
 CHEMBL567759

 94 99  0  0  0  0  0  0  0  0999 V2000
   -0.2020    1.6899    1.9013 C   0  0  0  0  0
    0.5523    2.8918    2.3230 C   0  0  0  0  0
    1.6691    3.5162    1.7934 C   0  0  0  0  0
    1.9544    4.5836    2.6773 C   0  0  0  0  0
    1.0457    4.6492    3.6629 N   0  0  0  0  0
    0.2229    3.6172    3.4302 N   0  0  0  0  0
    3.0536    5.5782    2.6699 C   0  0  0  0  0
    2.5243    3.0183    0.3910 S   0  0  0  0  0
    3.1299    1.7629    0.7773 O   0  0  0  0  0
    1.5551    3.0924   -0.6773 O   0  0  0  0  0
    3.7937    4.0491    0.0125 N   0  0  0  0  0
    3.4716    5.2886   -0.7155 C   0  0  0  0  0
    4.6525    6.2406   -0.5368 C   0  0  0  0  0
    4.2805    7.7036   -0.8077 C   0  0  0  0  0
    5.4851    8.6443   -0.5791 C   0  0  0  0  0
    6.5526    8.4618   -1.6588 C   0  0  0  0  0
    6.4091    8.9756   -2.9539 C   0  0  0  0  0
    7.3561    8.7173   -3.9479 C   0  0  0  0  0
    8.4718    7.9175   -3.6817 C   0  0  0  0  0
    8.6419    7.4220   -2.3862 C   0  0  0  0  0
    7.6978    7.6963   -1.3866 C   0  0  0  0  0
    9.3499    7.7004   -4.7098 O   0  0  0  0  0
   10.1250    6.5099   -4.6223 C   0  0  0  0  0
    7.1382    9.3445   -5.1470 O   0  0  0  0  0
    6.8942    8.4283   -6.2102 C   0  0  0  0  0
    5.1011   10.0439   -0.3850 N   0  0  0  0  0
    5.1821   10.6686    0.8230 C   0  0  0  0  0
    5.5486   10.2278    1.8948 O   0  0  0  0  0
    4.6992   12.0321    0.6216 C   0  0  0  0  0
    4.3237   12.1828   -0.7158 C   0  0  0  0  0
    4.3451   10.7995   -1.2366 C   0  0  0  0  0
    3.6520   10.3791   -2.1468 O   0  0  0  0  0
    4.0353   13.4417   -1.2645 C   0  0  0  0  0
    3.9563   14.4704   -0.2847 C   0  0  0  0  0
    4.2409   14.2845    1.0866 C   0  0  0  0  0
    4.6613   13.0510    1.5490 C   0  0  0  0  0
    3.9436   13.7591   -2.6287 N   0  0  0  0  0
    3.6741   15.1539   -3.0391 C   0  0  0  0  0
    3.9137   15.4224   -4.5323 C   0  0  0  0  0
    3.2847   14.4834   -5.4625 N   0  0  0  0  0
    3.7528   13.1360   -5.1216 C   0  0  0  0  0
    3.7040   12.7019   -3.6340 C   0  0  0  0  0
    1.8342   14.6037   -5.7007 C   0  0  0  0  0
    0.8739   13.9934   -4.6678 C   0  0  0  0  0
    1.4230   16.0226   -6.1016 C   0  0  0  0  0
    1.5129   16.4133   -7.4485 C   0  0  0  0  0
    1.1568   17.7037   -7.8456 C   0  0  0  0  0
    0.7232   18.6299   -6.9003 C   0  0  0  0  0
    0.6412   18.2658   -5.5587 C   0  0  0  0  0
    0.9832   16.9710   -5.1623 C   0  0  0  0  0
   -1.0662    1.5102    2.5492 H   0  0  0  0  0
    0.4399    0.8042    1.9447 H   0  0  0  0  0
   -0.5673    1.8025    0.8762 H   0  0  0  0  0
   -0.5427    3.4610    4.0783 H   0  0  0  0  0
    3.1112    6.1160    3.6227 H   0  0  0  0  0
    2.8856    6.3263    1.8913 H   0  0  0  0  0
    4.0216    5.0956    2.5126 H   0  0  0  0  0
    4.5505    3.5027   -0.4025 H   0  0  0  0  0
    2.5531    5.7349   -0.3242 H   0  0  0  0  0
    3.3302    5.0665   -1.7786 H   0  0  0  0  0
    5.4609    5.9143   -1.2013 H   0  0  0  0  0
    5.0463    6.1634    0.4847 H   0  0  0  0  0
    3.4687    7.9897   -0.1267 H   0  0  0  0  0
    3.8895    7.7990   -1.8273 H   0  0  0  0  0
    5.9464    8.3404    0.3706 H   0  0  0  0  0
    5.5477    9.5695   -3.2370 H   0  0  0  0  0
    9.5102    6.8292   -2.1165 H   0  0  0  0  0
    7.8609    7.2858   -0.3909 H   0  0  0  0  0
   10.5975    6.3463   -5.5956 H   0  0  0  0  0
