
 MK 571

 61 63  0  0  0  0  0  0  0  0999 V2000
    3.2757    1.5677   -1.8825 C   0  0  0  0  0
    2.5945    1.6614   -0.5997 N   0  0  0  0  0
    1.1933    2.0479   -0.6427 C   0  0  0  0  0
    3.1747    1.5174    0.6526 C   0  0  0  0  0
    2.5224    1.6608    1.6902 O   0  0  0  0  0
    4.6633    1.2488    0.7438 C   0  0  0  0  0
    5.4029    2.5769    0.6700 C   0  0  0  0  0
    7.2087    2.3232    0.6798 S   0  0  0  0  0
    7.7654    4.0769    0.5915 C   0  0  0  0  0
    7.3517    4.8570    1.8261 C   0  0  0  0  0
    7.9736    4.6773    3.0722 C   0  0  0  0  0
    7.5260    5.3688    4.1984 C   0  0  0  0  0
    6.4306    6.2279    4.1053 C   0  0  0  0  0
    5.7831    6.4149    2.8809 C   0  0  0  0  0
    6.2570    5.7393    1.7489 C   0  0  0  0  0
    4.5426    7.1885    2.7714 C   0  0  0  0  0
    4.3437    8.3981    3.3196 C   0  0  0  0  0
    3.0593    9.1102    3.2316 C   0  0  0  0  0
    2.0019    8.4164    2.7451 N   0  0  0  0  0
    0.8020    9.0145    2.6873 C   0  0  0  0  0
    0.6051   10.3491    3.0992 C   0  0  0  0  0
   -0.6701   10.9342    3.0188 C   0  0  0  0  0
   -1.7496   10.1965    2.5366 C   0  0  0  0  0
   -1.5510    8.8793    2.1370 C   0  0  0  0  0
   -0.2863    8.2988    2.2124 C   0  0  0  0  0
   -2.8797    7.9593    1.5452 Cl  0  0  0  0  0
    1.7126   11.0518    3.5879 C   0  0  0  0  0
    2.9533   10.4246    3.6617 C   0  0  0  0  0
    9.5753    4.0928    0.2784 S   0  0  0  0  0
    9.8453    5.8878    0.1115 C   0  0  0  0  0
   11.3066    6.1582   -0.2040 C   0  0  0  0  0
   11.5186    7.6381   -0.3024 C   0  0  0  0  0
   11.2862    8.3350   -1.2758 O   0  0  0  0  0
   11.9578    8.1833    0.8468 O   0  0  0  0  0
    4.3323    1.3213   -1.7938 H   0  0  0  0  0
    3.1842    2.5281   -2.3986 H   0  0  0  0  0
    2.7857    0.7893   -2.4760 H   0  0  0  0  0
    0.7810    1.8886   -1.6434 H   0  0  0  0  0
    1.1177    3.1080   -0.3805 H   0  0  0  0  0
    0.6165    1.4608    0.0783 H   0  0  0  0  0
    4.9761    0.5348   -0.0227 H   0  0  0  0  0
    4.8521    0.7580    1.7072 H   0  0  0  0  0
    5.1130    3.1853    1.5316 H   0  0  0  0  0
    5.1334    3.1272   -0.2372 H   0  0  0  0  0
    7.3072    4.5109   -0.3041 H   0  0  0  0  0
    8.8027    3.9792    3.1794 H   0  0  0  0  0
    8.0107    5.2100    5.1586 H   0  0  0  0  0
    6.0624    6.7127    5.0060 H   0  0  0  0  0
    5.7376    5.8725    0.8006 H   0  0  0  0  0
    3.7451    6.7040    2.2094 H   0  0  0  0  0
    5.1391    8.8967    3.8640 H   0  0  0  0  0
   -0.8283   11.9633    3.3345 H   0  0  0  0  0
   -2.7355   10.6497    2.4783 H   0  0  0  0  0
   -0.1392    7.2675    1.9020 H   0  0  0  0  0
    1.6155   12.0826    3.9193 H   0  0  0  0  0
    3.8124   10.9616    4.0488 H   0  0  0  0  0
    9.5698    6.3920    1.0432 H   0  0  0  0  0
    9.2044    6.2753   -0.6877 H   0  0  0  0  0
   11.6106    5.7114   -1.1579 H   0  0  0  0  0
   11.9746    5.7537    0.5661 H   0  0  0  0  0
   12.0376    9.1404    0.6492 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  9 29  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 28  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 27  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
MK 571

>  <PubChem CID>
5281888

>  <Formula>
C26H27ClN2O3S2

>  <Molecular Weight>
515.083000

>  <IUPAC Name>
3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O

>  <Isomeric SMILES>
CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+

>  <InChI Key>
AXUZQJFHDNNPFG-UXBLZVDNSA-N

