655
  Mrv0541 02231214522D          

 23 26  0  0  1  0            999 V2000
    7.5769    1.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402   -0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5402    0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8259   -0.4773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1114   -0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8259    1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402    1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -0.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -0.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  1  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  6  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00655

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

> <INCHI_KEY>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

> <FORMULA>
C18H22O2

> <MOLECULAR_WEIGHT>
270.3661

> <EXACT_MASS>
270.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00047080161420382806

> <JCHEM_AVERAGE_POLARIZABILITY>
31.24404121393373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.309029034000001

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326957542101795

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448299376893846

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.0824

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00655

> <SECONDARY_ACCESSION_NUMBERS>
APRD00588

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Estrone

> <SYNONYMS>
3-Hydroxy-1,3,5(10)-estratrien-17-one; Estrona; Estrone; Estronum; Follicular hormone; Folliculin; Oestrone

> <PRODUCTS>
Estragyn Vaginal Cream; Oestrilin Cones Vaginaux; Oestrilin Creme Vaginale 1mg

> <INTERNATIONAL_BRANDS>
Estrone

$$$$