Mrv1652305152117362D
23 24 0 0 1 0 999 V2000
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 H 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
3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
9 1 1 6 0 0 0
9 6 1 0 0 0 0
10 2 2 0 0 0 0
10 8 1 0 0 0 0
11 4 1 0 0 0 0
11 7 1 0 0 0 0
11 10 1 6 0 0 0
12 7 1 0 0 0 0
12 9 1 0 0 0 0
13 6 1 0 0 0 0
14 13 1 0 0 0 0
15 3 1 6 0 0 0
15 5 1 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
16 8 1 0 0 0 0
13 17 1 1 0 0 0
14 18 1 6 0 0 0
9 19 1 1 0 0 0
11 20 1 1 0 0 0
12 21 1 1 0 0 0
13 22 1 6 0 0 0
14 23 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025906
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)C[C@@]([H])(O)[C@]([H])(O)[C@@]2(C)CC[C@@]([H])(C[C@]12[H])C(=C)CO
> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-9-6-13(17)14(18)15(3)5-4-11(7-12(9)15)10(2)8-16/h9,11-14,16-18H,2,4-8H2,1,3H3/t9-,11+,12-,13-,14+,15+/m1/s1
> <INCHI_KEY>
FCRVYTFWLQYQSF-NPEPDHPWSA-N
> <FORMULA>
C15H26O3
> <MOLECULAR_WEIGHT>
254.37
> <EXACT_MASS>
254.188194697
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
29.270310540731305
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,4R,4aR,6S,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-decahydronaphthalene-1,2-diol
> <ALOGPS_LOGP>
1.02
> <JCHEM_LOGP>
1.3384030423333328
> <ALOGPS_LOGS>
-2.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.160285118888442
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624465236767282
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9745372875868634
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
71.25410000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.03e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,4aR,6S,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-octahydro-1H-naphthalene-1,2-diol
> <JCHEM_VEBER_RULE>
0
$$$$