
 CHEMBL3597618

 75 78  0  0  0  0  0  0  0  0999 V2000
   -2.6953   11.1086    3.7287 C   0  0  0  0  0
   -1.2152   11.1919    4.0056 C   0  0  0  0  0
   -0.4305   10.0102    4.0141 C   0  0  0  0  0
    0.9517   10.0949    4.2670 C   0  0  0  0  0
    1.5619   11.3200    4.5176 C   0  0  0  0  0
    0.7991   12.4819    4.5113 C   0  0  0  0  0
   -0.5749   12.4231    4.2560 C   0  0  0  0  0
   -1.4247   13.9309    4.2617 Cl  0  0  0  0  0
   -1.0098    8.6381    3.7302 C   0  0  0  0  0
   -0.9724    8.2989    2.2378 C   0  0  0  0  0
   -1.5498    6.9092    1.9731 C   0  0  0  0  0
   -1.5420    6.5707    0.4833 C   0  0  0  0  0
   -2.0062    5.2296    0.2891 O   0  0  0  0  0
   -3.3536    5.1022    0.0951 C   0  0  0  0  0
   -4.0038    4.1269    0.8530 C   0  0  0  0  0
   -5.3734    3.9026    0.6869 C   0  0  0  0  0
   -6.0889    4.6418   -0.2558 C   0  0  0  0  0
   -5.4314    5.5979   -1.0344 C   0  0  0  0  0
   -4.0618    5.8210   -0.8671 C   0  0  0  0  0
   -7.4903    4.4211   -0.4396 C   0  0  0  0  0
   -8.6686    4.2750   -0.6189 C   0  0  0  0  0
  -10.0745    4.2137   -0.8624 C   0  0  0  0  0
  -10.7612    2.9969   -1.0873 C   0  0  0  0  0
  -12.1397    3.0148   -1.3569 C   0  0  0  0  0
  -12.8289    4.2489   -1.3919 C   0  0  0  0  0
  -12.1493    5.4425   -1.1617 C   0  0  0  0  0
  -10.7882    5.4215   -0.9016 C   0  0  0  0  0
  -12.5738    1.6711   -1.5592 C   0  0  0  0  0
  -11.4696    0.8514   -1.3979 C   0  0  0  0  0
  -10.3781    1.6589   -1.1111 N   0  0  0  0  0
   -9.0278    1.1573   -0.9020 C   0  0  0  0  0
   -8.7313    0.8959    0.5497 C   0  0  0  0  0
   -8.2566    1.6765    1.3593 O   0  0  0  0  0
   -9.0391   -0.3598    0.9415 O   0  0  0  0  0
  -11.4158   -0.6374   -1.5167 C   0  0  0  0  0
  -13.9719    1.2388   -1.8888 C   0  0  0  0  0
  -14.8272    1.0518   -0.6358 C   0  0  0  0  0
  -16.2420    0.6190   -0.9948 C   0  0  0  0  0
  -17.0619    0.4295    0.2471 C   0  0  0  0  0
  -17.1564   -0.5963    0.8991 O   0  0  0  0  0
  -17.6927    1.5544    0.6315 O   0  0  0  0  0
   -3.1812   10.4580    4.4630 H   0  0  0  0  0
   -2.8690   10.7161    2.7222 H   0  0  0  0  0
   -3.2085   12.0707    3.7857 H   0  0  0  0  0
    1.5636    9.1942    4.2693 H   0  0  0  0  0
    2.6295   11.3688    4.7149 H   0  0  0  0  0
    1.2811   13.4370    4.7050 H   0  0  0  0  0
   -2.0325    8.5657    4.1153 H   0  0  0  0  0
   -0.4410    7.8861    4.2933 H   0  0  0  0  0
    0.0611    8.3417    1.8714 H   0  0  0  0  0
   -1.5380    9.0449    1.6669 H   0  0  0  0  0
   -2.5756    6.8495    2.3570 H   0  0  0  0  0
   -0.9774    6.1502    2.5208 H   0  0  0  0  0
   -0.5128    6.6015    0.1077 H   0  0  0  0  0
   -2.1056    7.3148   -0.0895 H   0  0  0  0  0
   -3.4440    3.5436    1.5792 H   0  0  0  0  0
   -5.8741    3.1504    1.2928 H   0  0  0  0  0
   -5.9788    6.1658   -1.7830 H   0  0  0  0  0
   -3.5639    6.5372   -1.5127 H   0  0  0  0  0
  -13.8952    4.2714   -1.5992 H   0  0  0  0  0
  -12.6855    6.3870   -1.1899 H   0  0  0  0  0
  -10.2685    6.3622   -0.7290 H   0  0  0  0  0
   -8.3017    1.8545   -1.3211 H   0  0  0  0  0
   -8.8894    0.2393   -1.4823 H   0  0  0  0  0
   -8.8390   -0.3640    1.9018 H   0  0  0  0  0
  -10.5661   -1.0852   -1.0001 H   0  0  0  0  0
  -11.3656   -0.9241   -2.5721 H   0  0  0  0  0
  -12.3170   -1.0864   -1.0854 H   0  0  0  0  0
  -13.9442    0.3037   -2.4618 H   0  0  0  0  0
  -14.4365    1.9827   -2.5481 H   0  0  0  0  0
  -14.8614    1.9858   -0.0601 H   0  0  0  0  0
  -14.3678    0.3050    0.0249 H   0  0  0  0  0
  -16.2391   -0.3281   -1.5463 H   0  0  0  0  0
  -16.7334    1.3559   -1.6405 H   0  0  0  0  0
  -18.1571    1.2977    1.4557 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  6  7  2  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 12 55  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 56  1  0  0  0
 16 17  2  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 58  1  0  0  0
 19 59  1  0  0  0
 20 21  3  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 30  1  0  0  0
 23 24  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 36  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 37 38  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 38 39  1  0  0  0
 38 73  1  0  0  0
 38 74  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597618

>  <PubChem CID>
122183753

>  <Formula>
C34H34ClNO5

>  <Molecular Weight>
572.098000

>  <IUPAC Name>
4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CC(=O)O)C)CCCC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CC(=O)O)C)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C34H34ClNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,16-17,19-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40)

>  <InChI Key>
HMRYVKBVRIXMOC-UHFFFAOYSA-N

