
 CHEMBL46754

101103  0  0  0  0  0  0  0  0999 V2000
   11.8870   -2.0726    8.5732 C   0  0  0  0  0
   10.7544   -1.0595    8.6319 C   0  0  0  0  0
   11.1078    0.2139    7.8640 C   0  0  0  0  0
    9.9896    1.2544    7.9599 C   0  0  0  0  0
   10.2278    2.4767    7.0673 C   0  0  0  0  0
   11.4623    3.2915    7.4650 C   0  0  0  0  0
   11.6363    4.5707    6.6384 C   0  0  0  0  0
   11.9034    4.2902    5.1585 C   0  0  0  0  0
   12.1902    5.5739    4.3770 C   0  0  0  0  0
   12.4128    5.2612    2.8970 C   0  0  0  0  0
   12.7023    6.5205    2.0838 C   0  0  0  0  0
   12.8454    6.1867    0.5997 C   0  0  0  0  0
   13.1202    7.3575   -0.1715 O   0  0  0  0  0
   14.4045    7.8285   -0.2222 C   0  0  0  0  0
   14.6161    9.2164   -0.2923 C   0  0  0  0  0
   15.9585    9.6439   -0.4544 C   0  0  0  0  0
   17.0363    8.7535   -0.5436 C   0  0  0  0  0
   16.8348    7.3701   -0.4306 C   0  0  0  0  0
   15.4957    6.9432   -0.3160 C   0  0  0  0  0
   17.9780    6.3282   -0.4928 C   0  0  0  0  0
   19.3154    6.8202    0.1154 C   0  0  0  0  0
   17.6322    5.0335    0.2911 C   0  0  0  0  0
   18.2123    5.9514   -1.9679 C   0  0  0  0  0
   18.2847    9.1944   -0.8712 O   0  0  0  0  0
   18.9445   10.6272   -0.5203 P   0  0  0  0  0
   18.2644   11.7568   -1.2698 O   0  0  0  0  0
   19.1474   10.7800    0.9744 O   0  0  0  0  0
   20.4098   10.3712   -1.2105 O   0  0  0  0  0
   21.4146   11.2951   -1.1738 C   0  0  0  0  0
   22.6386   10.9756   -1.7454 C   0  0  0  0  0
   23.6828   11.9042   -1.7117 C   0  0  0  0  0
   23.5067   13.1482   -1.0922 C   0  0  0  0  0
   22.2793   13.4712   -0.5001 C   0  0  0  0  0
   21.2425   12.5375   -0.5816 C   0  0  0  0  0
   22.0283   14.8067    0.1498 C   0  0  0  0  0
   21.1481   14.6719    1.3150 N   0  0  0  0  0
   21.5942   14.2920    2.4980 C   0  0  0  0  0
   20.3182   14.2199    3.6375 S   0  0  0  0  0
   19.1540   14.6291    2.4417 C   0  0  0  0  0
   19.7783   14.8615    1.2369 C   0  0  0  0  0
   17.7021   14.6426    2.7636 C   0  0  0  0  0
   13.5156   10.3042   -0.2331 C   0  0  0  0  0
   13.7798   11.2221    0.9847 C   0  0  0  0  0
   13.5548   11.1541   -1.5263 C   0  0  0  0  0
   12.0561    9.8145   -0.0919 C   0  0  0  0  0
   11.6092   -2.9847    9.1103 H   0  0  0  0  0
   12.7953   -1.6705    9.0339 H   0  0  0  0  0
   12.1185   -2.3439    7.5383 H   0  0  0  0  0
   10.5410   -0.8178    9.6795 H   0  0  0  0  0
    9.8478   -1.5087    8.2100 H   0  0  0  0  0
   11.2919   -0.0343    6.8117 H   0  0  0  0  0
   12.0384    0.6279    8.2679 H   0  0  0  0  0
    9.8686    1.5748    9.0017 H   0  0  0  0  0
    9.0410    0.7928    7.6585 H   0  0  0  0  0
    9.3417    3.1211    7.1196 H   0  0  0  0  0
   10.3133    2.1386    6.0287 H   0  0  0  0  0
   12.3678    2.6827    7.3650 H   0  0  0  0  0
   11.3817    3.5707    8.5226 H   0  0  0  0  0
   12.4787    5.1368    7.0550 H   0  0  0  0  0
   10.7464    5.2029    6.7432 H   0  0  0  0  0
   11.0363    3.7917    4.7113 H   0  0  0  0  0
   12.7558    3.6067    5.0626 H   0  0  0  0  0
   13.0768    6.0699    4.7896 H   0  0  0  0  0
   11.3479    6.2678    4.4851 H   0  0  0  0  0
   11.5235    4.7613    2.4934 H   0  0  0  0  0
   13.2503    4.5603    2.7925 H   0  0  0  0  0
   13.6129    7.0074    2.4518 H   0  0  0  0  0
   11.8930    7.2489    2.2131 H   0  0  0  0  0
   11.8853    5.8036    0.2330 H   0  0  0  0  0
   13.5602    5.3763    0.4355 H   0  0  0  0  0
   16.1703   10.7061   -0.5552 H   0  0  0  0  0
   15.2958    5.8810   -0.3616 H   0  0  0  0  0
   19.8392    7.5272   -0.5345 H   0  0  0  0  0
   20.0184    5.9901    0.2575 H   0  0  0  0  0
