Mrv1652310301918522D          

 23 26  0  0  0  0            999 V2000
10001.446810001.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1679 9998.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0195 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.731110000.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4468 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0192 9999.7809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0192 9998.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7337 9998.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7337 9999.3684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.732510001.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.018010000.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5939 9999.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8795 9999.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8795 9998.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5939 9998.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3084 9998.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3084 9999.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.231610000.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447010000.6136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4470 9999.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2316 9999.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.716510000.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.486510001.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  6  3  1  6  0  0  0
  9  4  1  1  0  0  0
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 14  2  1  0  0  0  0
  6 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20  5  1  6  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB012798

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

> <INCHI_KEY>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

> <FORMULA>
C18H22O2

> <MOLECULAR_WEIGHT>
270.3661

> <EXACT_MASS>
270.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.24404121393373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.309029034000001

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957534565528498

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.32695754200012

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448299376893847

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.0824

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012798

> <GENERIC_NAME>
Estrone

$$$$