894
  Mrv0541 02231215052D          

 25 28  0  0  1  0            999 V2000
    2.3513   -2.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -3.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    3.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -0.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3640    0.1476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0499   -1.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3640   -1.4365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3513    0.9725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6781   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -0.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    0.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -0.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
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  2 19  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  6  0  0  0
  8 13  1  0  0  0  0
  8 16  1  6  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
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 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00894

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
BPEWUONYVDABNZ-DZBHQSCQSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.3921

> <EXACT_MASS>
300.172544634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.222333952233541e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
33.415636812061166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-2H,3H,4H,4aH,4bH,5H,6H,8H,10aH,10bH,11H,12H,12aH-phenanthro[2,1-b]pyran-2,8-dione

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.2313274366666658

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.37444742051099

> <JCHEM_PKA_STRONGEST_BASIC>
-4.998336720346294

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
85.79099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00894

> <SECONDARY_ACCESSION_NUMBERS>
APRD00640

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Testolactone

> <SYNONYMS>
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione; 1-dehydrotestololactone; 1,2-didehydrotestololactone; 13-hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid δ-lactone; D-homo-17a-oxaandrosta-1,4-diene-3,17-dione; delta(1)-testololactone; Testolactona; Testolactone; Testolactonum; Testolattone; Δ1-testololactone

> <PRODUCTS>
Teslac

> <INTERNATIONAL_BRANDS>
Fludestrin

$$$$