
 CHEMBL393055

 61 62  0  0  0  0  0  0  0  0999 V2000
    2.1735    6.4079   -3.7263 C   0  0  0  0  0
    1.2447    5.2633   -3.3443 C   0  0  0  0  0
    1.4326    4.7699   -1.9052 C   0  0  0  0  0
    2.8386    4.2304   -1.6375 C   0  0  0  0  0
    3.0033    3.7450   -0.1936 C   0  0  0  0  0
    4.4045    3.1887    0.0992 C   0  0  0  0  0
    5.5053    4.2419   -0.0455 C   0  0  0  0  0
    6.9040    3.6782    0.2344 C   0  0  0  0  0
    7.9548    4.7533    0.0699 C   0  0  0  0  0
    8.6404    5.2596    1.1759 C   0  0  0  0  0
    9.5158    6.3417    1.0335 C   0  0  0  0  0
    9.7341    6.9447   -0.2169 C   0  0  0  0  0
    9.0910    6.3860   -1.3302 C   0  0  0  0  0
    8.2154    5.3053   -1.1886 C   0  0  0  0  0
   10.5727    8.2143   -0.2711 C   0  0  0  0  0
    9.6958    9.4496   -0.5203 C   0  0  0  0  0
    9.6338    9.6006   -2.0459 C   0  0  0  0  0
   10.8936    8.9474   -2.5301 N   0  0  0  0  0
   10.7999    8.2975   -3.3149 H   0  0  0  0  0
   11.5406    9.6662   -2.9752 H   0  0  0  0  0
   11.6351    8.3705   -1.3659 C   0  0  0  0  0
   12.4287    7.1195   -1.7494 C   0  0  0  0  0
   13.1983    7.3815   -2.9177 O   0  0  0  0  0
    9.4688   11.0532   -2.5155 C   0  0  0  0  0
   10.5015   11.8967   -2.0369 O   0  0  0  0  0
   11.7793   12.1047   -3.0035 P   0  0  0  0  0
   12.1357   10.7493   -3.5597 O   0  0  0  0  0
   11.0933   12.9377   -4.1874 O   0  0  0  0  0
   12.7844   12.9803   -2.3394 O   0  0  0  0  0
    1.8879    6.8162   -4.7006 H   0  0  0  0  0
    3.2113    6.0713   -3.8055 H   0  0  0  0  0
    2.1265    7.2173   -2.9915 H   0  0  0  0  0
    1.3884    4.4316   -4.0442 H   0  0  0  0  0
    0.2075    5.5996   -3.4613 H   0  0  0  0  0
    0.6965    3.9814   -1.7078 H   0  0  0  0  0
    1.2142    5.5905   -1.2113 H   0  0  0  0  0
    3.5615    5.0260   -1.8359 H   0  0  0  0  0
    3.0571    3.4083   -2.3294 H   0  0  0  0  0
    2.2666    2.9578    0.0082 H   0  0  0  0  0
    2.7861    4.5673    0.4993 H   0  0  0  0  0
    4.6078    2.3433   -0.5688 H   0  0  0  0  0
    4.4155    2.7960    1.1233 H   0  0  0  0  0
    5.2997    5.0798    0.6330 H   0  0  0  0  0
    5.4901    4.6497   -1.0612 H   0  0  0  0  0
    7.1290    2.8521   -0.4510 H   0  0  0  0  0
    6.9408    3.2635    1.2492 H   0  0  0  0  0
    8.4730    4.8403    2.1662 H   0  0  0  0  0
   10.0002    6.7289    1.9293 H   0  0  0  0  0
    9.2244    6.7813   -2.3312 H   0  0  0  0  0
    7.7047    4.9185   -2.0692 H   0  0  0  0  0
   11.0744    8.3227    0.6995 H   0  0  0  0  0
    8.6928    9.3662   -0.0863 H   0  0  0  0  0
   10.1729   10.3244   -0.0619 H   0  0  0  0  0
    8.8106    9.0059   -2.4555 H   0  0  0  0  0
   12.3400    9.1626   -1.0774 H   0  0  0  0  0
   11.7885    6.2651   -1.9762 H   0  0  0  0  0
   13.1008    6.8416   -0.9307 H   0  0  0  0  0
   13.9919    6.8168   -2.8962 H   0  0  0  0  0
    8.5255   11.4507   -2.1260 H   0  0  0  0  0
    9.4044   11.0968   -3.6075 H   0  0  0  0  0
   11.8225   13.3462   -4.6861 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 17 54  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 61  1  0  0  0
M  CHG  2  18   1  29  -1
M  END

>  <Chemical Name>
CHEMBL393055

>  <PubChem CID>
44438256

>  <Formula>
C20H34NO5P

>  <Molecular Weight>
399.468000

>  <IUPAC Name>
[(2R,4R,5S)-5-(hydroxymethyl)-4-(4-octylphenyl)pyrrolidin-1-ium-2-yl]methyl hydrogen phosphate

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)C2CC([NH2+]C2CO)COP(=O)(O)[O-]

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)[C@H]2C[C@@H]([NH2+][C@@H]2CO)COP(=O)(O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H34NO5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-13-18(21-20(19)14-22)15-26-27(23,24)25/h9-12,18-22H,2-8,13-15H2,1H3,(H2,23,24,25)/t18-,19-,20-/m1/s1

>  <InChI Key>
DKHSWCUVNLYVPR-VAMGGRTRSA-N

