Mrv1533006081518012D          
 
 26 30  0  0  1  0            999 V2000
   26.9798   -7.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2687   -8.0730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6072   -8.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9798   -6.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6491   -7.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5576   -7.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4360   -8.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2726   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4020   -8.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2687   -6.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5576   -6.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8465   -8.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7327   -9.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9039   -8.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8465   -6.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1354   -7.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5693   -9.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1354   -6.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0294  -10.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4740   -8.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8465   -5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0936   -5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3825   -5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3825   -6.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1734   -4.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5877   -5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 20  1  6  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12OC3=C(C=CC(O)=C3)[C@]1(O)COC1=C2C=CC2=C1C=CC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1

> <INCHI_KEY>
YIFYYPKWOQSCRI-AZUAARDMSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.359

> <EXACT_MASS>
338.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.731794402651424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.9123376819999995

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.154507231413357

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396141206219156

> <JCHEM_PKA_STRONGEST_BASIC>
-4.094360765812266

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
92.07920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyceollin

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0227422

> <GENERIC_NAME>
(2s,10s)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4,6,8,14(19),15,20-heptaene-6,10-diol

$$$$