Mrv1652306242117463D          

 42 45  0  0  0  0            999 V2000
    5.9367   -1.9316    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -1.6561    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -0.4230   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    0.5914   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    1.8459   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    2.0895   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.1046   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -0.1451    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -1.2247    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -2.3586    0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -0.9720    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.0006    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -1.7765    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.5495    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.4935    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.2961    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.3788   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.5279   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    1.8105    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    2.7968    0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    1.8323   -0.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1123    1.7755   -1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2635    0.6981   -0.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5116   -0.1527   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -0.2509    0.9744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4562   -1.4598    0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -1.1143    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -2.8929    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946   -1.8700   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    0.4035   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    2.6277   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    3.0749   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -2.9793    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -2.6005    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    2.7877   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    1.4057   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    1.0870    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385   -1.1055   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905    0.4018   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -0.4635   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171    0.2198    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825   -1.7743    1.8561 H   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8  3  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 25 14  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 21 35  1  6  0  0  0
 22 36  1  0  0  0  0
 23 37  1  1  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  1  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)C2=C3C(=O)C4=C(C(=O)C3=C([H])C([H])=C2[C@]([H])(O[H])[C@]1([H])C([H])([H])[H])C(OC([H])([H])[H])=C([H])C([H])=C4[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c1-8-16(21)10-6-7-11-14(15(10)20(25)17(8)22)19(24)9-4-3-5-12(26-2)13(9)18(11)23/h3-8,16-17,21-22H,1-2H3/t8-,16+,17-/m0/s1

> <INCHI_KEY>
DWIWLEGGRHIXAH-KDLNQGCSSA-N

> <FORMULA>
C20H16O6

> <MOLECULAR_WEIGHT>
352.342

> <EXACT_MASS>
352.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.771821324652876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4R)-2,4-dihydroxy-8-methoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.3735662269999998

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.900975119754605

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.844685025324125

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3567897771700936

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
93.2634

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R)-2,4-dihydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-tetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0003318

> <GENERIC_NAME>
Rubiginone D2

$$$$