
 JNJ-39319202

 79 83  0  0  0  0  0  0  0  0999 V2000
    7.5360    7.2951    4.1693 C   0  0  0  0  0
    7.6443    8.1268    2.8958 C   0  0  0  0  0
    6.7071    7.7107    1.8425 N   0  0  0  0  0
    6.9668    6.3405    1.3438 C   0  0  0  0  0
    6.0061    5.9204    0.1989 C   0  0  0  0  0
    6.0602    6.8951   -0.9189 N   0  0  0  0  0
    5.8068    8.2759   -0.4351 C   0  0  0  0  0
    6.7885    8.6496    0.6966 C   0  0  0  0  0
    5.2767    6.4866   -2.0143 C   0  0  0  0  0
    3.9588    6.9367   -2.2381 C   0  0  0  0  0
    3.2050    6.5412   -3.3624 C   0  0  0  0  0
    3.7483    5.6790   -4.3064 C   0  0  0  0  0
    5.0322    5.2293   -4.0759 C   0  0  0  0  0
    5.7868    5.6019   -2.9602 C   0  0  0  0  0
    7.1344    4.9656   -3.0493 C   0  0  0  0  0
    7.0425    4.1448   -4.2563 N   0  0  0  0  0
    5.8446    4.3496   -4.9208 C   0  0  0  0  0
    5.4843    3.9251   -6.0024 O   0  0  0  0  0
    8.2307    3.4924   -4.8076 C   0  0  0  0  0
    7.9584    2.2740   -5.7171 C   0  0  0  0  0
    7.2296    1.1379   -4.9834 C   0  0  0  0  0
    6.9960   -0.0814   -5.8763 C   0  0  0  0  0
    5.9387    0.2018   -6.8561 N   0  0  0  0  0
    5.4701   -1.0674   -7.8625 S   0  0  0  0  0
    4.6016   -0.5206   -8.8770 O   0  0  0  0  0
    6.6582   -1.8235   -8.2049 O   0  0  0  0  0
    4.4726   -2.1900   -6.9133 C   0  0  0  0  0
    4.5785   -3.5462   -6.6676 C   0  0  0  0  0
    3.5284   -4.0305   -5.8351 C   0  0  0  0  0
    2.6571   -3.0273   -5.4726 C   0  0  0  0  0
    3.1123   -1.5127   -6.1267 S   0  0  0  0  0
    9.1412    4.5011   -5.4949 C   0  0  0  0  0
   10.4522    4.6877   -5.0258 C   0  0  0  0  0
   11.2898    5.6537   -5.5958 C   0  0  0  0  0
   10.8331    6.4232   -6.6786 C   0  0  0  0  0
    9.5422    6.2189   -7.1721 C   0  0  0  0  0
    8.7020    5.2705   -6.5808 C   0  0  0  0  0
   11.7207    7.3258   -7.2090 O   0  0  0  0  0
   11.1516    8.4704   -7.8304 C   0  0  0  0  0
   12.5688    5.8987   -5.1608 O   0  0  0  0  0
   12.8317    5.6119   -3.7934 C   0  0  0  0  0
    8.1328    7.7538    4.9650 H   0  0  0  0  0
    7.9133    6.2787    4.0230 H   0  0  0  0  0
    6.5003    7.2367    4.5199 H   0  0  0  0  0
    8.6803    8.1102    2.5357 H   0  0  0  0  0
    7.4184    9.1645    3.1739 H   0  0  0  0  0
    6.8382    5.6150    2.1542 H   0  0  0  0  0
    8.0028    6.2603    0.9883 H   0  0  0  0  0
    6.3021    4.9221   -0.1437 H   0  0  0  0  0
    4.9824    5.8502    0.5903 H   0  0  0  0  0
    5.9328    8.9883   -1.2595 H   0  0  0  0  0
    4.7877    8.3775   -0.0415 H   0  0  0  0  0
    7.8106    8.6759    0.2960 H   0  0  0  0  0
    6.5407    9.6627    1.0366 H   0  0  0  0  0
    3.4739    7.6064   -1.5333 H   0  0  0  0  0
    2.1942    6.9207   -3.4918 H   0  0  0  0  0
    3.1960    5.3716   -5.1877 H   0  0  0  0  0
    7.9167    5.7197   -3.1763 H   0  0  0  0  0
    7.3472    4.3114   -2.2000 H   0  0  0  0  0
    8.7631    3.1028   -3.9287 H   0  0  0  0  0
    8.9182    1.8858   -6.0849 H   0  0  0  0  0
    7.4021    2.5718   -6.6117 H   0  0  0  0  0
    6.2729    1.4882   -4.5804 H   0  0  0  0  0
    7.8435    0.8262   -4.1293 H   0  0  0  0  0
    6.6849   -0.9226   -5.2472 H   0  0  0  0  0
    7.9263   -0.3515   -6.3865 H   0  0  0  0  0
    6.0440    1.0616   -7.3977 H   0  0  0  0  0
    5.3765   -4.1547   -7.0772 H   0  0  0  0  0
    3.4146   -5.0617   -5.5227 H   0  0  0  0  0
    1.7725   -3.1073   -4.8553 H   0  0  0  0  0
   10.8125    4.0662   -4.2119 H   0  0  0  0  0
    9.1646    6.7764   -8.0229 H   0  0  0  0  0
    7.6971    5.1380   -6.9794 H   0  0  0  0  0
   11.9597    9.1854   -8.0135 H   0  0  0  0  0
   10.4176    8.9564   -7.1783 H   0  0  0  0  0
   10.7114    8.2152   -8.7991 H   0  0  0  0  0
   13.0890    4.5552   -3.6718 H   0  0  0  0  0
   11.9955    5.8874   -3.1407 H   0  0  0  0  0
   13.6958    6.2088   -3.4867 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 11 12  2  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 15 59  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 19 32  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 24  1  0  0  0
 23 67  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 68  1  0  0  0
 29 30  2  0  0  0
 29 69  1  0  0  0
 30 31  1  0  0  0
 30 70  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 71  1  0  0  0
 34 35  2  0  0  0
 34 40  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 72  1  0  0  0
 37 73  1  0  0  0
 38 39  1  0  0  0
 39 74  1  0  0  0
 39 75  1  0  0  0
 39 76  1  0  0  0
 40 41  1  0  0  0
 41 77  1  0  0  0
 41 78  1  0  0  0
 41 79  1  0  0  0
M  END

>  <Chemical Name>
JNJ-39319202

>  <PubChem CID>
25126427

>  <Formula>
C30H38N4O5S2

>  <Molecular Weight>
598.777000

>  <IUPAC Name>
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)C(CCCNS(=O)(=O)C4=CC=CS4)C5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)[C@H](CCCNS(=O)(=O)C4=CC=CS4)C5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C30H38N4O5S2/c1-4-32-15-17-33(18-16-32)26-9-5-8-23-24(26)21-34(30(23)35)25(22-12-13-27(38-2)28(20-22)39-3)10-6-14-31-41(36,37)29-11-7-19-40-29/h5,7-9,11-13,19-20,25,31H,4,6,10,14-18,21H2,1-3H3/t25-/m1/s1

>  <InChI Key>
MWCLCGKVMLYVJI-RUZDIDTESA-N

