
 CHEMBL302882

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2639    0.4497    0.1777 C   0  0  0  0  0
    2.6122   -0.0947    0.0098 N   0  0  0  0  0
    2.5451   -1.5274   -0.3901 C   0  0  0  0  0
    2.3010   -1.8525   -1.8980 C   0  0  0  0  0
    3.0970   -1.0137   -2.8236 N   0  0  0  0  0
    2.9581    0.4008   -2.4405 C   0  0  0  0  0
    3.3952    0.7083   -0.9728 C   0  0  0  0  0
    4.8970    0.5106   -0.7406 C   0  0  0  0  0
    5.5107   -0.2364    0.2545 C   0  0  0  0  0
    6.8628   -0.2026    0.0759 N   0  0  0  0  0
    7.1781    0.6081   -0.9852 C   0  0  0  0  0
    5.9760    1.1083   -1.4930 C   0  0  0  0  0
    6.0487    2.0246   -2.5669 C   0  0  0  0  0
    7.2926    2.3700   -3.1120 C   0  0  0  0  0
    8.4612    1.8234   -2.5941 C   0  0  0  0  0
    8.4327    0.9374   -1.5160 C   0  0  0  0  0
   10.1278    2.2962   -3.3565 Br  0  0  0  0  0
    2.6189   -3.3064   -2.1901 C   0  0  0  0  0
    3.8331   -3.8393   -2.5962 C   0  0  0  0  0
    3.6892   -5.1863   -2.7566 N   0  0  0  0  0
    2.4109   -5.5755   -2.4261 C   0  0  0  0  0
    1.7167   -4.4209   -2.0528 C   0  0  0  0  0
    0.3730   -4.5619   -1.6424 C   0  0  0  0  0
   -0.2322   -5.8221   -1.6348 C   0  0  0  0  0
    0.4852   -6.9529   -2.0271 C   0  0  0  0  0
    1.8274   -6.8542   -2.4286 C   0  0  0  0  0
    2.8752   -8.3434   -2.9637 Br  0  0  0  0  0
   -0.4407   -8.6172   -1.9808 Br  0  0  0  0  0
   -0.3401   -3.4615   -1.2359 O   0  0  0  0  0
    1.3077    1.4997    0.4902 H   0  0  0  0  0
    0.7350   -0.0845    0.9753 H   0  0  0  0  0
    0.6557    0.3871   -0.7313 H   0  0  0  0  0
    1.7885   -2.0423    0.2194 H   0  0  0  0  0
    3.4875   -1.9988   -0.0863 H   0  0  0  0  0
    1.2459   -1.6656   -2.1328 H   0  0  0  0  0
    4.0776   -1.2539   -2.6730 H   0  0  0  0  0
    3.5401    0.9911   -3.1516 H   0  0  0  0  0
    1.9181    0.7124   -2.5973 H   0  0  0  0  0
    3.2159    1.7758   -0.7814 H   0  0  0  0  0
    5.0859   -0.8072    1.0696 H   0  0  0  0  0
    7.5373   -0.6859    0.6526 H   0  0  0  0  0
    5.1510    2.4733   -2.9797 H   0  0  0  0  0
    7.3300    3.0683   -3.9436 H   0  0  0  0  0
    9.3441    0.5203   -1.1016 H   0  0  0  0  0
    4.7838   -3.3674   -2.8031 H   0  0  0  0  0
    4.4147   -5.8192   -3.0664 H   0  0  0  0  0
   -1.2660   -5.9270   -1.3204 H   0  0  0  0  0
   -1.2492   -3.7326   -1.0277 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  7  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 18  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 44  1  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL302882

>  <PubChem CID>
9938248

>  <Formula>
C21H19Br3N4O

>  <Molecular Weight>
583.122000

>  <IUPAC Name>
6,7-dibromo-3-[(2S,5R)-5-(6-bromo-1H-indol-3-yl)-4-methylpiperazin-2-yl]-1H-indol-4-ol

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CC(NCC1C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C(=CC(=C5Br)Br)O

>  <Isomeric SMILES>
CN1C[C@@H](NC[C@H]1C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C(=CC(=C5Br)Br)O

>  <InChI Std. ID>
InChI=1S/C21H19Br3N4O/c1-28-9-16(13-7-27-21-19(13)18(29)5-14(23)20(21)24)26-8-17(28)12-6-25-15-4-10(22)2-3-11(12)15/h2-7,16-17,25-27,29H,8-9H2,1H3/t16-,17+/m1/s1

>  <InChI Key>
AUJKXAIGSXKZBR-SJORKVTESA-N

