
 Carbetapentane citrate

 76 76  0  0  0  0  0  0  0  0999 V2000
   12.3171    4.1651   -7.7636 C   0  0  0  0  0
   11.8237    3.6417   -6.4170 C   0  0  0  0  0
   10.7480    2.6283   -6.5017 N   0  0  0  0  0
   11.1998    1.4397   -7.2554 C   0  0  0  0  0
   10.1102    0.4006   -7.5111 C   0  0  0  0  0
   10.2831    2.2477   -5.1434 C   0  0  0  0  0
    9.6853    3.3949   -4.3108 C   0  0  0  0  0
    9.2225    2.8828   -3.0546 O   0  0  0  0  0
    8.7232    3.9388   -2.2344 C   0  0  0  0  0
    8.3241    3.3959   -0.8666 C   0  0  0  0  0
    7.7546    4.4400   -0.0583 O   0  0  0  0  0
    8.6427    5.2780    0.5478 C   0  0  0  0  0
    9.8584    5.1421    0.4758 O   0  0  0  0  0
    7.9261    6.3626    1.3837 C   0  0  0  0  0
    6.5130    6.7250    0.8574 C   0  0  0  0  0
    5.7599    7.1861    2.0966 C   0  0  0  0  0
    6.2287    6.2440    3.1929 C   0  0  0  0  0
    7.5897    5.7020    2.7472 C   0  0  0  0  0
    8.7772    7.6498    1.4367 C   0  0  0  0  0
    9.1607    8.2662    0.2258 C   0  0  0  0  0
    9.9388    9.4256    0.2105 C   0  0  0  0  0
   10.3551    9.9984    1.4073 C   0  0  0  0  0
    9.9825    9.4159    2.6143 C   0  0  0  0  0
    9.1957    8.2571    2.6309 C   0  0  0  0  0
    0.3706   -0.4634    0.0611 C   0  0  0  0  0
   -0.2361    0.1397   -1.1748 C   0  0  0  0  0
   -0.7552    1.2373   -1.2704 O   0  0  0  0  0
   -0.2002   -0.6923   -2.2329 O   0  0  0  0  0
    1.8998   -0.3617    0.0755 C   0  0  0  0  0
    2.4320   -0.9961    1.3716 C   0  0  0  0  0
    3.9316   -0.9666    1.4314 C   0  0  0  0  0
    4.6815   -0.3664    0.6803 O   0  0  0  0  0
    4.4133   -1.6709    2.4713 O   0  0  0  0  0
    2.4774   -1.0737   -1.1613 C   0  0  0  0  0
    2.9960   -0.5327   -2.1254 O   0  0  0  0  0
    2.3715   -2.4169   -1.1078 O   0  0  0  0  0
    2.2355    1.0310    0.0964 O   0  0  0  0  0
   12.9236    3.4248   -8.2923 H   0  0  0  0  0
   12.9479    5.0469   -7.6063 H   0  0  0  0  0
   11.4810    4.4629   -8.4039 H   0  0  0  0  0
   11.4464    4.5239   -5.8894 H   0  0  0  0  0
   12.6744    3.2581   -5.8414 H   0  0  0  0  0
   12.0505    0.9608   -6.7545 H   0  0  0  0  0
   11.5428    1.7477   -8.2488 H   0  0  0  0  0
    9.8192   -0.1262   -6.5981 H   0  0  0  0  0
   10.4788   -0.3548   -8.2137 H   0  0  0  0  0
    9.2203    0.8606   -7.9527 H   0  0  0  0  0
   11.0950    1.7751   -4.5744 H   0  0  0  0  0
    9.4919    1.4924   -5.2170 H   0  0  0  0  0
    8.8441    3.8503   -4.8464 H   0  0  0  0  0
   10.4396    4.1597   -4.1051 H   0  0  0  0  0
    7.8539    4.4022   -2.7152 H   0  0  0  0  0
    9.4886    4.7153   -2.1202 H   0  0  0  0  0
    9.1691    2.9158   -0.3577 H   0  0  0  0  0
    7.5618    2.6187   -0.9835 H   0  0  0  0  0
    5.9880    5.8589    0.4389 H   0  0  0  0  0
    6.5095    7.4981    0.0803 H   0  0  0  0  0
    6.0248    8.2193    2.3460 H   0  0  0  0  0
    4.6751    7.1462    1.9562 H   0  0  0  0  0
    6.2887    6.7545    4.1586 H   0  0  0  0  0
    5.5224    5.4124    3.3056 H   0  0  0  0  0
    8.3561    5.8430    3.5145 H   0  0  0  0  0
    7.4966    4.6119    2.6415 H   0  0  0  0  0
    8.8611    7.8393   -0.7294 H   0  0  0  0  0
   10.2271    9.8752   -0.7362 H   0  0  0  0  0
   10.9690   10.8952    1.3992 H   0  0  0  0  0
   10.3069    9.8619    3.5516 H   0  0  0  0  0
    8.9306    7.8541    3.6021 H   0  0  0  0  0
   -0.0604    0.0728    0.9162 H   0  0  0  0  0
    0.0268   -1.5025    0.1365 H   0  0  0  0  0
   -0.6054   -0.1632   -2.9550 H   0  0  0  0  0
    2.1078   -2.0411    1.4531 H   0  0  0  0  0
    2.0637   -0.4398    2.2418 H   0  0  0  0  0
    5.3857   -1.5476    2.4270 H   0  0  0  0  0
    2.7525   -2.7137   -1.9638 H   0  0  0  0  0
    3.1714    1.1010   -0.1889 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 17 61  1  0  0  0
 18 62  1  0  0  0
 18 63  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 21 22  2  0  0  0
 21 65  1  0  0  0
 22 23  1  0  0  0
 22 66  1  0  0  0
 23 24  2  0  0  0
 23 67  1  0  0  0
 24 68  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 25 70  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 71  1  0  0  0
 29 37  1  0  0  0
 29 34  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 72  1  0  0  0
 30 73  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 74  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 75  1  0  0  0
 37 76  1  0  0  0
M  END

>  <Chemical Name>
Carbetapentane citrate

>  <PubChem CID>
90010

>  <Formula>
C26H39NO10

>  <Molecular Weight>
525.595000

>  <IUPAC Name>
2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

>  <Isomeric SMILES>
CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

>  <InChI Key>
AKJDEXBCRLOVTH-UHFFFAOYSA-N

