
 CHEMBL250978

 69 71  0  0  0  0  0  0  0  0999 V2000
    2.5173   -0.5926    0.6476 C   0  0  0  0  0
    3.1583    0.2984    1.5540 O   0  0  0  0  0
    3.8085    1.3427    0.9416 C   0  0  0  0  0
    5.0967    1.6679    1.3958 C   0  0  0  0  0
    5.7604    2.7628    0.8312 C   0  0  0  0  0
    5.1555    3.5469   -0.1689 C   0  0  0  0  0
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    6.2938    4.4940   -2.2376 C   0  0  0  0  0
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    8.8784    1.1108   -2.9807 C   0  0  0  0  0
    7.6225    1.1791   -3.5790 C   0  0  0  0  0
    6.7909    2.2735   -3.3363 C   0  0  0  0  0
    5.1986    6.0077   -0.6366 N   0  0  0  0  0
    4.9888    6.4290    0.7573 C   0  0  0  0  0
    4.3762    7.8468    0.8154 C   0  0  0  0  0
    5.2125    8.9161    0.1102 C   0  0  0  0  0
    6.5579    9.0807    0.7775 C   0  0  0  0  0
    6.6563    9.7182    1.8270 O   0  0  0  0  0
    7.7700    8.4043    0.2262 C   0  0  0  0  0
    8.8264    8.1518    1.1123 C   0  0  0  0  0
    9.9664    7.4764    0.6744 C   0  0  0  0  0
   10.0439    7.0208   -0.6455 C   0  0  0  0  0
    9.0113    7.2900   -1.5404 C   0  0  0  0  0
    7.8780    7.9879   -1.1058 C   0  0  0  0  0
   11.1447    6.3192   -1.0548 O   0  0  0  0  0
   10.9953    7.1649    1.6236 N   0  0  0  0  0
   10.8082    5.6743    2.4151 S   0  0  0  0  0
   10.3261    5.9942    3.7420 O   0  0  0  0  0
   10.1198    4.7203    1.5727 O   0  0  0  0  0
   12.5108    5.1792    2.5523 C   0  0  0  0  0
    3.0751    7.8048    0.2059 O   0  0  0  0  0
    5.6213    0.8589    2.3722 O   0  0  0  0  0
    6.9278    1.1677    2.8399 C   0  0  0  0  0
    3.1861   -0.8869   -0.1689 H   0  0  0  0  0
    1.5914   -0.1605    0.2560 H   0  0  0  0  0
    2.2478   -1.4959    1.2038 H   0  0  0  0  0
    6.7635    3.0294    1.1519 H   0  0  0  0  0
    3.3668    3.7994   -1.3667 H   0  0  0  0  0
    2.1804    1.9102   -0.3700 H   0  0  0  0  0
    6.8629    4.8478   -0.1932 H   0  0  0  0  0
    6.8038    5.3814   -2.6354 H   0  0  0  0  0
    5.3799    4.3885   -2.8380 H   0  0  0  0  0
    8.8263    4.0151   -1.2261 H   0  0  0  0  0
   10.2789    2.0797   -1.6623 H   0  0  0  0  0
    9.5216    0.2543   -3.1639 H   0  0  0  0  0
    7.2857    0.3764   -4.2298 H   0  0  0  0  0
    5.8102    2.3039   -3.8057 H   0  0  0  0  0
    4.2793    5.9389   -1.0767 H   0  0  0  0  0
    5.9327    6.4115    1.3128 H   0  0  0  0  0
    4.2963    5.7370    1.2502 H   0  0  0  0  0
    4.2333    8.1131    1.8697 H   0  0  0  0  0
    4.6992    9.8851    0.1741 H   0  0  0  0  0
    5.2853    8.7303   -0.9628 H   0  0  0  0  0
    8.7435    8.4587    2.1532 H   0  0  0  0  0
    9.0621    6.9575   -2.5736 H   0  0  0  0  0
    7.0874    8.1721   -1.8273 H   0  0  0  0  0
   10.9668    5.9398   -1.9315 H   0  0  0  0  0
   11.0949    7.8909    2.3363 H   0  0  0  0  0
   12.9204    5.0193    1.5553 H   0  0  0  0  0
   12.5491    4.2551    3.1306 H   0  0  0  0  0
   13.0618    5.9636    3.0814 H   0  0  0  0  0
    2.6448    8.6572    0.3935 H   0  0  0  0  0
    7.1848    0.4427    3.6180 H   0  0  0  0  0
    6.9616    2.1645    3.2923 H   0  0  0  0  0
    7.6674    1.0702    2.0381 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
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 11 12  2  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
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 29 61  1  0  0  0
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 30 62  1  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
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 36 37  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL250978

>  <PubChem CID>
44444163

>  <Formula>
C27H32N2O7S

>  <Molecular Weight>
528.620000

>  <IUPAC Name>
N-[5-[(3R)-4-[[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-hydroxybutanoyl]-2-hydroxyphenyl]methanesulfonamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C(CC2=CC=CC=C2)NCC(CC(=O)C3=CC(=C(C=C3)O)NS(=O)(=O)C)O)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)[C@@H](CC2=CC=CC=C2)NC[C@@H](CC(=O)C3=CC(=C(C=C3)O)NS(=O)(=O)C)O)OC

>  <InChI Std. ID>
InChI=1S/C27H32N2O7S/c1-35-26-12-10-19(15-27(26)36-2)22(13-18-7-5-4-6-8-18)28-17-21(30)16-25(32)20-9-11-24(31)23(14-20)29-37(3,33)34/h4-12,14-15,21-22,28-31H,13,16-17H2,1-3H3/t21-,22-/m1/s1

>  <InChI Key>
AFMJYZZCXPWXQR-FGZHOGPDSA-N

