6096870
  -OEChem-05052411112D

 38 39  0     1  0  0  0  0  0999 V2000
    6.7722    2.9285    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2370    1.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9806    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    2.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7690    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    1.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    3.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    4.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    4.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625    3.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    2.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    2.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  6  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
6096870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADCjBgAQACAPAAgCoAjTzTAAAAAAgAgAACIGYAFgKBBIAgSAEUAAEkACYkYKYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-2-pyrrolidin-1-iumcarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-[(2<I>E</I>)-2-[(2<I>S</I>)-2,6-dicarboxy-2,3-dihydro-1<I>H</I>-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RJIIQBYZGJSODH-QWRGUYRKSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
308.10083623

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
308.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC([N+](=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]([N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.10083623

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  21  6
9  14  5

$$$$