NMPC 603-(2H-1-Benzopyran-3,5,7-triol,2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-Cis)-) (159218)
 OpenBabel01112403263D

 47 45  0  0  1  0  0  0  0  0999 V2000
   -1.7904   -1.4936    2.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4371   -2.9988   -0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.0748   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4592   -1.8118    2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9287    0.0593    3.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.2810    2.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699   -3.2416    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177   -1.1665   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479   -2.4739   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
159218

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
364

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
9

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqCeCGlwBULuAfA4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2<I>H</I>-chromene-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol;tetrahydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O6.4H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;;;;/h1-5,13,15-20H,6H2;4*1H2/t13-,15+;;;;/m0..../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
KGQDGODORNWSJK-XTFQXXJKSA-N

>  <PUBCHEM_EXACT_MASS>
362.12129689

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H22O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
362.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.O.O.O.O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.O.O.O.O

>  <PUBCHEM_CACTVS_TPSA>
114

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.12129689

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
5

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  16  5
14  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  23  8
11  2  6
20  24  8
21  22  8
23  25  8
24  25  8

$$$$
