
 CHEMBL47159

 88 90  0  0  0  0  0  0  0  0999 V2000
   13.1170    4.6224   16.2829 C   0  0  0  0  0
   13.0865    4.2378   14.8124 C   0  0  0  0  0
   13.3646    5.4399   13.9096 C   0  0  0  0  0
   13.3203    5.0449   12.4321 C   0  0  0  0  0
   13.6234    6.2379   11.5239 C   0  0  0  0  0
   13.5608    5.8430   10.0468 C   0  0  0  0  0
   13.8827    7.0314    9.1388 C   0  0  0  0  0
   13.8147    6.6420    7.6606 C   0  0  0  0  0
   14.1573    7.8293    6.7580 C   0  0  0  0  0
   14.0934    7.4452    5.2784 C   0  0  0  0  0
   14.4596    8.6284    4.3789 C   0  0  0  0  0
   14.4048    8.2412    2.9001 C   0  0  0  0  0
   14.7867    9.4139    1.9968 C   0  0  0  0  0
   14.7312    9.0215    0.5198 C   0  0  0  0  0
   14.9898   10.1514   -0.3212 O   0  0  0  0  0
   16.3060   10.4706   -0.5059 C   0  0  0  0  0
   16.6294   11.8259   -0.4262 C   0  0  0  0  0
   17.9474   12.2786   -0.6343 C   0  0  0  0  0
   18.9398   11.3335   -0.9222 C   0  0  0  0  0
   18.6013    9.9814   -1.0566 C   0  0  0  0  0
   17.2886    9.5500   -0.8529 C   0  0  0  0  0
   20.2488   11.6873   -1.1218 O   0  0  0  0  0
   21.3554   11.4097    0.0557 P   0  0  0  0  0
   22.5902   12.2403   -0.2448 O   0  0  0  0  0
   20.6858   11.5373    1.4021 O   0  0  0  0  0
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   22.4153    9.3156   -1.2351 C   0  0  0  0  0
   22.3674    7.9355   -1.4151 C   0  0  0  0  0
   23.1726    7.3217   -2.3772 C   0  0  0  0  0
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   23.2613   10.0713   -2.0325 C   0  0  0  0  0
   25.1662   10.3291   -3.6148 C   0  0  0  0  0
   26.3195   10.4415   -2.7200 N   0  0  0  0  0
   27.3445    9.6125   -2.7900 C   0  0  0  0  0
   28.5331   10.0066   -1.6255 S   0  0  0  0  0
   27.5908   11.3101   -1.0232 C   0  0  0  0  0
   26.4032   11.3990   -1.7207 C   0  0  0  0  0
   28.0757   12.1487    0.1098 C   0  0  0  0  0
   18.1641   13.7584   -0.5584 C   0  0  0  0  0
   17.2298   14.4945   -0.2305 O   0  0  0  0  0
   19.4907   14.3575   -0.9392 C   0  0  0  0  0
   12.9242    3.7446   16.9077 H   0  0  0  0  0
   12.3531    5.3734   16.5080 H   0  0  0  0  0
   14.0936    5.0302   16.5624 H   0  0  0  0  0
   12.1056    3.8110   14.5731 H   0  0  0  0  0
   13.8334    3.4562   14.6304 H   0  0  0  0  0
   14.3491    5.8595   14.1498 H   0  0  0  0  0
   12.6230    6.2247   14.1024 H   0  0  0  0  0
   12.3294    4.6415   12.1908 H   0  0  0  0  0
   14.0489    4.2471   12.2433 H   0  0  0  0  0
   14.6201    6.6320   11.7572 H   0  0  0  0  0
   12.9037    7.0421   11.7196 H   0  0  0  0  0
   12.5601    5.4606    9.8113 H   0  0  0  0  0
   14.2714    5.0303    9.8531 H   0  0  0  0  0
   14.8855    7.4093    9.3728 H   0  0  0  0  0
   13.1759    7.8466    9.3360 H   0  0  0  0  0
   12.8083    6.2767    7.4226 H   0  0  0  0  0
   14.5124    5.8187    7.4649 H   0  0  0  0  0
   15.1635    8.1933    6.9990 H   0  0  0  0  0
   13.4600    8.6529    6.9537 H   0  0  0  0  0
   13.0832    7.0954    5.0333 H   0  0  0  0  0
   14.7798    6.6119    5.0856 H   0  0  0  0  0
   15.4677    8.9807    4.6289 H   0  0  0  0  0
   13.7701    9.4603    4.5670 H   0  0  0  0  0
   13.3935    7.8985    2.6492 H   0  0  0  0  0
   15.0853    7.4011    2.7155 H   0  0  0  0  0
   15.7936    9.7679    2.2482 H   0  0  0  0  0
   14.1145   10.2634    2.1720 H   0  0  0  0  0
   13.7146    8.6888    0.2777 H   0  0  0  0  0
   15.3869    8.1716    0.3054 H   0  0  0  0  0
   15.8400   12.5383   -0.1918 H   0  0  0  0  0
   19.3626    9.2536   -1.3198 H   0  0  0  0  0
   17.0575    8.4995   -0.9897 H   0  0  0  0  0
   21.7039    7.3377   -0.7941 H   0  0  0  0  0
   23.1168    6.2435   -2.5110 H   0  0  0  0  0
   24.7074    7.5744   -3.8513 H   0  0  0  0  0
   23.2991   11.1479   -1.9188 H   0  0  0  0  0
   24.7752   11.3307   -3.8336 H   0  0  0  0  0
   25.4787    9.8973   -4.5734 H   0  0  0  0  0
   27.4332    8.7876   -3.4862 H   0  0  0  0  0
   25.6081   12.1150   -1.5329 H   0  0  0  0  0
   27.4529   11.9870    0.9949 H   0  0  0  0  0
   28.0286   13.2093   -0.1575 H   0  0  0  0  0
   29.1124   11.9200    0.3783 H   0  0  0  0  0
   19.8038   14.0076   -1.9272 H   0  0  0  0  0
   20.2406   14.1416   -0.1759 H   0  0  0  0  0
   19.3809   15.4441   -1.0070 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
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  2 46  1  0  0  0
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M  CHG  2  25  -1  34   1
M  END

>  <Chemical Name>
CHEMBL47159

>  <PubChem CID>
14992477

>  <Formula>
C33H46NO6PS

>  <Molecular Weight>
615.766000

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

>  <XlogP>
10.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCOC1=CC(=C(C=C1)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC(=C3)C)C(=O)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOC1=CC(=C(C=C1)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC(=C3)C)C(=O)C

>  <InChI Std. ID>
InChI=1S/C33H46NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-38-30-19-20-33(32(23-30)28(3)35)40-41(36,37)39-31-18-16-17-29(22-31)25-34-24-27(2)42-26-34/h16-20,22-24,26H,4-15,21,25H2,1-3H3

>  <InChI Key>
BGFOAOURJRRZPV-UHFFFAOYSA-N

