Mrv1652305261923532D
25 28 0 0 0 0 999 V2000
7.7254 1.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3626 -1.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8116 0.5185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8116 -0.3064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0971 -0.7188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5921 0.7699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0971 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5921 -0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3827 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0734 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1102 -1.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8116 1.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6321 -0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3696 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6255 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2602 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8674 -0.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8538 -2.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 -0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0774 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0759 0.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3827 -0.3064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3762 -1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8988 -1.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 1 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 1 0 0 0
6 10 1 0 0 0 0
6 16 1 6 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
11 14 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 18 1 0 0 0 0
16 21 3 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
5 23 1 0 0 0 0
23 9 1 0 0 0 0
23 13 1 0 0 0 0
23 24 1 6 0 0 0
4 25 1 6 0 0 0
M END
> <DATABASE_ID>
LMDB00366
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
> <INCHI_KEY>
BFPYWIDHMRZLRN-SLHNCBLASA-N
> <FORMULA>
C20H24O2
> <MOLECULAR_WEIGHT>
296.4034
> <EXACT_MASS>
296.177630012
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
34.53354161278887
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol
> <ALOGPS_LOGP>
3.63
> <JCHEM_LOGP>
3.897353088000001
> <ALOGPS_LOGS>
-4.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.594918895355708
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327053739938252
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637824751718564
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
87.3745
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.77e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00366
> <GENERIC_NAME>
17a-Ethynylestradiol
$$$$