
 CGP-25827A

 64 63  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    3.0822    0.0286    0.0168 C   0  0  0  0  0
    3.6008   -0.5924   -1.3252 C   0  0  0  0  0
    4.9302   -1.3099   -1.2241 C   0  0  0  0  0
    5.0204   -2.5525   -0.5857 C   0  0  0  0  0
    6.2470   -3.2184   -0.5018 C   0  0  0  0  0
    7.4057   -2.6428   -1.0251 C   0  0  0  0  0
    7.3211   -1.4176   -1.6820 C   0  0  0  0  0
    6.0886   -0.7671   -1.7953 C   0  0  0  0  0
    8.5478   -3.3820   -0.8816 O   0  0  0  0  0
    9.7612   -2.6378   -0.8478 C   0  0  0  0  0
    3.4716    1.4454    0.3237 N   0  0  0  0  0
    4.9105    1.7042    0.1678 C   0  0  0  0  0
    5.3389    3.1263    0.6084 C   0  0  0  0  0
    5.2009    3.3768    2.0972 C   0  0  0  0  0
    6.1342    2.8447    3.0082 C   0  0  0  0  0
    6.0165    3.1005    4.3754 C   0  0  0  0  0
    4.9402    3.8745    4.8320 C   0  0  0  0  0
    3.9995    4.3959    3.9482 C   0  0  0  0  0
    4.1340    4.1489    2.5822 C   0  0  0  0  0
    4.8363    4.1159    6.1780 O   0  0  0  0  0
    6.9246    2.6355    5.3416 N   0  0  0  0  0
    8.0622    1.9101    5.1627 C   0  0  0  0  0
    8.7937    1.5763    6.0880 O   0  0  0  0  0
    6.6984    3.3478    0.2138 O   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.5373    1.4744    1.0525 C   0  0  0  0  0
   -0.6560    1.4828    1.9150 C   0  0  0  0  0
   -0.8423    2.2260    2.8579 O   0  0  0  0  0
   -1.6165    0.6918    1.4085 O   0  0  0  0  0
    0.6727    0.7531   -1.8550 C   0  0  0  0  0
   -0.3173    0.5567   -2.5332 O   0  0  0  0  0
    1.5322    1.7905   -1.9720 O   0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0
    0.8215   -0.4702    1.5556 H   0  0  0  0  0
    1.4797   -1.5339    0.3110 H   0  0  0  0  0
    0.7063   -1.1067   -1.1665 H   0  0  0  0  0
    3.3510   -0.6092    0.8783 H   0  0  0  0  0
    3.6492    0.1786   -2.1031 H   0  0  0  0  0
    2.8816   -1.3310   -1.6992 H   0  0  0  0  0
    4.1335   -3.0180   -0.1605 H   0  0  0  0  0
    6.3013   -4.1894   -0.0164 H   0  0  0  0  0
    8.1879   -0.9518   -2.1374 H   0  0  0  0  0
    6.0464    0.1759   -2.3353 H   0  0  0  0  0
   10.5747   -3.3370   -0.6315 H   0  0  0  0  0
    9.7391   -1.8895   -0.0480 H   0  0  0  0  0
    9.9794   -2.1743   -1.8147 H   0  0  0  0  0
    3.2528    1.5727    1.3175 H   0  0  0  0  0
    5.1703    1.6297   -0.8905 H   0  0  0  0  0
    5.5004    0.9575    0.7132 H   0  0  0  0  0
    4.7449    3.8645    0.0554 H   0  0  0  0  0
    6.9461    2.2394    2.6155 H   0  0  0  0  0
    3.1661    4.9962    4.3002 H   0  0  0  0  0
    3.3995    4.5646    1.8944 H   0  0  0  0  0
    4.0320    4.6368    6.3402 H   0  0  0  0  0
    6.7153    2.8919    6.3025 H   0  0  0  0  0
    8.2936    1.6437    4.1229 H   0  0  0  0  0
    7.0152    4.1251    0.7057 H   0  0  0  0  0
   -0.2058   -1.0372    0.2599 H   0  0  0  0  0
    0.9739    2.4513    0.8376 H   0  0  0  0  0
   -2.3692    0.8091    2.0278 H   0  0  0  0  0
    1.2998    2.2099   -2.8267 H   0  0  0  0  0
    1.7258    1.2235   -0.3874 H   0  0  0  0  0
   -0.3633    0.4774   -0.2867 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 11 47  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 25  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 57  1  0  0  0
 25 58  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 61  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CGP-25827A

>  <PubChem CID>
49800025

>  <Formula>
C23H30N2O9

>  <Molecular Weight>
478.498000

>  <IUPAC Name>
(E)-but-2-enedioic acid;N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O.O

>  <Isomeric SMILES>
C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\C(=O)O.O

>  <InChI Std. ID>
InChI=1S/C19H24N2O4.C4H4O4.H2O/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;/t13-,19+;;/m1../s1

>  <InChI Key>
AXAGNMKWGBWLMO-SGGYECELSA-N

