Mrv1652308021601242D
26 29 0 0 1 0 999 V2000
2.1794 0.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 2.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 2.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4468 2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4756 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2877 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 0.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7271 1.9903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5392 1.8451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1953 1.3596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9608 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8195 1.0691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6168 1.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8683 0.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 0.3886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2589 2.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0074 1.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 2.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
9 2 1 0 0 0 0
10 8 1 0 0 0 0
12 4 1 0 0 0 0
12 5 1 0 0 0 0
13 6 1 0 0 0 0
14 3 1 0 0 0 0
14 13 1 0 0 0 0
15 8 1 0 0 0 0
15 13 1 0 0 0 0
16 7 1 0 0 0 0
17 16 1 0 0 0 0
18 1 1 6 0 0 0
18 9 1 0 0 0 0
18 10 1 0 0 0 0
18 14 1 0 0 0 0
19 11 1 6 0 0 0
19 12 1 0 0 0 0
19 15 1 0 0 0 0
19 17 1 0 0 0 0
20 11 1 0 0 0 0
21 16 2 0 0 0 0
22 17 2 0 0 0 0
23 12 1 0 0 0 0
13 24 1 6 0 0 0
14 25 1 1 0 0 0
15 26 1 1 0 0 0
M END
> <DATABASE_ID>
LMDB00945
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])C=CC(=O)C(=O)[C@]12CO
> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-9-2-3-14(18)13-6-4-12-5-7-16(21)17(22)19(12,11-20)15(13)8-10-18/h5,7,12-15,20H,2-4,6,8-11H2,1H3/t12?,13-,14-,15-,18-,19-/m0/s1
> <INCHI_KEY>
MMFXYRUVLDPUFI-YQQVEUKQSA-N
> <FORMULA>
C19H26O3
> <MOLECULAR_WEIGHT>
302.414
> <EXACT_MASS>
302.188194697
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
33.93247970411764
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S,10S,11S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-ene-3,4-dione
> <ALOGPS_LOGP>
2.99
> <JCHEM_LOGP>
3.7157063993333344
> <ALOGPS_LOGS>
-4.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.20761425118103
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.766789519582296
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8382416686548417
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
85.75239999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.03e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10S,11S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-ene-3,4-dione
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00945
> <GENERIC_NAME>
19-Hydroxyandrostendione
$$$$