
 CHEMBL46870

 85 87  0  0  0  0  0  0  0  0999 V2000
    1.4046    8.0821   -2.6840 C   0  0  0  0  0
    1.9008    8.0308   -1.2473 C   0  0  0  0  0
    2.2279    9.4287   -0.7206 C   0  0  0  0  0
    2.7414    9.4350    0.7226 C   0  0  0  0  0
    4.0150    8.6235    0.9766 C   0  0  0  0  0
    5.2222    9.0894    0.1568 C   0  0  0  0  0
    6.4400    8.2121    0.4493 C   0  0  0  0  0
    7.6858    8.6707   -0.3131 C   0  0  0  0  0
    8.8566    7.7299   -0.0230 C   0  0  0  0  0
   10.1558    8.1782   -0.6967 C   0  0  0  0  0
   11.2920    7.2146   -0.3428 C   0  0  0  0  0
   12.6222    7.5389   -1.0245 C   0  0  0  0  0
   13.2701    8.8318   -0.5249 C   0  0  0  0  0
   14.6668    9.0106   -1.1236 C   0  0  0  0  0
   15.3068   10.1935   -0.6342 O   0  0  0  0  0
   15.8736   10.1262    0.6148 C   0  0  0  0  0
   15.7487   11.2379    1.4730 C   0  0  0  0  0
   16.4014   11.2387    2.7184 C   0  0  0  0  0
   17.1588   10.1333    3.1063 C   0  0  0  0  0
   17.2961    9.0417    2.2529 C   0  0  0  0  0
   16.6691    9.0430    1.0069 C   0  0  0  0  0
   16.2323   12.2937    3.5756 O   0  0  0  0  0
   17.4613   12.9327    4.4314 P   0  0  0  0  0
   17.8783   12.0136    5.5597 O   0  0  0  0  0
   18.5263   13.4520    3.4837 O   0  0  0  0  0
   16.6727   14.2115    5.0855 O   0  0  0  0  0
   17.2840   15.0164    6.0060 C   0  0  0  0  0
   16.5069   15.6313    6.9782 C   0  0  0  0  0
   17.1204   16.3999    7.9718 C   0  0  0  0  0
   18.5130   16.5416    8.0001 C   0  0  0  0  0
   19.2978   15.9329    7.0137 C   0  0  0  0  0
   18.6584   15.2107    6.0017 C   0  0  0  0  0
   20.7986   16.0069    7.0013 C   0  0  0  0  0
   21.3668   14.6597    7.1160 N   0  0  0  0  0
   21.7466   13.9511    6.0661 C   0  0  0  0  0
   22.4194   12.4523    6.5531 S   0  0  0  0  0
   22.1025   12.7895    8.2081 C   0  0  0  0  0
   21.5161   14.0278    8.3365 C   0  0  0  0  0
   14.9019   12.3907    1.0616 C   0  0  0  0  0
   13.7735   12.2057    0.6046 O   0  0  0  0  0
   15.4505   13.7839    1.2379 C   0  0  0  0  0
    1.1631    7.0747   -3.0372 H   0  0  0  0  0
    2.1710    8.4983   -3.3461 H   0  0  0  0  0
    0.5044    8.6983   -2.7690 H   0  0  0  0  0
    2.7864    7.3882   -1.2127 H   0  0  0  0  0
    1.1352    7.5662   -0.6153 H   0  0  0  0  0
    1.3208   10.0453   -0.7617 H   0  0  0  0  0
    2.9565    9.9154   -1.3782 H   0  0  0  0  0
    1.9513    9.0517    1.3809 H   0  0  0  0  0
    2.9164   10.4750    1.0251 H   0  0  0  0  0
    3.8235    7.5609    0.7885 H   0  0  0  0  0
    4.2604    8.7019    2.0436 H   0  0  0  0  0
    5.4477   10.1353    0.3971 H   0  0  0  0  0
    5.0001    9.0399   -0.9146 H   0  0  0  0  0
    6.2092    7.1743    0.1783 H   0  0  0  0  0
    6.6493    8.2237    1.5258 H   0  0  0  0  0
    7.9452    9.6933   -0.0142 H   0  0  0  0  0
