8268    1.1905 O   0  0  0  0  0
    6.8825    3.2524    2.0988 C   0  0  0  0  0
    6.3883    3.0756    3.5152 C   0  0  0  0  0
    6.6573    1.8868    4.2134 C   0  0  0  0  0
    6.1527    1.6874    5.4991 C   0  0  0  0  0
    5.3774    2.6900    6.0898 C   0  0  0  0  0
    5.1001    3.8828    5.4129 C   0  0  0  0  0
    5.6007    4.0669    4.1222 C   0  0  0  0  0
    4.8363    2.4819    7.4306 N   0  0  0  0  0
    4.6515    3.4845    8.1349 O   0  0  0  0  0
    4.5940    1.3163    7.7748 O   0  0  0  0  0
    3.4232    2.7384   -3.7327 H   0  0  0  0  0
    2.2631    1.7898   -2.6377 H   0  0  0  0  0
    4.9118    3.1533   -1.8690 H   0  0  0  0  0
    2.7848    1.6014   -0.2050 H   0  0  0  0  0
    3.7425    2.9575    0.3652 H   0  0  0  0  0
    3.7109   -0.2807   -0.9803 H   0  0  0  0  0
    3.6832   -1.0053    1.3396 H   0  0  0  0  0
    5.4213   -1.2265    1.3690 H   0  0  0  0  0
    4.2945   -3.3845    0.9764 H   0  0  0  0  0
    3.4109   -2.7276   -0.3651 H   0  0  0  0  0
    6.3346   -2.3800   -2.5867 H   0  0  0  0  0
    4.6119   -2.1325   -2.4856 H   0  0  0  0  0
    6.7545   -0.5541   -0.9855 H   0  0  0  0  0
    5.7411    0.0207   -2.2941 H   0  0  0  0  0
    7.1354   -2.4813    0.3364 H   0  0  0  0  0
    7.4408   -3.6000   -0.9901 H   0  0  0  0  0
    6.0251   -5.3266    0.3341 H   0  0  0  0  0
    6.2153   -4.2521    1.7162 H   0  0  0  0  0
    8.5091   -5.4477    0.0780 H   0  0  0  0  0
    8.6619   -3.9201    2.7426 H   0  0  0  0  0
    9.1541   -3.3056    1.1690 H   0  0  0  0  0
   11.2678   -4.3437    0.0151 H   0  0  0  0  0
   10.2543   -5.4806    3.9691 H   0  0  0  0  0
    8.3134   -7.7493    0.1078 H   0  0  0  0  0
    7.9911   -9.8694    1.3139 H   0  0  0  0  0
    7.3536   -9.8642    3.7095 H   0  0  0  0  0
    7.0096   -7.7152    4.8946 H   0  0  0  0  0
    7.2926   -5.5815    3.7093 H   0  0  0  0  0
    7.0769    4.3130    1.9039 H   0  0  0  0  0
    7.8366    2.7363    1.9335 H   0  0  0  0  0
    7.2514    1.1015    3.7468 H   0  0  0  0  0
    6.3654    0.7569    6.0209 H   0  0  0  0  0
    4.4906    4.6600    5.8690 H   0  0  0  0  0
    5.3659    4.9848    3.5857 H   0  0  0  0  0
  1  2  2  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4 29  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 54  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
 11 56  1  0  0  0
 11 57  1  0  0  0
 12 13  1  0  0  0
 12 58  1  0  0  0
 12 59  1  0  0  0
 13 23  1  0  0  0
 13 14  1  0  0  0
 13 60  1  0  0  0
 14 15  1  0  0  0
 14 61  1  0  0  0
 14 62  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 63  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 19 64  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 25 26  2  0  0  0
 25 66  1  0  0  0
 26 27  1  0  0  0
 26 67  1  0  0  0
 27 28  2  0  0  0
 27 68  1  0  0  0
 28 69  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 72  1  0  0  0
 35 36  2  0  0  0
 35 73  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 74  1  0  0  0
 38 75  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
M  CHG  4  20   1  22  -1  39   1  41  -1
M  END

>  <Chemical Name>
CHEMBL322439

>  <PubChem CID>
483336

>  <Formula>
C29H34N6O6

>  <Molecular Weight>
562.627000

>  <IUPAC Name>
(4-nitrophenyl)methyl N-[1-[4-(4-nitroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C=CCN(C1CCN(CC1)CCC(CN2C=C(N=C2)[N+](=O)[O-])C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
C=CCN(C1CCN(CC1)CCC(CN2C=C(N=C2)[N+](=O)[O-])C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C29H34N6O6/c1-2-15-33(29(36)41-21-23-8-10-27(11-9-23)34(37)38)26-13-17-31(18-14-26)16-12-25(24-6-4-3-5-7-24)19-32-20-28(30-22-32)35(39)40/h2-11,20,22,25-26H,1,12-19,21H2

>  <InChI Key>
APUITEDEUGQVAF-UHFFFAOYSA-N

