
 CHEMBL414628

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.9128   -1.3722    1.0285 C   0  0  0  0  0
    2.9447   -0.5971    0.3239 O   0  0  0  0  0
    3.3415    0.6810    0.0091 C   0  0  0  0  0
    2.4192    1.7545    0.1258 C   0  0  0  0  0
    2.9118    3.0324   -0.2226 C   0  0  0  0  0
    4.1867    3.2207   -0.7682 C   0  0  0  0  0
    5.0603    2.1492   -0.9000 C   0  0  0  0  0
    4.6334    0.8838   -0.5161 C   0  0  0  0  0
    4.7134    4.8516   -1.2602 S   0  0  0  0  0
    3.9193    5.8091   -0.5140 O   0  0  0  0  0
    6.1584    4.8780   -1.1780 O   0  0  0  0  0
    4.2333    4.9416   -2.8902 N   0  0  0  0  0
    2.7717    5.0911   -3.1665 C   0  0  0  0  0
    2.4280    4.1192   -4.3089 C   0  0  0  0  0
    3.7537    3.5343   -4.6668 C   0  0  0  0  0
    4.7621    4.0059   -3.8303 C   0  0  0  0  0
    6.0817    3.6360   -4.0199 C   0  0  0  0  0
    6.3641    2.7142   -5.0307 C   0  0  0  0  0
    5.3462    2.2024   -5.8502 C   0  0  0  0  0
    4.0260    2.6220   -5.6748 C   0  0  0  0  0
    8.3266    2.0890   -5.3278 I   0  0  0  0  0
    1.0992    1.6719    0.6007 N   0  0  0  0  0
    0.0542    2.3640   -0.1958 C   0  0  0  0  0
   -0.5675    1.4053   -1.2390 C   0  0  0  0  0
   -1.1416    0.1809   -0.6419 N   0  0  0  0  0
   -0.0877   -0.4890    0.1590 C   0  0  0  0  0
    0.5648    0.4385    1.2162 C   0  0  0  0  0
    4.4547   -0.7786    1.7734 H   0  0  0  0  0
    4.6057   -1.8482    0.3278 H   0  0  0  0  0
    3.3797   -2.1675    1.5587 H   0  0  0  0  0
    2.2931    3.9101   -0.0448 H   0  0  0  0  0
    6.0621    2.2839   -1.2979 H   0  0  0  0  0
    5.3161    0.0508   -0.6565 H   0  0  0  0  0
    2.5784    6.1259   -3.4713 H   0  0  0  0  0
    2.1440    4.8835   -2.2960 H   0  0  0  0  0
    1.9822    4.6514   -5.1552 H   0  0  0  0  0
    1.7400    3.3402   -3.9643 H   0  0  0  0  0
    6.8736    4.0548   -3.4083 H   0  0  0  0  0
    5.5737    1.4849   -6.6357 H   0  0  0  0  0
    3.2369    2.2404   -6.3163 H   0  0  0  0  0
    0.4087    3.2639   -0.7073 H   0  0  0  0  0
   -0.7309    2.7021    0.4934 H   0  0  0  0  0
   -1.3626    1.9316   -1.7785 H   0  0  0  0  0
    0.1873    1.1243   -1.9841 H   0  0  0  0  0
   -1.8862    0.4596   -0.0032 H   0  0  0  0  0
   -0.5377   -1.3487    0.6671 H   0  0  0  0  0
    0.6602   -0.8901   -0.5323 H   0  0  0  0  0
   -0.2184    0.7409    1.9254 H   0  0  0  0  0
    1.2994   -0.0830    1.8364 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL414628

>  <PubChem CID>
10413595

>  <Formula>
C19H22IN3O3S

>  <Molecular Weight>
499.367000

>  <IUPAC Name>
6-iodo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-2,3-dihydroindole

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2CCC3=C2C=C(C=C3)I)N4CCNCC4

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2CCC3=C2C=C(C=C3)I)N4CCNCC4

>  <InChI Std. ID>
InChI=1S/C19H22IN3O3S/c1-26-19-5-4-16(13-18(19)22-10-7-21-8-11-22)27(24,25)23-9-6-14-2-3-15(20)12-17(14)23/h2-5,12-13,21H,6-11H2,1H3

>  <InChI Key>
JZKXKHVOIUMWCS-UHFFFAOYSA-N