    9.4982    5.6369   -4.4068 H   0  0  0  0  0
   10.9209    6.6156   -3.8789 H   0  0  0  0  0
    5.9795    8.7478   -6.7203 H   0  0  0  0  0
    6.7536    7.3916   -5.8831 H   0  0  0  0  0
    7.7202    8.4839   -6.9254 H   0  0  0  0  0
    3.6750   15.4836   -0.5620 H   0  0  0  0  0
    4.1668   15.1285    1.7692 H   0  0  0  0  0
    4.9446   12.8894    2.5834 H   0  0  0  0  0
    4.3564   15.8337   -2.5139 H   0  0  0  0  0
    2.6526   15.4315   -2.7630 H   0  0  0  0  0
    3.6626   16.4615   -4.7673 H   0  0  0  0  0
    4.9989   15.3725   -4.7061 H   0  0  0  0  0
    3.2536   12.3789   -5.7401 H   0  0  0  0  0
    4.8058   13.0848   -5.4347 H   0  0  0  0  0
    2.7338   12.2394   -3.4314 H   0  0  0  0  0
    4.4971   11.9544   -3.5515 H   0  0  0  0  0
    1.6499   14.0002   -6.6027 H   0  0  0  0  0
    0.9977   14.4075   -3.6657 H   0  0  0  0  0
    0.9961   12.9081   -4.6077 H   0  0  0  0  0
   -0.1680   14.1686   -4.9626 H   0  0  0  0  0
    1.8663   15.7077   -8.1978 H   0  0  0  0  0
    1.2245   17.9861   -8.8930 H   0  0  0  0  0
    0.4541   19.6364   -7.2088 H   0  0  0  0  0
    0.3138   18.9912   -4.8188 H   0  0  0  0  0
    0.9174   16.7171   -4.1081 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  6 54  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  7 57  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 58  1  0  0  0
 12 13  1  0  0  0
 12 59  1  0  0  0
 12 60  1  0  0  0
 13 14  1  0  0  0
 13 61  1  0  0  0
 13 62  1  0  0  0
 14 15  1  0  0  0
 14 63  1  0  0  0
 14 64  1  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 65  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 66  1  0  0  0
 18 19  2  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 67  1  0  0  0
 21 68  1  0  0  0
 22 23  1  0  0  0
 23 69  1  0  0  0
 23 70  1  0  0  0
 23 71  1  0  0  0
 24 25  1  0  0  0
 25 72  1  0  0  0
 25 73  1  0  0  0
 25 74  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 36  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 75  1  0  0  0
 35 36  2  0  0  0
 35 76  1  0  0  0
 36 77  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 78  1  0  0  0
 38 79  1  0  0  0
 39 40  1  0  0  0
 39 80  1  0  0  0
 39 81  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
 41 82  1  0  0  0
 41 83  1  0  0  0
 42 84  1  0  0  0
 42 85  1  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
 43 86  1  0  0  0
 44 87  1  0  0  0
 44 88  1  0  0  0
 44 89  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 90  1  0  0  0
 47 48  2  0  0  0
 47 91  1  0  0  0
 48 49  1  0  0  0
 48 92  1  0  0  0
 49 50  2  0  0  0
 49 93  1  0  0  0
 50 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL567759

>  <PubChem CID>
23627666

>  <Formula>
C37H44N6O6S

>  <Molecular Weight>
700.855000

>  <IUPAC Name>
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(C(=NN1)C)S(=O)(=O)NCCCC(C2=CC(=C(C=C2)OC)OC)N3C(=O)C4=C(C3=O)C(=CC=C4)N5CCN(CC5)C(C)C6=CC=CC=C6

>  <Isomeric SMILES>
CC1=C(C(=NN1)C)S(=O)(=O)NCCC[C@H](C2=CC(=C(C=C2)OC)OC)N3C(=O)C4=C(C3=O)C(=CC=C4)N5CCN(CC5)[C@H](C)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C37H44N6O6S/c1-24-35(25(2)40-39-24)50(46,47)38-18-10-15-30(28-16-17-32(48-4)33(23-28)49-5)43-36(44)29-13-9-14-31(34(29)37(43)45)42-21-19-41(20-22-42)26(3)27-11-7-6-8-12-27/h6-9,11-14,16-17,23,26,30,38H,10,15,18-22H2,1-5H3,(H,39,40)/t26-,30-/m1/s1

>  <InChI Key>
DJKJQQZHJKJZBN-PDDLMNHVSA-N

