Mrv1718001011917542D          

 44 47  0  0  0  0            999 V2000
   -2.1426    1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.5020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7137   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0007    1.0895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0007    2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    1.5020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7152    2.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4998    2.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4998    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    0.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -2.1880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -2.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -2.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -1.4417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -1.4310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -2.1321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -3.3788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    3.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    3.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -2.9435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  1  6  0  0  0
 13 20  1  6  0  0  0
  9 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 15 41  1  1  0  0  0
 14 42  1  1  0  0  0
 10 43  1  1  0  0  0
 36 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00947

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1

> <INCHI_KEY>
VWUXBMIQPBEWFH-WCCTWKNTSA-N

> <FORMULA>
C32H47F5O3S

> <MOLECULAR_WEIGHT>
606.78

> <EXACT_MASS>
606.316607362

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.8795819390535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.57184088

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377686077764185

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.320842869407338

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8840000790382215

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
155.33699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fulvestrant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00947

> <SECONDARY_ACCESSION_NUMBERS>
APRD00654

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fulvestrant

> <SYNONYMS>
(7α,17β)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol; Fulvestrant

> <PRODUCTS>
Act Fulvestrant; Apo-fulvestrant; Faslodex; Fulvestrant; Fulvestrant 68001-510; Fulvestrant Injectable; Fulvestrant Injection; Fulvestrant Mylan; Teva-fulvestrant Injection

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