
 CHEMBL1642423

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.6379   -1.2273    1.1631 C   0  0  0  0  0
    2.8956   -0.1570    0.5014 N   0  0  0  0  0
    3.8004    0.8657   -0.0689 C   0  0  0  0  0
    4.5872    0.4365   -1.3304 C   0  0  0  0  0
    3.6816   -0.1088   -2.3668 N   0  0  0  0  0
    2.7835   -1.1631   -1.8462 C   0  0  0  0  0
    2.0349   -0.6811   -0.5821 C   0  0  0  0  0
    4.1782   -0.2322   -3.6307 C   0  0  0  0  0
    4.3592   -1.4097   -4.3119 C   0  0  0  0  0
    4.8868   -1.0934   -5.5357 N   0  0  0  0  0
    4.9237    0.2725   -5.7342 C   0  0  0  0  0
    4.5410    0.8400   -4.5076 C   0  0  0  0  0
    4.5247    2.2471   -4.3864 C   0  0  0  0  0
    4.8962    3.0364   -5.4758 C   0  0  0  0  0
    5.2507    2.4599   -6.6892 C   0  0  0  0  0
    5.2589    1.0703   -6.8435 C   0  0  0  0  0
    4.8980    4.9201   -5.3018 Br  0  0  0  0  0
    5.2509   -2.2749   -6.7010 S   0  0  0  0  0
    5.4641   -3.5175   -5.9843 O   0  0  0  0  0
    4.1850   -2.1371   -7.6782 O   0  0  0  0  0
    6.7793   -1.8212   -7.4699 C   0  0  0  0  0
    6.7904   -1.7614   -8.8755 C   0  0  0  0  0
    7.9383   -1.3607   -9.5567 C   0  0  0  0  0
    9.0836   -1.0274   -8.8419 C   0  0  0  0  0
    9.0857   -1.1108   -7.4478 C   0  0  0  0  0
    7.9380   -1.5158   -6.7516 C   0  0  0  0  0
    8.1031   -1.6351   -4.8658 Br  0  0  0  0  0
    2.9454   -1.9530    1.6043 H   0  0  0  0  0
    4.2317   -0.8224    1.9900 H   0  0  0  0  0
    4.3139   -1.7683    0.4936 H   0  0  0  0  0
    4.5021    1.2134    0.6993 H   0  0  0  0  0
    3.1888    1.7407   -0.3270 H   0  0  0  0  0
    5.1323    1.3105   -1.7037 H   0  0  0  0  0
    5.3367   -0.3205   -1.0678 H   0  0  0  0  0
    2.0326   -1.4217   -2.6036 H   0  0  0  0  0
    3.3572   -2.0707   -1.6223 H   0  0  0  0  0
    1.3432    0.1207   -0.8738 H   0  0  0  0  0
    1.4019   -1.4912   -0.1994 H   0  0  0  0  0
    4.1923   -2.4395   -4.0260 H   0  0  0  0  0
    4.2075    2.7015   -3.4528 H   0  0  0  0  0
    5.5177    3.0864   -7.5376 H   0  0  0  0  0
    5.5122    0.6468   -7.8098 H   0  0  0  0  0
    5.9020   -2.0171   -9.4527 H   0  0  0  0  0
    7.9370   -1.3085  -10.6435 H   0  0  0  0  0
    9.9812   -0.7118   -9.3695 H   0  0  0  0  0
    9.9994   -0.8601   -6.9116 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1642423

>  <PubChem CID>
23652788

>  <Formula>
C19H19Br2N3O2S

>  <Molecular Weight>
513.248000

>  <IUPAC Name>
5-bromo-1-(2-bromophenyl)sulfonyl-3-(4-methylpiperazin-1-yl)indole

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2=CN(C3=C2C=C(C=C3)Br)S(=O)(=O)C4=CC=CC=C4Br

>  <Isomeric SMILES>
CN1CCN(CC1)C2=CN(C3=C2C=C(C=C3)Br)S(=O)(=O)C4=CC=CC=C4Br

>  <InChI Std. ID>
InChI=1S/C19H19Br2N3O2S/c1-22-8-10-23(11-9-22)18-13-24(17-7-6-14(20)12-15(17)18)27(25,26)19-5-3-2-4-16(19)21/h2-7,12-13H,8-11H2,1H3

>  <InChI Key>
ALROIZLRKPMQIR-UHFFFAOYSA-N

