
 CHEMBL2178810

 65 67  0  0  0  0  0  0  0  0999 V2000
    1.8682   -0.6025    1.6336 C   0  0  0  0  0
    3.1398   -0.4762    0.8360 C   0  0  0  0  0
    3.8457    0.7454    0.8829 C   0  0  0  0  0
    4.9458    1.0285    0.0479 C   0  0  0  0  0
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    2.7909   -2.7270   -0.1790 C   0  0  0  0  0
    1.7167   -2.6193   -0.7722 O   0  0  0  0  0
    3.2976   -3.9575    0.2589 N   0  0  0  0  0
    2.5046   -5.1243   -0.1159 C   0  0  0  0  0
    4.2579   -4.1995    1.3644 C   0  0  0  0  0
    5.5419   -3.3827    1.4073 C   0  0  0  0  0
    3.5599   -4.1348    2.7250 C   0  0  0  0  0
    3.1715   -3.1378    3.3109 O   0  0  0  0  0
    3.3367   -5.3560    3.2535 O   0  0  0  0  0
    5.1020   -2.2054   -1.9761 C   0  0  0  0  0
    5.6476    2.3519    0.0676 C   0  0  0  0  0
    5.0727    3.4919    0.6661 C   0  0  0  0  0
    5.7296    4.7278    0.7000 C   0  0  0  0  0
    6.9608    4.8824    0.0757 C   0  0  0  0  0
    7.5550    3.7856   -0.5360 C   0  0  0  0  0
    6.9150    2.5390   -0.5211 C   0  0  0  0  0
    5.1261    5.8513    1.3398 N   0  0  0  0  0
    3.9789    6.7470    0.4686 S   0  0  0  0  0
    4.0452    8.0838    1.0213 O   0  0  0  0  0
    4.1667    6.4987   -0.9437 O   0  0  0  0  0
    2.3916    6.0883    0.9586 C   0  0  0  0  0
    1.2376    6.3925    0.2145 C   0  0  0  0  0
    0.0170    5.8188    0.6113 C   0  0  0  0  0
   -0.0570    4.9725    1.7240 C   0  0  0  0  0
    1.0881    4.6785    2.4735 C   0  0  0  0  0
    2.3059    5.2671    2.0963 C   0  0  0  0  0
    1.0471    3.7730    3.6730 C   0  0  0  0  0
   -1.6017    4.3220    2.1405 Cl  0  0  0  0  0
    1.2522    7.2968   -0.9879 C   0  0  0  0  0
    1.7188   -1.6158    2.0104 H   0  0  0  0  0
    1.0130   -0.3347    1.0042 H   0  0  0  0  0
    1.8777    0.0646    2.5007 H   0  0  0  0  0
    3.4872    1.4913    1.5873 H   0  0  0  0  0
    6.1188    0.1726   -1.5621 H   0  0  0  0  0
    1.9028   -4.9393   -1.0109 H   0  0  0  0  0
    1.8379   -5.3857    0.7103 H   0  0  0  0  0
    3.1752   -5.9603   -0.3316 H   0  0  0  0  0
    4.5995   -5.2358    1.2323 H   0  0  0  0  0
    5.3735   -2.3434    1.6997 H   0  0  0  0  0
    6.0657   -3.4138    0.4495 H   0  0  0  0  0
    6.2207   -3.7984    2.1627 H   0  0  0  0  0
    2.8338   -5.1709    4.0738 H   0  0  0  0  0
    6.1477   -2.4808   -1.8040 H   0  0  0  0  0
    5.0182   -1.7401   -2.9641 H   0  0  0  0  0
    4.5179   -3.1266   -2.0026 H   0  0  0  0  0
    4.0939    3.4257    1.1244 H   0  0  0  0  0
    7.4593    5.8464    0.0507 H   0  0  0  0  0
    8.5172    3.8935   -1.0286 H   0  0  0  0  0
    7.4432    1.7137   -0.9931 H   0  0  0  0  0
    5.7640    6.4995    1.8033 H   0  0  0  0  0
   -0.8894    6.0350    0.0490 H   0  0  0  0  0
    3.1906    5.0736    2.6974 H   0  0  0  0  0
    2.0549    3.5294    4.0235 H   0  0  0  0  0
    0.5616    2.8232    3.4241 H   0  0  0  0  0
    0.5101    4.2563    4.4951 H   0  0  0  0  0
    0.2368    7.5823   -1.2818 H   0  0  0  0  0
    1.7135    6.7905   -1.8413 H   0  0  0  0  0
    1.7874    8.2258   -0.7713 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 14  1  0  0  0
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 14 16  1  0  0  0
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 16 49  1  0  0  0
 17 50  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 24 25  1  0  0  0
 24 57  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 36  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 35  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 36 63  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178810

>  <PubChem CID>
59174152

>  <Formula>
C27H29ClN2O5S

>  <Molecular Weight>
529.048000

>  <IUPAC Name>
(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1C(=O)N(C)C(C)C(=O)O)C)C2=CC(=CC=C2)NS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C(=O)N(C)[C@@H](C)C(=O)O)C)C2=CC(=CC=C2)NS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)C

>  <InChI Std. ID>
InChI=1S/C27H29ClN2O5S/c1-15-13-24(16(2)12-23(15)28)36(34,35)29-22-9-7-8-20(14-22)21-10-17(3)25(18(4)11-21)26(31)30(6)19(5)27(32)33/h7-14,19,29H,1-6H3,(H,32,33)/t19-/m0/s1

>  <InChI Key>
ANOBKCGPGHZZIZ-IBGZPJMESA-N

