NMPC 1456-Rutin Hydrate (45479757)
 OpenBabel01112406523D

 76 79  0  0  1  0  0  0  0  0999 V2000
    0.3809    0.6792   -0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773    1.1211    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    3.3954    0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -2.7152   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -3.0002   -1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    1.7031   -0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.8974   -0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    4.3017    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    2.4960    1.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    2.8559    3.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    2.4897    3.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    3.8619   -0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    5.7070   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5449    5.9325    4.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    1.0491    5.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -1.3092    4.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -0.0113   -3.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -0.2838   -0.2687 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8541   -1.6681   -0.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6797   -1.8780   -0.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5693   -0.6472   -0.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8205    2.9197    0.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2640    2.5391   -0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5792    2.4639    1.6139 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2825    3.3952    2.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8994    0.5299   -0.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8052    0.1321   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    3.6369    2.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0058    5.1100    2.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163    2.1713    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    1.8025    2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    3.4055    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    4.0878    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    0.8011    3.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    3.5929    2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659    5.2034    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972    4.2114    3.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    1.2370    4.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -0.5303    2.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    5.8095    2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657    5.3125    3.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    0.5007    4.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -1.2491    3.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -0.6961    4.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -0.3030    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -1.7935   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -2.1926    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.4484   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.4505   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    2.7518   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    1.4420    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    4.3255    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    0.3258    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -0.7661   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    0.4585   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    3.0209    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    5.7614    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    5.2551    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    5.4670    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -3.5439   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -2.6952   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -1.8041   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.3222    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    2.0659    2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    3.0910    4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    3.8133    4.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977    2.2348    4.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -0.9755    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949    6.6683    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -2.2142    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    6.5038   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573    5.4716    5.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    0.9053    6.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -1.6912    3.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    0.7720   -2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    0.0209   -3.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 30  1  0  0  0  0
  7 62  1  0  0  0  0
  8 63  1  0  0  0  0
  9 64  1  0  0  0  0
 10 65  1  0  0  0  0
 11 31  1  0  0  0  0
 11 35  1  0  0  0  0
 12 32  2  0  0  0  0
 13 36  1  0  0  0  0
 13 71  1  0  0  0  0
 14 41  1  0  0  0  0
 14 72  1  0  0  0  0
 15 42  1  0  0  0  0
 15 73  1  0  0  0  0
 16 44  1  0  0  0  0
 16 74  1  0  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 18 19  1  6  0  0  0
 18 27  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  1  0  0  0
 19 46  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 21  1  6  0  0  0
 20 47  1  0  0  0  0
 21 26  1  1  0  0  0
 21 48  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 22 23  1  6  0  0  0
 22 49  1  0  0  0  0
 23  2  1  0  0  0  0
 23 50  1  6  0  0  0
 24  9  1  0  0  0  0
 24 22  1  6  0  0  0
 24 51  1  0  0  0  0
 25 24  1  6  0  0  0
 25 52  1  0  0  0  0
 25 10  1  0  0  0  0
 26 53  1  1  0  0  0
 26  6  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 25  1  1  0  0  0
 28 56  1  0  0  0  0
 28 29  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 66  1  0  0  0  0
 38 42  1  0  0  0  0
 38 67  1  0  0  0  0
 39 43  2  0  0  0  0
 39 68  1  0  0  0  0
 40 41  2  0  0  0  0
 40 69  1  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 43 70  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
45479757

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1020

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

>  <PUBCHEM_CACTVS_HBOND_DONOR>
11

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one;hydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one;hydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;hydrate

>  <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;hydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one;hydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone;hydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O16.H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
PGHSKTKIQIBATG-ZAAWVBGYSA-N

>  <PUBCHEM_EXACT_MASS>
628.16394955

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H32O17

>  <PUBCHEM_MOLECULAR_WEIGHT>
628.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O

>  <PUBCHEM_CACTVS_TPSA>
267

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
628.16394955

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
44

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
25  10  5
11  31  8
11  35  8
18  27  5
23  2  5
28  29  6
30  31  8
30  32  8
32  33  8
33  35  8
33  36  8
34  38  8
34  39  8
35  37  8
36  40  8
37  41  8
38  42  8
39  43  8
19  4  6
40  41  8
42  44  8
43  44  8
20  5  5
26  6  5
21  7  6
22  8  6
24  9  6

$$$$
