
 CHEMBL286126

 74 76  0  0  0  0  0  0  0  0999 V2000
    2.8679    1.2515   -0.5147 C   0  0  0  0  0
    2.3056    2.9279   -0.7509 S   0  0  0  0  0
    2.2603    3.2040   -2.1719 O   0  0  0  0  0
    1.1302    3.1195    0.0730 O   0  0  0  0  0
    3.5312    3.8610   -0.0334 N   0  0  0  0  0
    4.8045    3.8337   -0.6928 C   0  0  0  0  0
    5.0827    4.7220   -1.7333 C   0  0  0  0  0
    6.2757    4.6259   -2.4412 C   0  0  0  0  0
    7.1989    3.6322   -2.0990 C   0  0  0  0  0
    6.9383    2.7361   -1.0471 C   0  0  0  0  0
    5.7310    2.8541   -0.3445 C   0  0  0  0  0
    7.9688    1.7013   -0.6545 C   0  0  0  0  0
    8.9536    2.2672    0.3960 C   0  0  0  0  0
    9.9413    1.2381    0.7764 N   0  0  0  0  0
   10.8760    1.7098    1.8162 C   0  0  0  0  0
   11.7651    0.5587    2.2850 C   0  0  0  0  0
   12.7678    0.1078    1.2264 C   0  0  0  0  0
   13.5481    1.2257    0.6491 N   0  0  0  0  0
   12.7743    2.4310    0.2894 C   0  0  0  0  0
   11.8047    2.8469    1.3899 C   0  0  0  0  0
   14.5843    0.8651   -0.2501 C   0  0  0  0  0
   15.0967   -0.4447   -0.3225 C   0  0  0  0  0
   16.1245   -0.8130   -1.2069 C   0  0  0  0  0
   16.7062    0.1353   -2.0444 C   0  0  0  0  0
   16.2355    1.4456   -1.9887 C   0  0  0  0  0
   15.2068    1.7996   -1.0998 C   0  0  0  0  0
   17.8162   -0.1794   -2.9896 C   0  0  0  0  0
   18.0343    0.5469   -3.9529 O   0  0  0  0  0
   18.5870   -1.2824   -2.6974 N   0  0  0  0  0
   19.6358   -1.7497   -3.6024 C   0  0  0  0  0
   20.7903   -2.3549   -2.8026 C   0  0  0  0  0
   21.4660   -1.3257   -1.9021 C   0  0  0  0  0
   22.5306   -1.9878   -1.0797 C   0  0  0  0  0
   22.3544   -2.6069   -0.0445 O   0  0  0  0  0
   23.7521   -1.8934   -1.6334 O   0  0  0  0  0
   19.0472   -2.8103   -4.5358 C   0  0  0  0  0
   18.0087   -3.4336   -4.3723 O   0  0  0  0  0
   19.8455   -3.0823   -5.5897 O   0  0  0  0  0
    7.3320    0.5355   -0.1227 O   0  0  0  0  0
    4.1698    5.6983   -2.0220 O   0  0  0  0  0
    3.1321    1.1044    0.5334 H   0  0  0  0  0
    3.7143    1.0584   -1.1750 H   0  0  0  0  0
    2.0452    0.5851   -0.7842 H   0  0  0  0  0
    3.1745    4.8227   -0.0194 H   0  0  0  0  0
    6.5061    5.3143   -3.2487 H   0  0  0  0  0
    8.1311    3.5651   -2.6574 H   0  0  0  0  0
    5.5169    2.1771    0.4793 H   0  0  0  0  0
    8.5154    1.3770   -1.5485 H   0  0  0  0  0
    8.3957    2.5656    1.2924 H   0  0  0  0  0
    9.4455    3.1535   -0.0172 H   0  0  0  0  0
   10.4614    0.9487   -0.0537 H   0  0  0  0  0
   10.2847    2.0410    2.6795 H   0  0  0  0  0
   11.1537   -0.2969    2.5983 H   0  0  0  0  0
   12.3173    0.8811    3.1784 H   0  0  0  0  0
   13.4310   -0.5967    1.7406 H   0  0  0  0  0
   12.2486   -0.4347    0.4263 H   0  0  0  0  0
   13.4308    3.2950    0.1471 H   0  0  0  0  0
   12.2333    2.2604   -0.6499 H   0  0  0  0  0
   12.3848    3.1725    2.2644 H   0  0  0  0  0
   11.2378    3.7274    1.0692 H   0  0  0  0  0
   14.7105   -1.2416    0.3048 H   0  0  0  0  0
   16.4253   -1.8550   -1.2228 H   0  0  0  0  0
   16.6732    2.2113   -2.6271 H   0  0  0  0  0
   14.9252    2.8470   -1.1016 H   0  0  0  0  0
   18.2885   -1.9270   -1.9807 H   0  0  0  0  0
   19.9799   -0.9110   -4.2181 H   0  0  0  0  0
   21.5356   -2.7840   -3.4848 H   0  0  0  0  0
   20.4244   -3.1937   -2.1944 H   0  0  0  0  0
   20.7580   -0.8620   -1.2064 H   0  0  0  0  0
   21.9063   -0.5123   -2.4902 H   0  0  0  0  0
   24.3360   -2.3800   -1.0145 H   0  0  0  0  0
   19.3568   -3.7696   -6.0898 H   0  0  0  0  0
    8.0212    0.1075    0.4240 H   0  0  0  0  0
    4.3185    5.9937   -2.9363 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 47  1  0  0  0
 12 39  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
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 17 56  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 23 24  2  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 63  1  0  0  0
 26 64  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 30 36  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 71  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 72  1  0  0  0
 39 73  1  0  0  0
 40 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL286126

>  <PubChem CID>
10627031

>  <Formula>
C26H34N4O9S

>  <Molecular Weight>
578.637000

>  <IUPAC Name>
(2S)-2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]pentanedioic acid

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CS(=O)(=O)NC1=C(C=CC(=C1)C(CNC2CCN(CC2)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)O)O

>  <Isomeric SMILES>
CS(=O)(=O)NC1=C(C=CC(=C1)[C@H](CNC2CCN(CC2)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C26H34N4O9S/c1-40(38,39)29-21-14-17(4-8-22(21)31)23(32)15-27-18-10-12-30(13-11-18)19-5-2-16(3-6-19)25(35)28-20(26(36)37)7-9-24(33)34/h2-6,8,14,18,20,23,27,29,31-32H,7,9-13,15H2,1H3,(H,28,35)(H,33,34)(H,36,37)/t20-,23-/m0/s1

>  <InChI Key>
AZINCISUKKFOHZ-REWPJTCUSA-N

