Mrv0541 04191212152D          

 43 46  0  0  1  0            999 V2000
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    6.2232  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3666  -11.8238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3666  -13.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0811  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811  -10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666  -10.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -11.8238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7956  -10.9988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5802  -10.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5802  -12.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0651  -11.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087  -13.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666  -12.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -12.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2245  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6534  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3679  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0824  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7969  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5113  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2258  -13.0613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2258  -12.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9403  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6547  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3692  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0837  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7982  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6712  -12.3469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4962  -12.3469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5126  -13.0613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7982  -14.2988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3815  -14.0572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7937   -9.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -10.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  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
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  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
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  3 18  1  0  0  0  0
  7 19  1  6  0  0  0
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M  END
> <DATABASE_ID>
T3D4757

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12

> <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-LQKBAPIOSA-N

> <FORMULA>
C32H47F5O3S

> <MOLECULAR_WEIGHT>
606.771

> <EXACT_MASS>
606.316607085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
65.63515097400807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,11S,14S,15S)-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,14-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>
-0.8839987606223197

> <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>
faslodex(ici 182,780)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4757

> <NAME>
Fulvestrant

> <CAS>
129453-61-8

> <SYNONYMS>
Faslodex; ICI 182,780

> <TYPES>
Organic Compound; Organofluoride; Drug; Antineoplastic Agent; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Estrogen Antagonist

$$$$