
 CHEMBL503209

 58 61  0  0  0  0  0  0  0  0999 V2000
   12.7859    8.5512    2.7311 C   0  0  0  0  0
   12.2829    7.8390    1.6095 O   0  0  0  0  0
   10.9298    7.6677    1.5059 C   0  0  0  0  0
   10.4602    6.7453    0.5482 C   0  0  0  0  0
    9.0749    6.5865    0.3586 C   0  0  0  0  0
    8.1712    7.3390    1.1055 C   0  0  0  0  0
    8.6319    8.1988    2.1001 C   0  0  0  0  0
   10.0042    8.3802    2.2826 C   0  0  0  0  0
    6.8322    7.1622    0.8455 O   0  0  0  0  0
    6.0538    8.2845    0.6442 C   0  0  0  0  0
    4.6943    8.1480    0.9343 C   0  0  0  0  0
    3.8223    9.2283    0.7497 C   0  0  0  0  0
    4.3261   10.4617    0.3044 C   0  0  0  0  0
    3.3741   11.6205    0.1656 C   0  0  0  0  0
    2.1246   11.1393   -0.5653 C   0  0  0  0  0
    1.4325    9.9671    0.1655 C   0  0  0  0  0
    2.3577    9.1170    1.0820 C   0  0  0  0  0
    0.5703    9.1623   -0.7338 N   0  0  0  0  0
    1.3247    8.3861   -1.7427 C   0  0  0  0  0
    0.3740    7.5330   -2.6196 C   0  0  0  0  0
    1.1190    6.7286   -3.6544 C   0  0  0  0  0
    0.9087    6.9540   -5.0132 C   0  0  0  0  0
    1.5497    6.2966   -6.0055 N   0  0  0  0  0
    2.4406    5.3609   -5.6221 C   0  0  0  0  0
    2.7271    5.0461   -4.3061 C   0  0  0  0  0
    2.0493    5.7413   -3.3083 C   0  0  0  0  0
    3.2304    4.5528   -6.9121 Cl  0  0  0  0  0
   -0.3636    6.6281   -1.7928 O   0  0  0  0  0
    5.6813   10.5889   -0.0063 C   0  0  0  0  0
    6.5358    9.4950    0.1360 C   0  0  0  0  0
   11.4148    5.9272   -0.2627 C   0  0  0  0  0
   12.6299    5.9796   -0.2894 O   0  0  0  0  0
   10.7766    5.0172   -1.0271 O   0  0  0  0  0
   13.8784    8.5072    2.6909 H   0  0  0  0  0
   12.4657    8.0842    3.6680 H   0  0  0  0  0
   12.4962    9.6061    2.6942 H   0  0  0  0  0
    8.6890    5.8907   -0.3823 H   0  0  0  0  0
    7.9295    8.7554    2.7164 H   0  0  0  0  0
   10.3188    9.0998    3.0311 H   0  0  0  0  0
    4.3214    7.1971    1.3065 H   0  0  0  0  0
    3.1235   12.0089    1.1598 H   0  0  0  0  0
    3.8359   12.4368   -0.4013 H   0  0  0  0  0
    1.4168   11.9694   -0.6795 H   0  0  0  0  0
    2.4232   10.8612   -1.5818 H   0  0  0  0  0
    0.7150   10.4365    0.8540 H   0  0  0  0  0
    2.0413    8.0663    1.0828 H   0  0  0  0  0
    2.2338    9.4603    2.1185 H   0  0  0  0  0
    0.0663    8.4914   -0.1507 H   0  0  0  0  0
    2.0317    7.7245   -1.2310 H   0  0  0  0  0
    1.8953    9.0452   -2.4036 H   0  0  0  0  0
   -0.3530    8.1885   -3.1162 H   0  0  0  0  0
    0.1934    7.6966   -5.3595 H   0  0  0  0  0
    3.4534    4.2814   -4.0575 H   0  0  0  0  0
    2.2418    5.5073   -2.2637 H   0  0  0  0  0
   -1.0758    7.1585   -1.3959 H   0  0  0  0  0
    6.0796   11.5315   -0.3731 H   0  0  0  0  0
    7.5780    9.6101   -0.1482 H   0  0  0  0  0
   11.5146    4.5508   -1.4735 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 31  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 29  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
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 31 32  2  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL503209

>  <PubChem CID>
24950242

>  <Formula>
C25H25ClN2O5

>  <Molecular Weight>
468.934000

>  <IUPAC Name>
5-[[(7S)-7-[[(2R)-2-(6-chloropyridin-3-yl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methoxybenzoic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C(C=C1)OC2=CC3=C(CCC(C3)NCC(C4=CN=C(C=C4)Cl)O)C=C2)C(=O)O

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)OC2=CC3=C(CC[C@@H](C3)NC[C@@H](C4=CN=C(C=C4)Cl)O)C=C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H25ClN2O5/c1-32-23-8-7-20(12-21(23)25(30)31)33-19-6-3-15-2-5-18(10-17(15)11-19)27-14-22(29)16-4-9-24(26)28-13-16/h3-4,6-9,11-13,18,22,27,29H,2,5,10,14H2,1H3,(H,30,31)/t18-,22-/m0/s1

>  <InChI Key>
MVBZNYMDBPDLIU-AVRDEDQJSA-N

