Ginsenoside F1
  Mrv2104 06072104282D          

 45 49  0  0  1  0            999 V2000
    3.3301    0.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    1.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    2.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -0.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1076    0.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7814    1.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3300    3.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -1.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3301   -1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -1.7019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8251   -0.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8581   -2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6156   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   -2.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.9909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0865   -3.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    0.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0445   -2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -3.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -3.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    1.3837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8034    0.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7530   -0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239    0.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4770    2.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9608    1.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8378   -1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
 22  2  1  1  0  0  0
 25  3  1  6  0  0  0
 36  3  1  6  0  0  0
  4 28  1  0  0  0  0
  5 36  1  0  0  0  0
  5 40  1  0  0  0  0
 37  6  1  1  0  0  0
 39  7  1  1  0  0  0
 41  8  1  1  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  1  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 27  1  1  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 29  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 30  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 28 30  1  0  0  0  0
 33 35  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 42  2  0  0  0  0
 39 41  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  6  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000955

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@]1(C)CC[C@@]2(C)C1[C@@H](O)CC1C2C[C@@H](O)C2C(C)(C)C(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O9/c1-19(2)10-9-12-36(8,45-31-28(43)27(42)26(41)24(18-37)44-31)35(7)15-14-34(6)21-16-22(38)29-32(3,4)25(40)11-13-33(29,5)20(21)17-23(39)30(34)35/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21?,22-,23+,24-,25?,26-,27-,28-,29?,30?,31+,33-,34-,35+,36-/m1/s1

> <INCHI_KEY>
QLPKLNOLHUEWSE-RQVRODNYSA-N

> <FORMULA>
C36H62O9

> <MOLECULAR_WEIGHT>
638.883

> <EXACT_MASS>
638.439383576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.281044529730335e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
72.31620143645341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-{[(2R)-2-[(1S,3aR,5R,9aR,11S)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.5302910923333304

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173228753666665

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207004964999417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.841679048634017

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
171.16469999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{[(2R)-2-[(1S,3aR,5R,9aR,11S)-5,7,11-trihydroxy-1,3a,6,6,9a-pentamethyl-dodecahydro-2H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$