Mrv1652303262014172D
21 24 0 0 1 0 999 V2000
16.8395 -14.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3083 -13.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8958 -14.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0708 -14.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6583 -13.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0708 -13.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6583 -12.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8333 -12.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4208 -13.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8333 -13.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4208 -14.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5958 -14.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1833 -13.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3582 -13.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5958 -13.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1833 -12.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8958 -13.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4479 -12.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2015 -12.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1153 -13.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7284 -14.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
M END
> <DATABASE_ID>
FDB029220
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@]12CCC3C(CCC4=C3C=CC(=O)C4=O)C1CCC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m0/s1
> <INCHI_KEY>
REMSDZFYMQQJFD-PEDDLLMLSA-N
> <FORMULA>
C18H20O3
> <MOLECULAR_WEIGHT>
284.3496
> <EXACT_MASS>
284.141244506
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
30.993852160789647
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3-diene-5,6,14-trione
> <ALOGPS_LOGP>
2.62
> <JCHEM_LOGP>
3.5799097686666674
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.957534131026907
> <JCHEM_PKA_STRONGEST_BASIC>
-7.4612710862820215
> <JCHEM_POLAR_SURFACE_AREA>
51.21
> <JCHEM_REFRACTIVITY>
80.77919999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3-diene-5,6,14-trione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029220
> <GENERIC_NAME>
Estrone-3,4-quinone
$$$$