EED
  Mrv0541 02241213362D          

 28 31  0  0  0  0            999 V2000
    0.4026    0.1232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2147    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9414    0.6087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5927    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -0.1404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5526   -0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5816   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6541   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -0.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    1.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    1.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  6  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  1  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 27  1  6  0  0  0
 17 19  1  0  0  0  0
 17 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 28  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07707

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])[C@@]([H])(COC)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1

> <INCHI_KEY>
LEOPSILMAOYZBO-IUTAEKPZSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004951633916119309

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60432840344614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9bR,10S,11aS)-10-(methoxymethyl)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.3169220416666683

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37175841123225

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.305024971128722

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8863290104506227

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
91.05620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL

$$$$