    7.4816    8.6872   -1.3907 H   0  0  0  0  0
    8.5998    6.7190   -0.3648 H   0  0  0  0  0
    9.0142    7.6707    1.0607 H   0  0  0  0  0
   10.4047    9.1934   -0.3694 H   0  0  0  0  0
   10.0181    8.2080   -1.7843 H   0  0  0  0  0
   10.9982    6.1990   -0.6381 H   0  0  0  0  0
   11.4345    7.1943    0.7447 H   0  0  0  0  0
   12.4815    7.5855   -2.1108 H   0  0  0  0  0
   13.3074    6.7033   -0.8314 H   0  0  0  0  0
   13.3316    8.8212    0.5693 H   0  0  0  0  0
   12.6554    9.7003   -0.7889 H   0  0  0  0  0
   14.5704    9.1411   -2.2078 H   0  0  0  0  0
   15.2794    8.1140   -0.9898 H   0  0  0  0  0
   17.6438   10.1093    4.0791 H   0  0  0  0  0
   17.9036    8.1940    2.5585 H   0  0  0  0  0
   16.8451    8.1991    0.3490 H   0  0  0  0  0
   15.4294   15.4922    6.9740 H   0  0  0  0  0
   16.5055   16.8724    8.7350 H   0  0  0  0  0
   18.9603   17.1298    8.7981 H   0  0  0  0  0
   19.2432   14.7664    5.2028 H   0  0  0  0  0
   21.1702   16.6134    7.8364 H   0  0  0  0  0
   21.1480   16.4853    6.0786 H   0  0  0  0  0
   21.6524   14.2584    5.0304 H   0  0  0  0  0
   22.3457   12.0699    8.9789 H   0  0  0  0  0
   21.1996   14.4846    9.2663 H   0  0  0  0  0
   16.5406   13.7805    1.3198 H   0  0  0  0  0
   15.0108   14.2387    2.1300 H   0  0  0  0  0
   15.1903   14.3820    0.3597 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
 10 61  1  0  0  0
 10 62  1  0  0  0
 11 12  1  0  0  0
 11 63  1  0  0  0
 11 64  1  0  0  0
 12 13  1  0  0  0
 12 65  1  0  0  0
 12 66  1  0  0  0
 13 14  1  0  0  0
 13 67  1  0  0  0
 13 68  1  0  0  0
 14 15  1  0  0  0
 14 69  1  0  0  0
 14 70  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 71  1  0  0  0
 20 21  2  0  0  0
 20 72  1  0  0  0
 21 73  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 74  1  0  0  0
 29 30  2  0  0  0
 29 75  1  0  0  0
 30 31  1  0  0  0
 30 76  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 77  1  0  0  0
 33 34  1  0  0  0
 33 78  1  0  0  0
 33 79  1  0  0  0
 34 38  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 80  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 81  1  0  0  0
 38 82  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 83  1  0  0  0
 41 84  1  0  0  0
 41 85  1  0  0  0
M  CHG  2  25  -1  34   1
M  END

>  <Chemical Name>
CHEMBL46870

>  <PubChem CID>
14992471

>  <Formula>
C32H44NO6PS

>  <Molecular Weight>
601.739000

>  <IUPAC Name>
(2-acetyl-3-tetradecoxyphenyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate

>  <XlogP>
9.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C32H44NO6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-37-30-19-16-20-31(32(30)27(2)34)39-40(35,36)38-29-18-15-17-28(24-29)25-33-21-23-41-26-33/h15-21,23-24,26H,3-14,22,25H2,1-2H3

>  <InChI Key>
AFZSPJCVVPLWIP-UHFFFAOYSA-N

