
 CHEMBL254505

 67 72  0  0  0  0  0  0  0  0999 V2000
    2.6392   -5.6318   -1.5613 C   0  0  0  0  0
    2.1559   -4.4174   -0.7821 C   0  0  0  0  0
    2.2436   -3.1831   -1.5620 N   0  0  0  0  0
    1.1242   -2.8281   -2.3183 C   0  0  0  0  0
    0.0788   -3.4730   -2.3763 O   0  0  0  0  0
    1.2235   -1.5737   -3.1043 C   0  0  0  0  0
    2.3549   -0.8649   -3.0834 C   0  0  0  0  0
    3.4807   -1.3244   -2.3171 C   0  0  0  0  0
    3.4345   -2.4543   -1.5818 C   0  0  0  0  0
    4.5604   -2.8975   -0.8811 N   0  0  0  0  0
    4.8747   -2.2634    0.4322 C   0  0  0  0  0
    5.8398   -3.1548    1.2432 C   0  0  0  0  0
    7.0435   -3.4554    0.4540 N   0  0  0  0  0
    6.7211   -4.1236   -0.8124 C   0  0  0  0  0
    5.7835   -3.2404   -1.6554 C   0  0  0  0  0
    8.1752   -2.6778    0.6776 C   0  0  0  0  0
    8.2359   -1.9201    1.6472 O   0  0  0  0  0
    9.3448   -2.8119   -0.2993 C   0  0  0  0  0
   10.0707   -4.1209   -0.1553 C   0  0  0  0  0
   11.5119   -3.7143   -0.3879 C   0  0  0  0  0
   12.0338   -2.6391    1.1223 C   0  0  0  0  0
   12.5023   -0.7911    0.7947 C   0  0  0  0  0
   12.3354   -0.2339   -1.0050 C   0  0  0  0  0
   12.5072    0.9202   -1.7176 C   0  0  0  0  0
   12.2502    0.6718   -3.0679 N   0  0  0  0  0
   11.8918   -0.6438   -3.3589 C   0  0  0  0  0
   11.5625   -1.3411   -4.5291 C   0  0  0  0  0
   11.2418   -2.7377   -4.4424 C   0  0  0  0  0
   11.2173   -3.4966   -3.2499 C   0  0  0  0  0
   11.5289   -2.8466   -2.0665 C   0  0  0  0  0
   11.8953   -1.3179   -2.1676 C   0  0  0  0  0
   13.0077    2.5691   -1.0194 Br  0  0  0  0  0
   12.1462   -2.1423   -0.0759 N   0  0  0  0  0
   10.4161   -1.6926   -0.1322 C   0  0  0  0  0
   13.5996   -2.5310   -0.6653 C   0  0  0  0  0
    2.5117   -6.5395   -0.9634 H   0  0  0  0  0
    3.6985   -5.5440   -1.8201 H   0  0  0  0  0
    2.0771   -5.7531   -2.4929 H   0  0  0  0  0
    2.7148   -4.3125    0.1543 H   0  0  0  0  0
    1.1120   -4.5821   -0.4891 H   0  0  0  0  0
    0.3518   -1.2811   -3.6739 H   0  0  0  0  0
    2.4509    0.0555   -3.6488 H   0  0  0  0  0
    4.3833   -0.7237   -2.3584 H   0  0  0  0  0
    3.9536   -2.1171    1.0085 H   0  0  0  0  0
    5.3267   -1.2787    0.2590 H   0  0  0  0  0
    6.0927   -2.6670    2.1897 H   0  0  0  0  0
    5.3580   -4.1101    1.4827 H   0  0  0  0  0
    7.6132   -4.3715   -1.3862 H   0  0  0  0  0
    6.2223   -5.0679   -0.5618 H   0  0  0  0  0
    6.3022   -2.3202   -1.9517 H   0  0  0  0  0
    5.5086   -3.7849   -2.5664 H   0  0  0  0  0
    8.9413   -2.7063   -1.3137 H   0  0  0  0  0
    9.7419   -4.8499   -0.9021 H   0  0  0  0  0
    9.9490   -4.5734    0.8344 H   0  0  0  0  0
   12.1632   -4.6012   -0.4661 H   0  0  0  0  0
   12.9056   -3.1139    1.5842 H   0  0  0  0  0
   13.5638   -0.6158    1.0504 H   0  0  0  0  0
   11.8589   -0.1161    1.3826 H   0  0  0  0  0
   12.3251    1.3905   -3.7696 H   0  0  0  0  0
   11.5546   -0.8446   -5.4950 H   0  0  0  0  0
   11.0020   -3.2512   -5.3751 H   0  0  0  0  0
   10.9695   -4.5511   -3.2665 H   0  0  0  0  0
   10.2327   -1.2202    0.8446 H   0  0  0  0  0
   10.1608   -0.8707   -0.8144 H   0  0  0  0  0
   14.0690   -1.7769   -1.3095 H   0  0  0  0  0
   13.6831   -3.4982   -1.1773 H   0  0  0  0  0
   14.3085   -2.6041    0.1745 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 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 30  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 31  1  0  0  0
 24 25  1  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL254505

>  <PubChem CID>
44447049

>  <Formula>
C27H32BrN5O2

>  <Molecular Weight>
538.490000

>  <IUPAC Name>
6-[4-[(6aR,9R,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]piperazin-1-yl]-1-ethylpyridin-2-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C(=O)C=CC=C1N2CCN(CC2)C(=O)C3CC4C(CC5=C(NC6=CC=CC4=C56)Br)N(C3)C

>  <Isomeric SMILES>
CCN1C(=O)C=CC=C1N2CCN(CC2)C(=O)[C@@H]3C[C@H]4[C@@H](CC5=C(NC6=CC=CC4=C56)Br)N(C3)C

>  <InChI Std. ID>
InChI=1S/C27H32BrN5O2/c1-3-33-23(8-5-9-24(33)34)31-10-12-32(13-11-31)27(35)17-14-19-18-6-4-7-21-25(18)20(26(28)29-21)15-22(19)30(2)16-17/h4-9,17,19,22,29H,3,10-16H2,1-2H3/t17-,19-,22-/m1/s1

>  <InChI Key>
HINUKPGHYMZLRL-SFGWALBWSA-N

