
 CHEMBL482627

 62 65  0  0  0  0  0  0  0  0999 V2000
   12.0976   -3.2924   -0.6479 C   0  0  0  0  0
   11.0113   -4.1368   -1.2750 C   0  0  0  0  0
    9.9234   -3.1233   -1.5316 C   0  0  0  0  0
    9.0926   -3.2470   -2.4153 O   0  0  0  0  0
   10.0745   -2.0908   -0.5933 N   0  0  0  0  0
   11.3262   -2.2372    0.1203 C   0  0  0  0  0
    9.1293   -1.0572   -0.2943 C   0  0  0  0  0
    7.7542   -1.0867   -0.6167 C   0  0  0  0  0
    6.9256    0.0284   -0.3702 C   0  0  0  0  0
    7.4213    1.1670    0.2532 C   0  0  0  0  0
    8.7473    1.1807    0.6688 C   0  0  0  0  0
    9.5868    0.0937    0.3827 C   0  0  0  0  0
    6.5077    2.1632    0.5045 O   0  0  0  0  0
    6.9311    3.4685    0.5887 C   0  0  0  0  0
    6.3571    4.2484    1.5919 C   0  0  0  0  0
    6.7139    5.5901    1.7229 C   0  0  0  0  0
    7.6469    6.1542    0.8508 C   0  0  0  0  0
    8.2183    5.3839   -0.1694 C   0  0  0  0  0
    7.8297    4.0434   -0.3129 C   0  0  0  0  0
    9.2630    5.9667   -1.0872 C   0  0  0  0  0
    8.7314    6.2700   -2.4941 C   0  0  0  0  0
    9.8645    6.5679   -3.3791 N   0  0  0  0  0
    9.4165    6.8441   -4.7527 C   0  0  0  0  0
   10.5971    6.9698   -5.7537 C   0  0  0  0  0
   11.2906    5.6400   -5.9892 C   0  0  0  0  0
   10.8011    4.7197   -6.9304 C   0  0  0  0  0
   11.4207    3.4812   -7.0955 C   0  0  0  0  0
   12.5271    3.1353   -6.3230 C   0  0  0  0  0
   13.0251    4.0390   -5.3855 C   0  0  0  0  0
   12.4139    5.2844   -5.2233 C   0  0  0  0  0
   10.8101    2.3672   -8.2564 Cl  0  0  0  0  0
   10.1156    7.4740   -7.0020 O   0  0  0  0  0
    6.9985   -2.2737   -1.0658 C   0  0  0  0  0
    6.0974   -2.2794   -1.8859 O   0  0  0  0  0
    7.2634   -3.3463   -0.2967 O   0  0  0  0  0
   12.7799   -3.8657   -0.0146 H   0  0  0  0  0
   12.6923   -2.8166   -1.4382 H   0  0  0  0  0
   10.6333   -4.8960   -0.5829 H   0  0  0  0  0
   11.3446   -4.6067   -2.2033 H   0  0  0  0  0
   11.9056   -1.3107    0.1338 H   0  0  0  0  0
   11.1102   -2.5625    1.1434 H   0  0  0  0  0
    5.8677   -0.0147   -0.6318 H   0  0  0  0  0
    9.1536    2.0284    1.2150 H   0  0  0  0  0
   10.6201    0.1967    0.6981 H   0  0  0  0  0
    5.6333    3.8099    2.2737 H   0  0  0  0  0
    6.2695    6.1952    2.5090 H   0  0  0  0  0
    7.9267    7.1983    0.9760 H   0  0  0  0  0
    8.2426    3.4455   -1.1223 H   0  0  0  0  0
   10.0956    5.2514   -1.1383 H   0  0  0  0  0
    9.6842    6.8798   -0.6465 H   0  0  0  0  0
    8.0429    7.1225   -2.4506 H   0  0  0  0  0
    8.1743    5.4094   -2.8838 H   0  0  0  0  0
   10.4708    5.7452   -3.4004 H   0  0  0  0  0
    8.8466    7.7815   -4.7624 H   0  0  0  0  0
    8.7319    6.0599   -5.1021 H   0  0  0  0  0
   11.3288    7.6998   -5.3853 H   0  0  0  0  0
    9.9354    4.9758   -7.5380 H   0  0  0  0  0
   13.0043    2.1673   -6.4486 H   0  0  0  0  0
   13.8888    3.7735   -4.7814 H   0  0  0  0  0
   12.8144    5.9774   -4.4848 H   0  0  0  0  0
    9.8383    8.3924   -6.8446 H   0  0  0  0  0
    6.7150   -4.0421   -0.7153 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 32 61  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL482627

>  <PubChem CID>
44579941

>  <Formula>
C27H27ClN2O5

>  <Molecular Weight>
494.972000

>  <IUPAC Name>
5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-(2-oxopyrrolidin-1-yl)benzoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(=O)N(C1)C2=C(C=C(C=C2)OC3=CC=CC(=C3)CCNCC(C4=CC(=CC=C4)Cl)O)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N(C1)C2=C(C=C(C=C2)OC3=CC=CC(=C3)CCNC[C@@H](C4=CC(=CC=C4)Cl)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H27ClN2O5/c28-20-6-2-5-19(15-20)25(31)17-29-12-11-18-4-1-7-21(14-18)35-22-9-10-24(23(16-22)27(33)34)30-13-3-8-26(30)32/h1-2,4-7,9-10,14-16,25,29,31H,3,8,11-13,17H2,(H,33,34)/t25-/m0/s1

>  <InChI Key>
JQIVPXQYQMWJIR-VWLOTQADSA-N

