Mrv1533004271515232D          

 27 30  0  0  0  0            999 V2000
    4.2420   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183   -1.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -4.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -4.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   -1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719   -1.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935   -3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208   -3.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541   -3.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0816   -4.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721   -3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 12 26  1  0  0  0  0
 15 26  1  0  0  0  0
 13 27  1  0  0  0  0
  3 27  1  0  0  0  0
  8 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0057052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC2=C1C1=C(C3=CC(CC=C(C)C)=C(O)C=C3O1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O6/c1-10(2)4-5-11-6-13-15(9-14(11)23)26-20-18(13)21(24)27-17-8-12(22)7-16(25-3)19(17)20/h4,6-9,22-23H,5H2,1-3H3

> <INCHI_KEY>
NPVAVSPMDJQPRK-UHFFFAOYSA-N

> <FORMULA>
C21H18O6

> <MOLECULAR_WEIGHT>
366.369

> <EXACT_MASS>
366.1103383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.453456898930554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,14-dihydroxy-3-methoxy-13-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.9682170560000003

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.447378649904486

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.189785923698342

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0684992252317302

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
100.32549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,14-dihydroxy-3-methoxy-13-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0057052

> <GENERIC_NAME>
3,9-Dihydroxy-1-methoxy-8-prenylcoumestan

$$$$