148298944
  -OEChem-05302104352D

 55 56  0     1  0  0  0  0  0999 V2000
    2.0000    1.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298   -3.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761   -2.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796   -0.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.1408    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8364   -1.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.9455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5443    3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -1.6613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4763   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976   -2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7690    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096    2.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    4.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    4.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479    2.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    3.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    0.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937   -0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294   -1.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268   -1.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448   -0.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750   -1.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -2.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0691    1.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872    2.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905    1.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6224   -3.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 50  1  0  0  0  0
  2 25  1  0  0  0  0
  2 54  1  0  0  0  0
  3 25  2  0  0  0  0
  4 28  1  0  0  0  0
  4 55  1  0  0  0  0
  5 28  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
 18  7  1  6  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
148298944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAQCAAADKzBmAQyzoNAAgCoAjTzTACCAAAhIgAAiAGebNgKJjLCkZOEcAhm0BnI2YeY0OMOKAACAgAKAABQAAQEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,4E,6S)-6-amino-4-[2-[(2R)-6-hydroxy-2,5-dimethyl-indolin-1-ium-1-ylidene]ethylidene]-2,6-dimethyl-hept-2-enedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E,4E,6S)-6-amino-4-[2-[(2R)-6-hydroxy-2,5-dimethyl-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,6-dimethyl-2-heptenedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>,4<I>E</I>,6<I>S</I>)-6-amino-4-[2-[(2<I>R</I>)-6-hydroxy-2,5-dimethyl-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,6-dimethylhept-2-enedioic acid

> <PUBCHEM_IUPAC_NAME>
(E,4E,6S)-6-amino-4-[2-[(2R)-6-hydroxy-2,5-dimethyl-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,6-dimethylhept-2-enedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,4E,6S)-6-azanyl-4-[2-[(2R)-2,5-dimethyl-6-oxidanyl-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,6-dimethyl-hept-2-enedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,4E,6S)-6-amino-4-[2-[(2R)-6-hydroxy-2,5-dimethyl-indolin-1-ium-1-ylidene]ethylidene]-2,6-dimethyl-hept-2-enedioic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O5/c1-12-8-16-9-14(3)23(17(16)10-18(12)24)6-5-15(7-13(2)19(25)26)11-21(4,22)20(27)28/h5-8,10,14H,9,11,22H2,1-4H3,(H2-,24,25,26,27,28)/p+1/b13-7+,15-5-,23-6?/t14-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHXRYFNIDBDEGL-UGIVJXLOSA-O

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
387.19199697

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N2O5+

> <PUBCHEM_MOLECULAR_WEIGHT>
387.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C([N+]1=CC=C(CC(C)(C(=O)O)N)C=C(C)C(=O)O)C=C(C(=C2)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC2=C([N+]1=C/C=C(\C[C@@](C)(C(=O)O)N)/C=C(\C)/C(=O)O)C=C(C(=C2)C)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.19199697

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
10  11  8
10  13  8
11  15  8
13  16  8
15  17  8
16  17  8
18  7  6
8  12  5

$$$$
