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
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
14 2 1 0 0 0 0
6 17 1 0 0 0 0
16 7 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
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>
MMDBc0047903
> <DATABASE_NAME>
MIME
> <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
$$$$