
 CHEMBL3914686

 69 72  0  0  0  0  0  0  0  0999 V2000
    6.7421   -0.8059    3.9660 C   0  0  0  0  0
    7.5784   -0.7635    2.7656 C   0  0  0  0  0
    8.2582   -0.6934    1.7820 C   0  0  0  0  0
    9.0825   -0.5479    0.5579 C   0  0  0  0  0
    8.4554   -1.2894   -0.6318 C   0  0  0  0  0
    8.4722   -2.7793   -0.4502 C   0  0  0  0  0
    9.1667   -3.4334    0.3061 O   0  0  0  0  0
    7.6286   -3.3928   -1.3071 O   0  0  0  0  0
    9.2389    0.9312    0.2141 C   0  0  0  0  0
    8.1083    1.7243   -0.0326 C   0  0  0  0  0
    8.2321    3.0776   -0.3448 C   0  0  0  0  0
    9.4909    3.6731   -0.4271 C   0  0  0  0  0
   10.6236    2.8945   -0.1773 C   0  0  0  0  0
   10.5023    1.5344    0.1415 C   0  0  0  0  0
    9.7247    4.9898   -0.7408 O   0  0  0  0  0
    8.5550    5.7589   -1.0383 C   0  0  0  0  0
    8.8749    7.1703   -1.4720 C   0  0  0  0  0
    9.9590    7.8810   -0.9466 C   0  0  0  0  0
   10.1816    9.2052   -1.3256 C   0  0  0  0  0
    9.3177    9.8348   -2.2234 C   0  0  0  0  0
    8.2120    9.1510   -2.7474 C   0  0  0  0  0
    8.0031    7.8195   -2.3652 C   0  0  0  0  0
    7.2970    9.8210   -3.7564 C   0  0  0  0  0
    5.8521    9.8682   -3.3952 N   0  0  0  0  0
    5.6943   10.6640   -2.1483 C   0  0  0  0  0
    4.6065   10.0965   -1.2701 C   0  0  0  0  0
    4.5570    8.7972   -0.7946 C   0  0  0  0  0
    3.1923    8.4925    0.1890 S   0  0  0  0  0
    2.6537   10.1048    0.0336 C   0  0  0  0  0
    3.5037   10.8570   -0.7460 C   0  0  0  0  0
    5.0668   10.4660   -4.5334 C   0  0  0  0  0
    5.1630    9.6696   -5.8595 C   0  0  0  0  0
    4.3866    8.3620   -5.7825 C   0  0  0  0  0
    3.0082    8.6196   -5.5132 O   0  0  0  0  0
    2.8304    9.2897   -4.2634 C   0  0  0  0  0
    3.5511   10.6317   -4.2788 C   0  0  0  0  0
    6.5422    0.2064    4.3348 H   0  0  0  0  0
    7.2315   -1.3704    4.7665 H   0  0  0  0  0
    5.7811   -1.2838    3.7548 H   0  0  0  0  0
   10.0758   -0.9708    0.7610 H   0  0  0  0  0
    9.0097   -1.0710   -1.5536 H   0  0  0  0  0
    7.4130   -0.9762   -0.7795 H   0  0  0  0  0
    7.7404   -4.3469   -1.1137 H   0  0  0  0  0
    7.1100    1.2953    0.0295 H   0  0  0  0  0
    7.3146    3.6303   -0.5129 H   0  0  0  0  0
   11.6110    3.3474   -0.2296 H   0  0  0  0  0
   11.4035    0.9562    0.3356 H   0  0  0  0  0
    7.9185    5.8268   -0.1471 H   0  0  0  0  0
    8.0111    5.2741   -1.8587 H   0  0  0  0  0
   10.6363    7.4066   -0.2393 H   0  0  0  0  0
   11.0313    9.7483   -0.9195 H   0  0  0  0  0
    9.5144   10.8651   -2.5100 H   0  0  0  0  0
    7.1455    7.2840   -2.7711 H   0  0  0  0  0
    7.4443    9.2318   -4.6663 H   0  0  0  0  0
    7.6602   10.8337   -3.9748 H   0  0  0  0  0
    5.5143   11.7234   -2.3707 H   0  0  0  0  0
    6.5970   10.6530   -1.5260 H   0  0  0  0  0
    5.2615    8.0016   -0.9896 H   0  0  0  0  0
    1.7458   10.4276    0.5250 H   0  0  0  0  0
    3.3330   11.9071   -0.9525 H   0  0  0  0  0
    5.4744   11.4689   -4.7243 H   0  0  0  0  0
    6.1901    9.4881   -6.1820 H   0  0  0  0  0
    4.7181   10.2885   -6.6517 H   0  0  0  0  0
    4.4383    7.8467   -6.7471 H   0  0  0  0  0
    4.7927    7.6849   -5.0230 H   0  0  0  0  0
    1.7558    9.4501   -4.1287 H   0  0  0  0  0
    3.1704    8.6377   -3.4536 H   0  0  0  0  0
    3.1388   11.2299   -5.1039 H   0  0  0  0  0
    3.3376   11.2090   -3.3798 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  3  3  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
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 14 47  1  0  0  0
 15 16  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
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 23 24  1  0  0  0
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 24 31  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
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 25 57  1  0  0  0
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 27 28  1  0  0  0
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 28 29  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
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 35 67  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3914686

>  <PubChem CID>
134142245

>  <Formula>
C30H33NO4S

>  <Molecular Weight>
503.657000

>  <IUPAC Name>
(3S)-3-[4-[[3-[[oxan-4-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC#CC(CC(=O)O)C1=CC=C(C=C1)OCC2=CC=CC(=C2)CN(CC3=CSC=C3)C4CCOCC4

>  <Isomeric SMILES>
CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CC=CC(=C2)CN(CC3=CSC=C3)C4CCOCC4

>  <InChI Std. ID>
InChI=1S/C30H33NO4S/c1-2-4-27(18-30(32)33)26-7-9-29(10-8-26)35-21-24-6-3-5-23(17-24)19-31(20-25-13-16-36-22-25)28-11-14-34-15-12-28/h3,5-10,13,16-17,22,27-28H,11-12,14-15,18-21H2,1H3,(H,32,33)/t27-/m0/s1

>  <InChI Key>
BAOQMYKUQLKZDR-MHZLTWQESA-N

