
 CHEMBL295148

 92 94  0  0  0  0  0  0  0  0999 V2000
    8.2777   11.6489   15.6455 C   0  0  0  0  0
    8.8755   10.6577   14.6598 C   0  0  0  0  0
    9.1974   11.3226   13.3215 C   0  0  0  0  0
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    9.9060   12.1445   13.4810 H   0  0  0  0  0
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   10.8439   11.7961   11.1588 H   0  0  0  0  0
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    9.9764    9.1729    9.8294 H   0  0  0  0  0
   11.6032    9.5214   10.4191 H   0  0  0  0  0
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   11.0586   10.7855    5.9111 H   0  0  0  0  0
   11.8087    8.5263    5.1365 H   0  0  0  0  0
   13.4272    8.8460    5.7641 H   0  0  0  0  0
   13.6120   10.8298    4.2229 H   0  0  0  0  0
   12.0180   10.4537    3.5652 H   0  0  0  0  0
   12.8498    8.2215    2.8025 H   0  0  0  0  0
   14.4326    8.5670    3.5032 H   0  0  0  0  0
   14.6108   10.5909    1.9850 H   0  0  0  0  0
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   14.0878    7.9386    0.5515 H   0  0  0  0  0
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   19.6233    9.2126   -0.3527 H   0  0  0  0  0
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   17.4145    7.2051    0.2814 H   0  0  0  0  0
   18.2514    7.3719   -1.2781 H   0  0  0  0  0
   22.4567    7.8043    1.0055 H   0  0  0  0  0
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   27.7122   15.0272    2.3040 H   0  0  0  0  0
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   17.6475   13.7819    1.0032 H   0  0  0  0  0
   17.1441   14.0530   -0.6870 H   0  0  0  0  0
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   15.1999   12.9389   -1.2247 H   0  0  0  0  0
   15.0958   12.8696    0.5593 H   0  0  0  0  0
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M  CHG  2  26  -1  35   1
M  END

>  <Chemical Name>
CHEMBL295148

>  <PubChem CID>
14992423

>  <Formula>
C34H50NO5PS

>  <Molecular Weight>
615.810000

>  <IUPAC Name>
[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (2,3,5-trimethyl-4-tetradecoxyphenyl) phosphate

>  <XlogP>
11.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCOC1=C(C(=C(C=C1C)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC(=C3)C)C)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOC1=C(C(=C(C=C1C)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC(=C3)C)C)C

>  <InChI Std. ID>
InChI=1S/C34H50NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-38-34-27(2)22-33(29(4)30(34)5)40-41(36,37)39-32-20-18-19-31(23-32)25-35-24-28(3)42-26-35/h18-20,22-24,26H,6-17,21,25H2,1-5H3

>  <InChI Key>
BSAHPTUEYOUIHM-UHFFFAOYSA-N

