Mrv2104 06072104243D          

 43 47  0  0  0  0            999 V2000
    3.5931   -1.7423   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -1.6845   -1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -2.2937   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -2.2417   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295   -0.0374    4.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -1.1839    2.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -3.6024    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    4.8914    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -1.4215   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -2.5532   -3.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765   -0.7709    4.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.3351    4.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -0.8165    2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -2.2629   -0.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7157    3.5316   -0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1204   -0.0579    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000   -2.3755   -1.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1699    3.5964   -1.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9211    0.2518    2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -0.9956   -1.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4607    2.8845   -1.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8586   -0.0278   -1.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5683   -0.9094    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.1863    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    1.5235   -0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7820   -0.1363   -0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1962    1.3765   -0.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2095   -3.3656    1.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    5.0943    1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -3.1083   -4.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -1.1430    4.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    1.0659    5.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841   -3.3424   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    3.0979   -2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.9158    3.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8297   -0.9291   -2.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    3.6300   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    1.2747   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -1.1958    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -1.4549   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    2.5082    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    0.1898    0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.5093   -1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
 14  7  1  6  0  0  0
  7 28  1  0  0  0  0
 15  8  1  1  0  0  0
  8 29  1  0  0  0  0
  9 23  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  1  0  0  0
 18 21  1  0  0  0  0
 18 34  1  6  0  0  0
 19 24  1  0  0  0  0
 19 35  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  6  0  0  0
 21 25  1  0  0  0  0
 21 37  1  1  0  0  0
 22 26  1  0  0  0  0
 22 38  1  1  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  6  0  0  0
 26 40  1  0  0  0  0
 26 43  1  6  0  0  0
 27 41  1  0  0  0  0
 27 42  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000687

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/s2

> <INCHI_KEY>
LKZDFKLGDGSGEO-WBBFLGOJNA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9489500280003583

> <JCHEM_AVERAGE_POLARIZABILITY>
57.213962819165545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.6121056200000001

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869697805988558

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372347146052017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957631734

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
139.70789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempferol 3-o-sophoroside

> <JCHEM_VEBER_RULE>
0

$$$$