
 CID 10915913

 54 55  0  0  0  0  0  0  0  0999 V2000
    3.2534    0.2745    0.7982 C   0  0  0  0  0
    2.5727   -1.0413    1.1626 C   0  0  0  0  0
    1.3108   -0.8081    1.9911 C   0  0  0  0  0
    0.3338    0.1510    1.3098 C   0  0  0  0  0
    1.0298    1.4605    0.9016 C   0  0  0  0  0
    2.2949    1.2189    0.0815 C   0  0  0  0  0
   -0.7496    0.4228    2.2110 O   0  0  0  0  0
   -1.8550    0.7067    1.3581 C   0  0  0  0  0
   -1.6284   -0.2087    0.1808 C   0  0  0  0  0
   -0.2175   -0.4846    0.1465 O   0  0  0  0  0
   -2.3814   -1.5279    0.3174 C   0  0  0  0  0
   -1.9857   -2.4368   -0.8025 N   0  0  0  0  0
   -2.2014   -1.9935   -1.7221 H   0  0  0  0  0
   -0.9521   -2.4002   -0.8625 H   0  0  0  0  0
   -2.4430   -3.8509   -0.7446 C   0  0  0  0  0
   -3.9704   -3.9967   -0.8101 C   0  0  0  0  0
   -4.5387   -3.5402    0.4245 O   0  0  0  0  0
   -5.9057   -3.4557    0.4373 C   0  0  0  0  0
   -6.7592   -4.3921   -0.1470 C   0  0  0  0  0
   -8.1449   -4.2363   -0.0408 C   0  0  0  0  0
   -8.6791   -3.1496    0.6501 C   0  0  0  0  0
   -7.8287   -2.2218    1.2468 C   0  0  0  0  0
   -6.4450   -2.3818    1.1497 C   0  0  0  0  0
   -0.3306   -0.5180   -3.2764 C   0  0  0  0  0
   -0.8823   -1.5474   -2.9088 O   0  0  0  0  0
   -1.0588    0.8334   -3.2972 C   0  0  0  0  0
   -2.2748    0.8492   -2.9373 O   0  0  0  0  0
   -0.2908    1.7988   -3.6278 O   0  0  0  0  0
    0.9665   -0.3241   -3.6275 O   0  0  0  0  0
    3.6274    0.7571    1.7097 H   0  0  0  0  0
    4.1229    0.0778    0.1612 H   0  0  0  0  0
    3.2700   -1.6715    1.7260 H   0  0  0  0  0
    2.3187   -1.5879    0.2462 H   0  0  0  0  0
    0.8199   -1.7730    2.1699 H   0  0  0  0  0
    1.5849   -0.4151    2.9784 H   0  0  0  0  0
    0.3545    2.0887    0.3084 H   0  0  0  0  0
    1.2754    2.0389    1.8013 H   0  0  0  0  0
    2.0276    0.7993   -0.8959 H   0  0  0  0  0
    2.7949    2.1753   -0.1099 H   0  0  0  0  0
   -2.8010    0.5369    1.8799 H   0  0  0  0  0
   -1.8119    1.7601    1.0610 H   0  0  0  0  0
   -1.9287    0.2839   -0.7370 H   0  0  0  0  0
   -3.4583   -1.3621    0.2590 H   0  0  0  0  0
   -2.1139   -2.0463    1.2444 H   0  0  0  0  0
   -2.0445   -4.2742    0.1837 H   0  0  0  0  0
   -1.9785   -4.3557   -1.5974 H   0  0  0  0  0
   -4.1967   -5.0608   -0.9412 H   0  0  0  0  0
   -4.3719   -3.4268   -1.6567 H   0  0  0  0  0
   -6.3805   -5.2657   -0.6660 H   0  0  0  0  0
   -8.8108   -4.9693   -0.4902 H   0  0  0  0  0
   -9.7571   -3.0308    0.7306 H   0  0  0  0  0
   -8.2434   -1.3765    1.7908 H   0  0  0  0  0
   -5.7924   -1.6572    1.6278 H   0  0  0  0  0
    1.0151    0.6636   -3.8069 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 24 29  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 29 54  1  0  0  0
M  CHG  2  12   1  28  -1
M  END

>  <Chemical Name>
CID 10915913

>  <PubChem CID>
10915913

>  <Formula>
C19H27NO7

>  <Molecular Weight>
381.425000

>  <IUPAC Name>
1,4-dioxaspiro[4.5]decan-3-ylmethyl(2-phenoxyethyl)azanium;2-hydroxy-2-oxoacetate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC2(CC1)OCC(O2)C[NH2+]CCOC3=CC=CC=C3.C(=O)(C(=O)[O-])O

>  <Isomeric SMILES>
C1CCC2(CC1)OCC(O2)C[NH2+]CCOC3=CC=CC=C3.C(=O)(C(=O)[O-])O

>  <InChI Std. ID>
InChI=1S/C17H25NO3.C2H2O4/c1-3-7-15(8-4-1)19-12-11-18-13-16-14-20-17(21-16)9-5-2-6-10-17;3-1(4)2(5)6/h1,3-4,7-8,16,18H,2,5-6,9-14H2;(H,3,4)(H,5,6)

>  <InChI Key>
DTCBTZKOGJQVQE-UHFFFAOYSA-N

