44568340
  -OEChem-04252404522D

 43 43  0     1  0  0  0  0  0999 V2000
   10.4193   -2.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1895   -1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5572    1.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617    0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513   -1.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513   -0.3509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9513   -0.3509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2603   -1.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6423   -1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5391    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.8671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6056    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6698    0.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389   -0.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -1.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -1.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -1.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4513   -2.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4959    1.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -0.0237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3367    1.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224    1.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    1.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168   -0.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0090   -2.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    1.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    2.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    0.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    2.3687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    2.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    3.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    3.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  6  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  6  0  0  0
  9 24  1  0  0  0  0
 10 14  1  1  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44568340

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgCIAiDSCAAAAAAgAAAICIGIAAgKABIAgSAEQAAE0ACYgAO8fwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S)-3-(carboxymethyl)-4-[(1E,3E,5R)-5-carboxy-1-methyl-hexa-1,3-dienyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S)-4-[(2E,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)-2-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>)-4-[(2<I>E</I>,4<I>E</I>,6<I>R</I>)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S)-4-[(2E,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S)-3-(2-hydroxy-2-oxoethyl)-4-[(2E,4E,6R)-6-methyl-7-oxidanyl-7-oxidanylidene-hepta-2,4-dien-2-yl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S)-3-(carboxymethyl)-4-[(1E,3E,5R)-5-carboxy-1-methyl-hexa-1,3-dienyl]proline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4+/t9-,10+,11-,13+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VZFRNCSOCOPNDB-JIUSADRUSA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
311.13688739

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
311.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](/C=C/C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.13688739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  14  5
20  21  6
8  12  6
9  13  6

$$$$