6918078
  -OEChem-04232418202D

 56 55  0     1  0  0  0  0  0999 V2000
    2.2690    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   13.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   10.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   12.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   11.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   10.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   13.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   12.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7020   11.9669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4340   11.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   12.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    7.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    6.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    7.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   12.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   11.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   13.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   10.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   12.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   12.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
 25  3  1  1  0  0  0
  3 53  1  0  0  0  0
 26  4  1  1  0  0  0
  4 54  1  0  0  0  0
  5 27  1  0  0  0  0
  5 55  1  0  0  0  0
  6 28  1  0  0  0  0
  6 56  1  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
 11  9  1  6  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADDzhmAYyDoMABgCIAiDSGAKCCAAgIAAIiAFODIgNNjaEsRuMcihl5hEJqAfzwLAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2,3-dihydroxybutanedioic acid;N-ethyl-N-methylcarbamic acid [3-[(1S)-1-(dimethylamino)ethyl]phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-2,3-dihydroxybutanedioic acid;[3-[(1<I>S</I>)-1-(dimethylamino)ethyl]phenyl] <I>N</I>-ethyl-<I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2,3-bis(oxidanyl)butanedioic acid;[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methyl-carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2,3-dihydroxysuccinic acid;N-ethyl-N-methyl-carbamic acid [3-[(1S)-1-(dimethylamino)ethyl]phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;1-,2-/m01/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GWHQHAUAXRMMOT-MBANBULQSA-N

> <PUBCHEM_EXACT_MASS>
400.18456586

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
400.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C.C(C(C(=O)O)O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.18456586

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  18  8
15  19  8
18  20  8
19  20  8
25  3  5
26  4  5
11  9  6

$$$$