53481508
  -OEChem-05302104322D

 67 66  0     1  0  0  0  0  0999 V2000
    8.5991    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
 10  2  1  1  0  0  0
  2 44  1  0  0  0  0
  3 19  1  0  0  0  0
  3 60  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  1  0  0  0  0
  5 66  1  0  0  0  0
  6 23  2  0  0  0  0
  7 30  1  0  0  0  0
  7 67  1  0  0  0  0
  8 30  2  0  0  0  0
 17  9  1  6  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  6  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  1  0  0  0  0
 17 45  1  0  0  0  0
 18 25  1  0  0  0  0
 18 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 30  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  2  0  0  0  0
 25 57  1  0  0  0  0
 26 27  2  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 28 31  1  0  0  0  0
 28 61  1  0  0  0  0
 29 32  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 31 32  2  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACDzlwAaACABAAgiIACDSCAAAAAAgABAICIGAAAgKEBIgAQAAQAAE0AAogAOI7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z,9Z,11E,13E,15R,16S)-15-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-16-hydroxy-icosa-6,9,11,13-tetraenedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z,9Z,11E,13E,15R,16S)-15-[[(2S)-2-amino-2-carboxyethyl]thio]-16-hydroxyeicosa-6,9,11,13-tetraenedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>Z</I>,9<I>Z</I>,11<I>E</I>,13<I>E</I>,15<I>R</I>,16<I>S</I>)-15-[(2<I>S</I>)-2-amino-2-carboxyethyl]sulfanyl-16-hydroxyicosa-6,9,11,13-tetraenedioic acid

> <PUBCHEM_IUPAC_NAME>
(6Z,9Z,11E,13E,15R,16S)-15-[(2S)-2-amino-2-carboxyethyl]sulfanyl-16-hydroxyicosa-6,9,11,13-tetraenedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z,9Z,11E,13E,15R,16S)-15-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-16-oxidanyl-icosa-6,9,11,13-tetraenedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,9Z,11E,13E,15R,16S)-15-[[(2S)-2-amino-2-carboxy-ethyl]thio]-16-hydroxy-eicosa-6,9,11,13-tetraenedioic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H35NO7S/c24-18(23(30)31)17-32-20(19(25)13-12-16-22(28)29)14-10-8-6-4-2-1-3-5-7-9-11-15-21(26)27/h2-6,8,10,14,18-20,25H,1,7,9,11-13,15-17,24H2,(H,26,27)(H,28,29)(H,30,31)/b4-2-,5-3-,8-6+,14-10+/t18-,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVLRBLGTGJGVCX-RHSCJZQUSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
469.21342363

> <PUBCHEM_MOLECULAR_FORMULA>
C23H35NO7S

> <PUBCHEM_MOLECULAR_WEIGHT>
469.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCC(=O)O)CC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCC(=O)O)C/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.21342363

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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>
12  15  6
10  2  5
17  9  6

$$$$
