
 CHEMBL252231

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.2019   -0.8103    2.0998 C   0  0  0  0  0
    3.4584   -0.6189    1.3761 N   0  0  0  0  0
    3.4125    0.6710    0.6617 C   0  0  0  0  0
    4.5644    0.8487   -0.3343 C   0  0  0  0  0
    4.4999   -0.2300   -1.4273 C   0  0  0  0  0
    3.6921   -1.4817   -1.0262 C   0  0  0  0  0
    3.8869   -1.7633    0.5237 C   0  0  0  0  0
    3.3640   -3.1757    0.9933 C   0  0  0  0  0
    3.8094   -4.2537    0.0651 C   0  0  0  0  0
    3.9809   -5.6102    0.1829 C   0  0  0  0  0
    4.3768   -6.1074   -1.0343 N   0  0  0  0  0
    4.4489   -5.0877   -1.9584 C   0  0  0  0  0
    4.7703   -5.0648   -3.3153 C   0  0  0  0  0
    4.7116   -3.8156   -3.9523 C   0  0  0  0  0
    4.3639   -2.6459   -3.2600 C   0  0  0  0  0
    4.0765   -2.6757   -1.8869 C   0  0  0  0  0
    4.1082   -3.9337   -1.2755 C   0  0  0  0  0
    3.7111   -6.6392    1.7096 Br  0  0  0  0  0
    4.4934    2.2415   -0.9657 C   0  0  0  0  0
    3.4903    2.9449   -0.8270 O   0  0  0  0  0
    5.5591    2.6568   -1.7597 N   0  0  0  0  0
    6.9324    2.1448   -1.6251 C   0  0  0  0  0
    7.7667    2.3147   -2.9080 C   0  0  0  0  0
    7.6706    3.6787   -3.4638 N   0  0  0  0  0
    6.2722    4.1152   -3.6632 C   0  0  0  0  0
    5.4643    3.9962   -2.3623 C   0  0  0  0  0
    8.6735    4.6294   -3.2702 C   0  0  0  0  0
    9.0339    5.0239   -2.0324 C   0  0  0  0  0
   10.0490    6.0167   -1.8119 C   0  0  0  0  0
   10.6704    6.5847   -2.8483 C   0  0  0  0  0
   10.3160    6.1819   -4.2307 C   0  0  0  0  0
   10.9101    6.7189   -5.1640 O   0  0  0  0  0
    9.3235    5.2108   -4.3614 N   0  0  0  0  0
    8.9799    4.7697   -5.7052 C   0  0  0  0  0
    1.9619    0.0758    2.6997 H   0  0  0  0  0
    2.2745   -1.6364    2.8141 H   0  0  0  0  0
    1.3621   -0.9957    1.4207 H   0  0  0  0  0
    3.4509    1.4792    1.4042 H   0  0  0  0  0
    2.4547    0.7777    0.1319 H   0  0  0  0  0
    5.5015    0.7693    0.2299 H   0  0  0  0  0
    5.5272   -0.5222   -1.6792 H   0  0  0  0  0
    4.0759    0.1829   -2.3526 H   0  0  0  0  0
    2.6244   -1.2933   -1.2066 H   0  0  0  0  0
    4.9782   -1.8170    0.6700 H   0  0  0  0  0
    2.2677   -3.1908    1.0094 H   0  0  0  0  0
    3.7250   -3.3797    2.0080 H   0  0  0  0  0
    4.5651   -7.0805   -1.2246 H   0  0  0  0  0
    5.0376   -5.9632   -3.8604 H   0  0  0  0  0
    4.9392   -3.7540   -5.0152 H   0  0  0  0  0
    4.3237   -1.7087   -3.8098 H   0  0  0  0  0
    6.9390    1.0929   -1.3407 H   0  0  0  0  0
    7.3883    2.6944   -0.7941 H   0  0  0  0  0
    8.8115    2.0427   -2.7175 H   0  0  0  0  0
    7.3939    1.6169   -3.6681 H   0  0  0  0  0
    6.2304    5.1465   -4.0334 H   0  0  0  0  0
    5.8201    3.4788   -4.4342 H   0  0  0  0  0
    5.8318    4.7100   -1.6153 H   0  0  0  0  0
    4.4185    4.2458   -2.5701 H   0  0  0  0  0
    8.5496    4.6237   -1.1499 H   0  0  0  0  0
   10.2904    6.2966   -0.7924 H   0  0  0  0  0
   11.4382    7.3387   -2.7378 H   0  0  0  0  0
    9.0961    3.6830   -5.7759 H   0  0  0  0  0
    9.6230    5.2262   -6.4631 H   0  0  0  0  0
    7.9453    5.0507   -5.9253 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  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 47  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  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 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 33  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252231

>  <PubChem CID>
44447077

>  <Formula>
C26H30BrN5O2

>  <Molecular Weight>
524.463000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Br)C(=O)N5CCN(CC5)C6=CC=CC(=O)N6C

>  <Isomeric SMILES>
CN1C[C@H](C[C@@H]2[C@@H]1CC3=C(NC4=CC=CC2=C34)Br)C(=O)N5CCN(CC5)C6=CC=CC(=O)N6C

>  <InChI Std. ID>
InChI=1S/C26H30BrN5O2/c1-29-15-16(13-18-17-5-3-6-20-24(17)19(14-21(18)29)25(27)28-20)26(34)32-11-9-31(10-12-32)22-7-4-8-23(33)30(22)2/h3-8,16,18,21,28H,9-15H2,1-2H3/t16-,18-,21-/m0/s1

>  <InChI Key>
AWFDCTXCTHGORH-MDKPJZGXSA-N

