
 CHEMBL608248

 54 59  0  0  0  0  0  0  0  0999 V2000
   -0.3645    0.0492    1.0064 C   0  0  0  0  0
    0.6352    0.8920    0.3602 N   0  0  0  0  0
    0.0145    2.0513   -0.2997 C   0  0  0  0  0
    1.0401    2.9866   -0.9842 C   0  0  0  0  0
    2.2960    3.1906   -0.0832 C   0  0  0  0  0
    3.4027    4.1737   -0.4364 C   0  0  0  0  0
    4.5750    3.3694   -1.0995 C   0  0  0  0  0
    5.1859    2.6963    0.1705 C   0  0  0  0  0
    4.3048    2.0031    0.9326 C   0  0  0  0  0
    2.8968    1.8473    0.3268 C   0  0  0  0  0
    1.7862    1.2271    1.2393 C   0  0  0  0  0
    1.4099    2.1836    2.4821 C   0  0  0  0  0
    1.2926    3.6632    2.1746 C   0  0  0  0  0
    1.7942    4.0809    0.9703 C   0  0  0  0  0
    1.9424    5.3980    0.5230 C   0  0  0  0  0
    1.4610    6.4074    1.3049 C   0  0  0  0  0
    0.8785    6.0505    2.5346 C   0  0  0  0  0
    0.8147    4.6915    2.9795 C   0  0  0  0  0
    1.5739    7.7114    0.9512 O   0  0  0  0  0
    2.7265    5.4372   -0.6589 O   0  0  0  0  0
    3.2411    1.1389   -1.0440 C   0  0  0  0  0
    4.0818    2.1424   -1.9559 C   0  0  0  0  0
    3.3822    2.5904   -3.1610 N   0  0  0  0  0
    3.0627    1.7334   -4.1951 C   0  0  0  0  0
    3.3380    0.5393   -4.1816 O   0  0  0  0  0
    2.3525    2.3919   -5.3578 C   0  0  0  0  0
    0.4559    2.4236   -4.9590 Br  0  0  0  0  0
    5.4867    4.2733   -1.7089 O   0  0  0  0  0
    6.5776    3.6873   -2.4038 C   0  0  0  0  0
    0.1025   -0.8354    1.4533 H   0  0  0  0  0
   -1.0831   -0.3207    0.2665 H   0  0  0  0  0
   -0.9249    0.5763    1.7848 H   0  0  0  0  0
   -0.5900    2.6257    0.4130 H   0  0  0  0  0
   -0.6817    1.6993   -1.0717 H   0  0  0  0  0
    1.2934    2.5541   -1.9487 H   0  0  0  0  0
    0.5354    3.9294   -1.2350 H   0  0  0  0  0
    3.9818    4.5135    0.4550 H   0  0  0  0  0
    6.2175    2.8605    0.4568 H   0  0  0  0  0
    4.5847    1.5121    1.8580 H   0  0  0  0  0
    2.1746    0.2877    1.6548 H   0  0  0  0  0
    0.4868    1.8381    2.9583 H   0  0  0  0  0
    2.2097    2.0741    3.2262 H   0  0  0  0  0
    0.4967    6.8371    3.1827 H   0  0  0  0  0
    0.3941    4.4765    3.9585 H   0  0  0  0  0
    2.0405    7.7194    0.0941 H   0  0  0  0  0
    3.8525    0.2458   -0.8457 H   0  0  0  0  0
    2.3647    0.7617   -1.5782 H   0  0  0  0  0
    4.9455    1.5726   -2.3247 H   0  0  0  0  0
    3.1727    3.5795   -3.2565 H   0  0  0  0  0
    2.5010    1.8153   -6.2725 H   0  0  0  0  0
    2.6856    3.4214   -5.5050 H   0  0  0  0  0
    7.1218    2.9750   -1.7775 H   0  0  0  0  0
    7.2676    4.4884   -2.6852 H   0  0  0  0  0
    6.2373    3.2030   -3.3229 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 11  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6 20  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7 28  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 28 29  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608248

>  <PubChem CID>
46877805

>  <Formula>
C22H25BrN2O4

>  <Molecular Weight>
461.356000

>  <IUPAC Name>


>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC23C4C5(C=CC2(C1CC6=C3C(=C(C=C6)O)O4)CC5NC(=O)CBr)OC

>  <Isomeric SMILES>
CN1CCC23[C@@H]4[C@]5(C=C[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)C[C@@H]5NC(=O)CBr)OC

>  <InChI Std. ID>
InChI=1S/C22H25BrN2O4/c1-25-8-7-21-17-12-3-4-13(26)18(17)29-19(21)22(28-2)6-5-20(21,15(25)9-12)10-14(22)24-16(27)11-23/h3-6,14-15,19,26H,7-11H2,1-2H3,(H,24,27)/t14-,15+,19+,20+,21?,22+/m0/s1

>  <InChI Key>
ACZLURNJNGLBMO-PSORGERQSA-N