   19.1609    7.2926    1.0921 H   0  0  0  0  0
   16.8191    4.4654   -0.1726 H   0  0  0  0  0
   17.3450    5.2623    1.3243 H   0  0  0  0  0
   18.4889    4.3496    0.3297 H   0  0  0  0  0
   17.3078    5.5289   -2.4215 H   0  0  0  0  0
   19.0102    5.2059   -2.0641 H   0  0  0  0  0
   18.5000    6.8244   -2.5651 H   0  0  0  0  0
   22.7746   10.0081   -2.2206 H   0  0  0  0  0
   24.6347   11.6526   -2.1744 H   0  0  0  0  0
   24.3376   13.8501   -1.0892 H   0  0  0  0  0
   20.2658   12.7661   -0.1712 H   0  0  0  0  0
   21.5753   15.4924   -0.5761 H   0  0  0  0  0
   22.9721   15.2552    0.4849 H   0  0  0  0  0
   22.6243   14.0546    2.7302 H   0  0  0  0  0
   19.2818   15.1066    0.3036 H   0  0  0  0  0
   17.3526   13.6353    3.0119 H   0  0  0  0  0
   17.1174   15.0006    1.9096 H   0  0  0  0  0
   17.4959   15.3046    3.6108 H   0  0  0  0  0
   13.7786   10.6450    1.9174 H   0  0  0  0  0
   13.0084   11.9965    1.0720 H   0  0  0  0  0
   14.7425   11.7401    0.9192 H   0  0  0  0  0
   13.4119   10.5247   -2.4127 H   0  0  0  0  0
   14.5012   11.6901   -1.6508 H   0  0  0  0  0
   12.7628   11.9126   -1.5256 H   0  0  0  0  0
   11.7495    9.1965   -0.9429 H   0  0  0  0  0
   11.3579   10.6603   -0.0558 H   0  0  0  0  0
   11.9050    9.2505    0.8338 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  2 50  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  5  6  1  0  0  0
  5 55  1  0  0  0
  5 56  1  0  0  0
  6  7  1  0  0  0
  6 57  1  0  0  0
  6 58  1  0  0  0
  7  8  1  0  0  0
  7 59  1  0  0  0
  7 60  1  0  0  0
  8  9  1  0  0  0
  8 61  1  0  0  0
  8 62  1  0  0  0
  9 10  1  0  0  0
  9 63  1  0  0  0
  9 64  1  0  0  0
 10 11  1  0  0  0
 10 65  1  0  0  0
 10 66  1  0  0  0
 11 12  1  0  0  0
 11 67  1  0  0  0
 11 68  1  0  0  0
 12 13  1  0  0  0
 12 69  1  0  0  0
 12 70  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 71  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 72  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 73  1  0  0  0
 21 74  1  0  0  0
 21 75  1  0  0  0
 22 76  1  0  0  0
 22 77  1  0  0  0
 22 78  1  0  0  0
 23 79  1  0  0  0
 23 80  1  0  0  0
 23 81  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 82  1  0  0  0
 31 32  2  0  0  0
 31 83  1  0  0  0
 32 33  1  0  0  0
 32 84  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 85  1  0  0  0
 35 36  1  0  0  0
 35 86  1  0  0  0
 35 87  1  0  0  0
 36 37  2  0  0  0
 36 40  1  0  0  0
 37 38  1  0  0  0
 37 88  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 40 89  1  0  0  0
 41 90  1  0  0  0
 41 91  1  0  0  0
 41 92  1  0  0  0
 42 45  1  0  0  0
 42 44  1  0  0  0
 42 43  1  0  0  0
 43 93  1  0  0  0
 43 94  1  0  0  0
 43 95  1  0  0  0
 44 96  1  0  0  0
 44 97  1  0  0  0
 44 98  1  0  0  0
 45 99  1  0  0  0
 45100  1  0  0  0
 45101  1  0  0  0
M  CHG  2  27  -1  36   1
M  END

>  <Chemical Name>
CHEMBL46754

>  <PubChem CID>
14992453

>  <Formula>
C37H56NO5PS

>  <Molecular Weight>
657.891000

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

>  <XlogP>
12.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCOC1=C(C=C(C(=C1)C(C)(C)C)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC(=C3)C)C(C)(C)C

>  <Isomeric SMILES>
CCCCCCCCCCCCOC1=C(C=C(C(=C1)C(C)(C)C)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC(=C3)C)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C37H56NO5PS/c1-9-10-11-12-13-14-15-16-17-18-22-41-34-24-33(37(6,7)8)35(25-32(34)36(3,4)5)43-44(39,40)42-31-21-19-20-30(23-31)27-38-26-29(2)45-28-38/h19-21,23-26,28H,9-18,22,27H2,1-8H3

>  <InChI Key>
ABJVOKFFSVZWAP-UHFFFAOYSA-N

