
 CHEMBL364950

 60 61  0  0  0  0  0  0  0  0999 V2000
    6.2493    7.5394   -5.2286 C   0  0  0  0  0
    6.0338    6.0982   -4.7921 C   0  0  0  0  0
    5.0467    6.0081   -3.6277 C   0  0  0  0  0
    4.7961    4.5730   -3.1471 C   0  0  0  0  0
    6.0308    3.8106   -2.6491 C   0  0  0  0  0
    6.7317    4.5083   -1.4828 C   0  0  0  0  0
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    8.6517    4.3862    0.2049 C   0  0  0  0  0
    9.1438    5.7948   -0.0235 C   0  0  0  0  0
    8.3224    6.8855    0.2831 C   0  0  0  0  0
    8.7414    8.1925    0.0169 C   0  0  0  0  0
    9.9978    8.4486   -0.5496 C   0  0  0  0  0
   10.8231    7.3511   -0.8380 C   0  0  0  0  0
   10.3982    6.0393   -0.5834 C   0  0  0  0  0
   10.4315    9.8147   -0.8593 C   0  0  0  0  0
   11.5720   10.3215   -1.4586 C   0  0  0  0  0
   11.5173   11.6879   -1.5965 N   0  0  0  0  0
   10.3634   12.0445   -1.0734 C   0  0  0  0  0
    9.6993   10.9461   -0.5878 N   0  0  0  0  0
    9.7870   13.4324   -0.9687 C   0  0  0  0  0
   10.5460   14.2220    0.1103 C   0  0  0  0  0
    9.9021   14.1465   -2.3402 C   0  0  0  0  0
    9.3163   15.4463   -2.2636 O   0  0  0  0  0
    9.2312   16.3144   -3.6083 P   0  0  0  0  0
    8.0641   15.7482   -5.0167 S   0  0  0  0  0
    8.9649   17.7754   -3.0119 O   0  0  0  0  0
   10.7615   16.5028   -4.0385 O   0  0  0  0  0
    8.3564   13.3655   -0.5593 N   0  0  0  0  0
    6.9273    7.5773   -6.0870 H   0  0  0  0  0
    6.6939    8.1290   -4.4202 H   0  0  0  0  0
    5.3049    8.0101   -5.5193 H   0  0  0  0  0
    7.0035    5.6752   -4.5103 H   0  0  0  0  0
    5.6568    5.5157   -5.6406 H   0  0  0  0  0
    4.0857    6.4350   -3.9419 H   0  0  0  0  0
    5.3931    6.6299   -2.7943 H   0  0  0  0  0
    4.3401    3.9999   -3.9638 H   0  0  0  0  0
    4.0525    4.6058   -2.3408 H   0  0  0  0  0
    6.7355    3.6601   -3.4745 H   0  0  0  0  0
    5.7128    2.8102   -2.3301 H   0  0  0  0  0
    6.0327    4.6068   -0.6436 H   0  0  0  0  0
    7.0194    5.5166   -1.7926 H   0  0  0  0  0
    8.7048    3.7110   -1.8557 H   0  0  0  0  0
    7.7180    2.7211   -0.7824 H   0  0  0  0  0
    9.5000    3.7617    0.5129 H   0  0  0  0  0
    7.9531    4.3735    1.0511 H   0  0  0  0  0
    7.3342    6.7246    0.7089 H   0  0  0  0  0
    8.0510    8.9962    0.2527 H   0  0  0  0  0
   11.8064    7.4962   -1.2759 H   0  0  0  0  0
   11.0595    5.2118   -0.8346 H   0  0  0  0  0
   12.4325    9.7710   -1.8164 H   0  0  0  0  0
    8.7996   11.0074   -0.1330 H   0  0  0  0  0
   10.5069   13.7155    1.0823 H   0  0  0  0  0
   10.1353   15.2296    0.2445 H   0  0  0  0  0
   11.6045   14.3327   -0.1553 H   0  0  0  0  0
    9.3880   13.5655   -3.1157 H   0  0  0  0  0
   10.9518   14.2496   -2.6384 H   0  0  0  0  0
    9.6117   17.9923   -2.3156 H   0  0  0  0  0
   10.8347   16.8040   -4.9654 H   0  0  0  0  0
    7.8104   13.0574   -1.3667 H   0  0  0  0  0
    8.0446   14.3295   -0.4126 H   0  0  0  0  0
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  1 30  1  0  0  0
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  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
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  3 35  1  0  0  0
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  4 36  1  0  0  0
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  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL364950

>  <PubChem CID>
44398012

>  <Formula>
C20H32N3O3PS

>  <Molecular Weight>
425.528000

>  <IUPAC Name>
1-dihydroxyphosphinothioyloxy-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propan-2-amine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)C2=CN=C(N2)C(C)(COP(=S)(O)O)N

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)C2=CN=C(N2)C(C)(COP(=S)(O)O)N

>  <InChI Std. ID>
InChI=1S/C20H32N3O3PS/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)18-14-22-19(23-18)20(2,21)15-26-27(24,25)28/h10-14H,3-9,15,21H2,1-2H3,(H,22,23)(H2,24,25,28)

>  <InChI Key>
BMWHKUCAPSSVAZ-UHFFFAOYSA-N

