
 CHEMBL183319

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.1261   -1.6302    2.8074 C   0  0  0  0  0
    1.3780   -1.4696    1.9842 C   0  0  0  0  0
    2.1089   -0.2647    2.0445 C   0  0  0  0  0
    3.2031   -0.0711    1.1943 C   0  0  0  0  0
    3.6456   -1.0983    0.3625 C   0  0  0  0  0
    2.9864   -2.3290    0.3608 C   0  0  0  0  0
    1.8201   -2.4902    1.1259 C   0  0  0  0  0
    1.0923   -3.6541    1.0768 O   0  0  0  0  0
    3.5371   -3.4781   -0.4041 C   0  0  0  0  0
    2.7586   -4.3339   -0.8227 O   0  0  0  0  0
    5.0445   -3.5934   -0.5647 C   0  0  0  0  0
    5.5722   -4.9811   -0.1682 C   0  0  0  0  0
    7.0808   -5.0479   -0.4163 C   0  0  0  0  0
    5.2800   -5.2980    1.3016 C   0  0  0  0  0
    1.6801    0.6596    2.9629 O   0  0  0  0  0
    2.5569    1.7483    3.2559 C   0  0  0  0  0
    2.2249    2.3096    4.6377 C   0  0  0  0  0
    2.6073    1.3261    5.7547 C   0  0  0  0  0
    2.5438    1.9369    7.1576 C   0  0  0  0  0
    0.8410    2.3917    7.6298 S   0  0  0  0  0
    1.0323    2.9055    9.3302 C   0  0  0  0  0
   -0.0535    2.7139   10.1852 C   0  0  0  0  0
    0.0528    3.1345   11.5000 C   0  0  0  0  0
    1.1512    3.7283   12.0097 N   0  0  0  0  0
    2.1840    3.9150   11.1628 C   0  0  0  0  0
    2.1728    3.5291    9.8313 C   0  0  0  0  0
    0.3087   -1.3458    3.8488 H   0  0  0  0  0
   -0.2378   -2.6620    2.8230 H   0  0  0  0  0
   -0.6691   -0.9999    2.3951 H   0  0  0  0  0
    3.7406    0.8719    1.1632 H   0  0  0  0  0
    4.5081   -0.9171   -0.2727 H   0  0  0  0  0
    1.4267   -4.1970    0.3277 H   0  0  0  0  0
    5.5595   -2.8443    0.0447 H   0  0  0  0  0
    5.2759   -3.3776   -1.6146 H   0  0  0  0  0
    5.0855   -5.7440   -0.7879 H   0  0  0  0  0
    7.6183   -4.3270    0.2111 H   0  0  0  0  0
    7.3160   -4.8259   -1.4619 H   0  0  0  0  0
    7.4692   -6.0459   -0.1885 H   0  0  0  0  0
    5.7238   -4.5484    1.9662 H   0  0  0  0  0
    5.6889   -6.2764    1.5755 H   0  0  0  0  0
    4.2033   -5.3276    1.4975 H   0  0  0  0  0
    2.4081    2.5270    2.4996 H   0  0  0  0  0
    3.6098    1.4416    3.2591 H   0  0  0  0  0
    1.1534    2.5315    4.6886 H   0  0  0  0  0
    2.7730    3.2488    4.7760 H   0  0  0  0  0
    3.6402    0.9907    5.5903 H   0  0  0  0  0
    1.9801    0.4281    5.7012 H   0  0  0  0  0
    3.1846    2.8237    7.1899 H   0  0  0  0  0
    2.9285    1.2105    7.8818 H   0  0  0  0  0
   -0.9709    2.2481    9.8405 H   0  0  0  0  0
   -0.7705    3.0042   12.1965 H   0  0  0  0  0
    3.0508    4.4079   11.5943 H   0  0  0  0  0
    3.0384    3.7401    9.2175 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL183319

>  <PubChem CID>
11187949

>  <Formula>
C21H27NO3S

>  <Molecular Weight>
373.511000

>  <IUPAC Name>
1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3-methylbutan-1-one

>  <XlogP>
5.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1O)C(=O)CC(C)C)OCCCCSC2=CC=NC=C2

>  <Isomeric SMILES>
CC1=C(C=CC(=C1O)C(=O)CC(C)C)OCCCCSC2=CC=NC=C2

>  <InChI Std. ID>
InChI=1S/C21H27NO3S/c1-15(2)14-19(23)18-6-7-20(16(3)21(18)24)25-12-4-5-13-26-17-8-10-22-11-9-17/h6-11,15,24H,4-5,12-14H2,1-3H3

>  <InChI Key>
BBMHENISQZYUSJ-UHFFFAOYSA-N

