Mrv1718001121817372D          

 29 32  0  0  0  0            999 V2000
    0.1501   -1.1436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5491   -1.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1501   -0.3172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9319   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -1.1436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5491   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5491    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    0.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -2.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -0.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -1.9594    0.0000 H   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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 19 22  1  0  0  0  0
  1 27  1  6  0  0  0
  2 28  1  1  0  0  0
  5 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13956

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1

> <INCHI_KEY>
RSEPBGGWRJCQGY-RBRWEJTLSA-N

> <FORMULA>
C23H32O3

> <MOLECULAR_WEIGHT>
356.4984

> <EXACT_MASS>
356.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.57321458072767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.776299915666668

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060684990943

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448288518230446

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
102.8851

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estradiol valerate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13956

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000068

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Estradiol valerate

> <SYNONYMS>
Estradiol valerate

> <PRODUCTS>
Delestrogen; Delestrogen Inj 10mg/ml; Estradiol Valerate; Estradiol Valerate and Estradiol Valerate/Dienogest; Estradiol valerate; Natazia; Neo Pause Injection; Neo-diol Inj 20mg/ml; PMS-estradiol Valerate Inj 10mg/ml

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