
 CL-316243

 49 49  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
   -0.6491    1.0041   -0.4110 C   0  0  0  0  0
   -0.4167    2.5236   -0.6884 C   0  0  0  0  0
    0.2142    3.1788    0.5057 C   0  0  0  0  0
    1.6059    3.2808    0.5485 C   0  0  0  0  0
    2.1682    3.2934    1.7991 C   0  0  0  0  0
    1.4203    3.4111    2.9502 C   0  0  0  0  0
    0.0629    3.6153    2.9072 C   0  0  0  0  0
   -0.5535    3.4571    1.6634 C   0  0  0  0  0
    2.1057    2.9761    4.0484 O   0  0  0  0  0
    3.1271    2.1622    3.3634 C   0  0  0  0  0
    3.4027    2.7570    2.0343 O   0  0  0  0  0
    2.5487    0.7015    3.1525 C   0  0  0  0  0
    2.1873   -0.0135    4.1257 O   0  0  0  0  0
    2.1745    0.3982    1.9352 O   0  0  0  0  0
    4.4472    2.0349    4.1379 C   0  0  0  0  0
    5.3248    1.2965    3.5811 O   0  0  0  0  0
    4.5942    2.7723    5.1644 O   0  0  0  0  0
   -0.9470    0.2803   -1.6227 N   0  0  0  0  0
   -1.5730   -1.0569   -1.4444 C   0  0  0  0  0
   -1.7729   -1.7296   -2.8290 C   0  0  0  0  0
   -1.8793   -3.2300   -2.7145 C   0  0  0  0  0
   -2.8708   -3.8273   -1.9222 C   0  0  0  0  0
   -2.9110   -5.2139   -1.7739 C   0  0  0  0  0
   -1.9786   -6.0219   -2.4191 C   0  0  0  0  0
   -1.0017   -5.4411   -3.2260 C   0  0  0  0  0
   -0.9518   -4.0539   -3.3742 C   0  0  0  0  0
   -4.1128   -5.9238   -0.7710 Cl  0  0  0  0  0
   -2.9205   -1.1584   -3.4404 O   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    0.7540   -1.0646    1.0841 H   0  0  0  0  0
    2.2854    0.8327   -0.1477 H   0  0  0  0  0
    1.2250   -0.9080   -1.2286 H   0  0  0  0  0
   -1.3289    0.8205    0.4322 H   0  0  0  0  0
   -1.3689    3.0142   -0.9221 H   0  0  0  0  0
    0.2282    2.6549   -1.5665 H   0  0  0  0  0
    2.2504    3.1240   -0.3098 H   0  0  0  0  0
   -0.5040    3.7146    3.8271 H   0  0  0  0  0
   -1.6416    3.4582    1.6279 H   0  0  0  0  0
   -1.6323    0.8117   -2.1979 H   0  0  0  0  0
   -2.5315   -0.9412   -0.9251 H   0  0  0  0  0
   -0.9207   -1.6818   -0.8249 H   0  0  0  0  0
   -0.9157   -1.4859   -3.4704 H   0  0  0  0  0
   -3.6140   -3.2159   -1.4138 H   0  0  0  0  0
   -2.0105   -7.1026   -2.3019 H   0  0  0  0  0
   -0.2794   -6.0732   -3.7397 H   0  0  0  0  0
   -0.1781   -3.6292   -4.0128 H   0  0  0  0  0
   -3.2686   -1.8045   -4.0829 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 29 49  1  0  0  0
M  CHG  4  15  -1  18  -1  30   1  31   1
M  END

>  <Chemical Name>
CL-316243

>  <PubChem CID>
16759149

>  <Formula>
C20H18ClNNa2O7

>  <Molecular Weight>
465.794000

>  <IUPAC Name>
disodium;5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NCC(C3=CC(=CC=C3)Cl)O.[Na+].[Na+]

>  <Isomeric SMILES>
C[C@H](CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NC[C@@H](C3=CC(=CC=C3)Cl)O.[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C20H20ClNO7.2Na/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27;;/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2/t11-,15+;;/m1../s1

>  <InChI Key>
FUZBPOHHSBDTJQ-CFOQQKEYSA-L

