
 CHEMBL252232

 62 68  0  0  0  0  0  0  0  0999 V2000
    1.6293   -0.2820    1.5356 C   0  0  0  0  0
    3.0430   -0.1413    1.1856 N   0  0  0  0  0
    3.2615    1.1770    0.5554 C   0  0  0  0  0
    4.5672    1.2415   -0.2458 C   0  0  0  0  0
    4.4800    0.2765   -1.4410 C   0  0  0  0  0
    3.6115   -0.9752   -1.1586 C   0  0  0  0  0
    3.6118   -1.2713    0.4012 C   0  0  0  0  0
    3.0699   -2.6905    0.8094 C   0  0  0  0  0
    3.6599   -3.7525   -0.0535 C   0  0  0  0  0
    3.8781   -5.0991    0.0947 C   0  0  0  0  0
    4.4011   -5.5873   -1.0772 N   0  0  0  0  0
    4.5128   -4.5720   -2.0019 C   0  0  0  0  0
    4.9389   -4.5472   -3.3298 C   0  0  0  0  0
    4.8926   -3.3039   -3.9806 C   0  0  0  0  0
    4.4679   -2.1382   -3.3248 C   0  0  0  0  0
    4.0777   -2.1691   -1.9776 C   0  0  0  0  0
    4.0832   -3.4247   -1.3590 C   0  0  0  0  0
    3.5157   -6.1277    1.6027 Br  0  0  0  0  0
    4.8210    2.6806   -0.6954 C   0  0  0  0  0
    3.8816    3.4643   -0.8498 O   0  0  0  0  0
    6.1342    3.0774   -0.9229 N   0  0  0  0  0
    7.2369    2.1680   -1.2608 C   0  0  0  0  0
    7.4302    2.1337   -2.7949 C   0  0  0  0  0
    7.6742    3.5096   -3.3168 N   0  0  0  0  0
    6.5966    4.4603   -2.9242 C   0  0  0  0  0
    6.3727    4.4487   -1.3968 C   0  0  0  0  0
    9.0124    3.9216   -3.4210 C   0  0  0  0  0
    9.9475    3.0478   -4.0347 C   0  0  0  0  0
   11.2805    3.4935   -4.1152 C   0  0  0  0  0
   12.3549    2.8724   -4.6170 N   0  0  0  0  0
   13.4109    3.7520   -4.4419 O   0  0  0  0  0
   13.0047    4.9304   -3.8361 N   0  0  0  0  0
   11.6904    4.7940   -3.6260 C   0  0  0  0  0
   10.7808    5.6898   -3.0475 C   0  0  0  0  0
    9.4511    5.2088   -2.9706 C   0  0  0  0  0
    1.2726    0.6057    2.0706 H   0  0  0  0  0
    1.4726   -1.1216    2.2195 H   0  0  0  0  0
    0.9999   -0.4204    0.6492 H   0  0  0  0  0
    3.2700    1.9395    1.3446 H   0  0  0  0  0
    2.4234    1.4256   -0.1123 H   0  0  0  0  0
    5.3829    0.9484    0.4268 H   0  0  0  0  0
    5.4951   -0.0325   -1.7140 H   0  0  0  0  0
    4.0825    0.7928   -2.3250 H   0  0  0  0  0
    2.5763   -0.7685   -1.4650 H   0  0  0  0  0
    4.6752   -1.3078    0.6896 H   0  0  0  0  0
    1.9817   -2.7378    0.6854 H   0  0  0  0  0
    3.3018   -2.8803    1.8638 H   0  0  0  0  0
    4.6431   -6.5540   -1.2401 H   0  0  0  0  0
    5.2703   -5.4415   -3.8460 H   0  0  0  0  0
    5.1937   -3.2445   -5.0250 H   0  0  0  0  0
    4.4439   -1.2041   -3.8807 H   0  0  0  0  0
    7.0710    1.1623   -0.8765 H   0  0  0  0  0
    8.1410    2.5533   -0.7743 H   0  0  0  0  0
    8.2217    1.4225   -3.0458 H   0  0  0  0  0
    6.5157    1.7571   -3.2700 H   0  0  0  0  0
    6.7823    5.4745   -3.2929 H   0  0  0  0  0
    5.6726    4.1308   -3.4163 H   0  0  0  0  0
    7.2615    4.8186   -0.8724 H   0  0  0  0  0
    5.5409    5.1084   -1.1318 H   0  0  0  0  0
    9.6732    2.0900   -4.4559 H   0  0  0  0  0
   11.0725    6.6677   -2.6876 H   0  0  0  0  0
    8.7396    5.8935   -2.5134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 35  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 33  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252232

>  <PubChem CID>
44447078

>  <Formula>
C26H27BrN6O2

>  <Molecular Weight>
535.446000

>  <IUPAC Name>
[(6aS,9S,10aS)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]-[4-(2,1,3-benzoxadiazol-5-yl)piperazin-1-yl]methanone

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Br)C(=O)N5CCN(CC5)C6=CC7=NON=C7C=C6

>  <Isomeric SMILES>
CN1C[C@H](C[C@@H]2[C@@H]1CC3=C(NC4=CC=CC2=C34)Br)C(=O)N5CCN(CC5)C6=CC7=NON=C7C=C6

>  <InChI Std. ID>
InChI=1S/C26H27BrN6O2/c1-31-14-15(11-18-17-3-2-4-21-24(17)19(13-23(18)31)25(27)28-21)26(34)33-9-7-32(8-10-33)16-5-6-20-22(12-16)30-35-29-20/h2-6,12,15,18,23,28H,7-11,13-14H2,1H3/t15-,18-,23-/m0/s1

>  <InChI Key>
GZFMZJDVLOZLLL-WIRVKHDMSA-N

