
 CHEMBL3797880

 59 62  0  0  0  0  0  0  0  0999 V2000
    2.2417   -0.6808   -3.1716 C   0  0  0  0  0
    2.2711    0.1885   -1.8915 C   0  0  0  0  0
    0.8001    0.3398   -1.4381 C   0  0  0  0  0
    3.0429   -0.5739   -0.7980 C   0  0  0  0  0
    2.9653    1.5463   -2.1228 C   0  0  0  0  0
    4.0487    1.6664   -3.0146 C   0  0  0  0  0
    4.6782    2.8951   -3.2413 C   0  0  0  0  0
    4.2388    4.0318   -2.5652 C   0  0  0  0  0
    3.1832    3.9451   -1.6591 C   0  0  0  0  0
    2.5662    2.7083   -1.4326 C   0  0  0  0  0
    4.9835    5.6034   -2.9009 S   0  0  0  0  0
    6.0890    5.4004   -3.8142 O   0  0  0  0  0
    3.9269    6.5458   -3.2016 O   0  0  0  0  0
    5.6381    6.0394   -1.3737 N   0  0  0  0  0
    6.3583    7.2847   -1.4187 C   0  0  0  0  0
    5.7475    8.4921   -1.1259 C   0  0  0  0  0
    6.3774    9.7122   -1.3143 C   0  0  0  0  0
    7.6742    9.7743   -1.7840 C   0  0  0  0  0
    8.3217    8.5667   -2.0793 C   0  0  0  0  0
    7.6640    7.3310   -1.9108 C   0  0  0  0  0
    8.5104   11.2518   -2.0310 Cl  0  0  0  0  0
    5.4001   10.7531   -0.9799 C   0  0  0  0  0
    5.5894   11.9508   -1.0581 O   0  0  0  0  0
    4.2547   10.1078   -0.5985 N   0  0  0  0  0
    4.4034    8.7551   -0.6219 C   0  0  0  0  0
    3.6356    7.8767   -0.2776 O   0  0  0  0  0
    3.0239   10.7829   -0.2544 C   0  0  0  0  0
    2.9507   11.1651    1.1967 C   0  0  0  0  0
    2.3277   10.3390    2.1270 C   0  0  0  0  0
    2.1813   10.6443    3.4366 N   0  0  0  0  0
    2.6966   11.8235    3.8450 C   0  0  0  0  0
    3.3745   12.6966    3.0109 C   0  0  0  0  0
    3.4977   12.3631    1.6653 C   0  0  0  0  0
    2.5837   12.2030    5.1673 O   0  0  0  0  0
    1.5557   11.4953    5.8525 C   0  0  0  0  0
    3.2421   -1.0025   -3.4801 H   0  0  0  0  0
    1.7868   -0.1387   -4.0088 H   0  0  0  0  0
    1.6602   -1.5974   -3.0146 H   0  0  0  0  0
    0.2287    0.9551   -2.1430 H   0  0  0  0  0
    0.7175    0.7944   -0.4450 H   0  0  0  0  0
    0.3032   -0.6357   -1.3724 H   0  0  0  0  0
    4.0835   -0.7544   -1.0922 H   0  0  0  0  0
    2.5828   -1.5482   -0.5954 H   0  0  0  0  0
    3.0609   -0.0130    0.1438 H   0  0  0  0  0
    4.4250    0.8038   -3.5591 H   0  0  0  0  0
    5.4969    2.9507   -3.9558 H   0  0  0  0  0
    2.8195    4.8265   -1.1360 H   0  0  0  0  0
    1.7570    2.6794   -0.7074 H   0  0  0  0  0
    4.8451    6.1087   -0.7204 H   0  0  0  0  0
    9.3391    8.5734   -2.4687 H   0  0  0  0  0
    8.1758    6.4113   -2.1900 H   0  0  0  0  0
    2.1783   10.1330   -0.5106 H   0  0  0  0  0
    2.9308   11.6848   -0.8722 H   0  0  0  0  0
    1.9055    9.3793    1.8365 H   0  0  0  0  0
    3.7807   13.6242    3.3975 H   0  0  0  0  0
    4.0112   13.0435    0.9882 H   0  0  0  0  0
    1.5135   11.8791    6.8766 H   0  0  0  0  0
    1.7690   10.4227    5.9098 H   0  0  0  0  0
    0.5800   11.6782    5.3881 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 48  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 25  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 51  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 55  1  0  0  0
 33 56  1  0  0  0
 34 35  1  0  0  0
 35 57  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3797880

>  <PubChem CID>
118204904

>  <Formula>
C25H24ClN3O5S

>  <Molecular Weight>
513.993000

>  <IUPAC Name>
4-tert-butyl-N-[7-chloro-2-[(6-methoxypyridin-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=C(C=C2)Cl)C(=O)N(C3=O)CC4=CN=C(C=C4)OC

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=C(C=C2)Cl)C(=O)N(C3=O)CC4=CN=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C25H24ClN3O5S/c1-25(2,3)16-6-8-17(9-7-16)35(32,33)28-19-11-10-18(26)21-22(19)24(31)29(23(21)30)14-15-5-12-20(34-4)27-13-15/h5-13,28H,14H2,1-4H3

>  <InChI Key>
GKQJTBZGTTXLHJ-UHFFFAOYSA-N

