
 CHEMBL3322598

 76 79  0  0  0  0  0  0  0  0999 V2000
    3.5329    0.7882   -2.8687 C   0  0  0  0  0
    4.0882    0.0507   -1.6650 C   0  0  0  0  0
    4.7476    1.0090   -0.8267 O   0  0  0  0  0
    6.0645    1.2202   -1.0696 C   0  0  0  0  0
    6.7543    0.5055   -1.7932 O   0  0  0  0  0
    6.5291    2.3579   -0.4491 N   0  0  0  0  0
    7.9443    2.7166   -0.5099 C   0  0  0  0  0
    8.1441    4.2002   -0.8440 C   0  0  0  0  0
    7.2977    5.0982   -0.0422 N   0  0  0  0  0
    5.8843    4.6993    0.0438 C   0  0  0  0  0
    5.7020    3.2182    0.3959 C   0  0  0  0  0
    7.7249    6.4241    0.0770 C   0  0  0  0  0
    8.8578    6.7722   -0.2750 O   0  0  0  0  0
    6.7891    7.4388    0.7791 C   0  0  0  0  0
    6.9090    7.2699    2.2991 C   0  0  0  0  0
    5.9684    8.2016    3.0669 C   0  0  0  0  0
    6.0883    8.0626    4.5598 C   0  0  0  0  0
    5.9586    8.9643    5.3710 O   0  0  0  0  0
    6.2686    6.7964    4.9787 O   0  0  0  0  0
    7.1541    8.7925    0.3729 N   0  0  0  0  0
    6.4543    9.4702   -0.6039 C   0  0  0  0  0
    5.4374    9.0355   -1.1318 O   0  0  0  0  0
    6.9789   10.8330   -0.9337 C   0  0  0  0  0
    6.1862   11.6906   -1.6554 C   0  0  0  0  0
    6.6742   12.9630   -1.7351 C   0  0  0  0  0
    7.8369   13.3699   -1.2225 N   0  0  0  0  0
    8.5794   12.4340   -0.6018 C   0  0  0  0  0
    8.1818   11.1667   -0.4012 N   0  0  0  0  0
    9.9355   12.8303   -0.1694 C   0  0  0  0  0
   10.3940   14.1551   -0.3289 C   0  0  0  0  0
   11.6868   14.5364    0.0417 C   0  0  0  0  0
   12.5551   13.5994    0.5898 C   0  0  0  0  0
   12.1318   12.2849    0.7646 C   0  0  0  0  0
   10.8382   11.9056    0.3874 C   0  0  0  0  0
    5.9620   13.9970   -2.3877 N   0  0  0  0  0
    6.1734   14.0618   -4.0738 S   0  0  0  0  0
    6.5961   12.7727   -4.5731 O   0  0  0  0  0
    5.0000   14.7267   -4.5975 O   0  0  0  0  0
    7.5392   15.1976   -4.2684 C   0  0  0  0  0
    8.8223   14.8243   -3.8611 C   0  0  0  0  0
    9.8781   15.7285   -3.9829 C   0  0  0  0  0
    9.6615   16.9827   -4.5526 C   0  0  0  0  0
    8.3891   17.3366   -5.0043 C   0  0  0  0  0
    7.3225   16.4477   -4.8584 C   0  0  0  0  0
    2.9707    0.1164   -3.5211 H   0  0  0  0  0
    4.3409    1.2503   -3.4459 H   0  0  0  0  0
    2.8752    1.6024   -2.5441 H   0  0  0  0  0
    4.7513   -0.7693   -1.9621 H   0  0  0  0  0
    3.2698   -0.3850   -1.0830 H   0  0  0  0  0
    8.4731    2.0972   -1.2414 H   0  0  0  0  0
    8.3644    2.4959    0.4767 H   0  0  0  0  0
    9.2010    4.4571   -0.7143 H   0  0  0  0  0
    7.8873    4.3847   -1.8944 H   0  0  0  0  0
    5.3517    5.2934    0.7880 H   0  0  0  0  0
    5.4387    4.9140   -0.9357 H   0  0  0  0  0
    6.0122    3.0361    1.4308 H   0  0  0  0  0
    4.6408    2.9622    0.3208 H   0  0  0  0  0
    5.7581    7.2691    0.4599 H   0  0  0  0  0
    7.9436    7.4521    2.6191 H   0  0  0  0  0
    6.6926    6.2281    2.5664 H   0  0  0  0  0
    4.9254    8.0139    2.7918 H   0  0  0  0  0
    6.2045    9.2441    2.8255 H   0  0  0  0  0
    6.2841    6.8728    5.9569 H   0  0  0  0  0
    8.1004    9.1185    0.5552 H   0  0  0  0  0
    5.2319   11.4004   -2.0721 H   0  0  0  0  0
    9.7394   14.9134   -0.7559 H   0  0  0  0  0
   12.0108   15.5642   -0.1006 H   0  0  0  0  0
   13.5610   13.8924    0.8793 H   0  0  0  0  0
   12.8096   11.5487    1.1899 H   0  0  0  0  0
   10.5440   10.8661    0.5241 H   0  0  0  0  0
    6.2456   14.8881   -1.9801 H   0  0  0  0  0
    9.0142   13.8372   -3.4513 H   0  0  0  0  0
   10.8729   15.4495   -3.6423 H   0  0  0  0  0
   10.4890   17.6803   -4.6600 H   0  0  0  0  0
    8.2307   18.3044   -5.4746 H   0  0  0  0  0
    6.3371   16.7349   -5.2199 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
 10 55  1  0  0  0
 11 56  1  0  0  0
 11 57  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 16 62  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 63  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 25 26  2  0  0  0
 25 35  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 32 33  1  0  0  0
 32 68  1  0  0  0
 33 34  2  0  0  0
 33 69  1  0  0  0
 34 70  1  0  0  0
 35 36  1  0  0  0
 35 71  1  0  0  0
 36 39  1  0  0  0
 36 38  2  0  0  0
 36 37  2  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 72  1  0  0  0
 41 42  2  0  0  0
 41 73  1  0  0  0
 42 43  1  0  0  0
 42 74  1  0  0  0
 43 44  2  0  0  0
 43 75  1  0  0  0
 44 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3322598

>  <PubChem CID>
12000848

>  <Formula>
C29H32N6O8S

>  <Molecular Weight>
624.669000

>  <IUPAC Name>
(4S)-4-[[6-(benzenesulfonamido)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H32N6O8S/c1-2-43-29(40)35-17-15-34(16-18-35)28(39)22(13-14-25(36)37)31-27(38)23-19-24(32-26(30-23)20-9-5-3-6-10-20)33-44(41,42)21-11-7-4-8-12-21/h3-12,19,22H,2,13-18H2,1H3,(H,31,38)(H,36,37)(H,30,32,33)/t22-/m0/s1

>  <InChI Key>
ALKDZRHBQQEWFQ-QFIPXVFZSA-N

