Mrv1652305152101432D
32 33 0 0 1 0 999 V2000
0.0000 0.0000 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
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 1.8695 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
2.1434 -0.4125 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
1.8953 2.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 3.2767 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
0.7145 1.2375 0.0000 C 0 0 2 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
2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 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
1.6131 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 1 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
2.1434 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5525 3.1335 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
1.0197 2.4426 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
2.7077 2.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 4.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 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
3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 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
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
7 6 2 0 0 0 0
9 8 2 0 0 0 0
11 2 1 1 0 0 0
11 5 1 0 0 0 0
12 3 1 6 0 0 0
12 10 1 0 0 0 0
13 6 1 0 0 0 0
14 7 1 0 0 0 0
14 11 1 6 0 0 0
15 10 1 0 0 0 0
16 8 1 0 0 0 0
17 12 1 0 0 0 0
17 13 1 0 0 0 0
18 13 1 0 0 0 0
18 15 1 0 0 0 0
19 4 1 1 0 0 0
19 14 1 0 0 0 0
19 16 1 6 0 0 0
19 17 1 0 0 0 0
20 9 1 0 0 0 0
15 21 1 1 0 0 0
22 16 2 0 0 0 0
18 23 1 1 0 0 0
24 8 1 0 0 0 0
25 9 1 0 0 0 0
11 26 1 6 0 0 0
12 27 1 1 0 0 0
13 28 1 1 0 0 0
14 29 1 1 0 0 0
15 30 1 6 0 0 0
17 31 1 6 0 0 0
18 32 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0006596
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(O)=C(/[H])C(=O)[C@@]1(C)[C@]([H])(C=C[C@@]2([H])[C@]([H])(O)[C@]([H])(O)C[C@@]([H])(C)[C@]12[H])[C@]([H])(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C19H30O4/c1-5-11(2)14-7-6-13-17(12(3)10-15(21)18(13)23)19(14,4)16(22)8-9-20/h6-9,11-15,17-18,20-21,23H,5,10H2,1-4H3/b9-8-/t11-,12-,13-,14-,15-,17+,18+,19-/m1/s1
> <INCHI_KEY>
RQTOOVRGXPIEGF-UTWZGQCGSA-N
> <FORMULA>
C19H30O4
> <MOLECULAR_WEIGHT>
322.445
> <EXACT_MASS>
322.214409446
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
35.744645918584794
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z)-1-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-hydroxyprop-2-en-1-one
> <ALOGPS_LOGP>
2.22
> <JCHEM_LOGP>
2.945731042333334
> <ALOGPS_LOGS>
-2.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.715503547285792
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.06492773811134
> <JCHEM_PKA_STRONGEST_BASIC>
-3.156687083877139
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
91.93879999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-1-[(1S,2S,4aR,5S,6R,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one
> <JCHEM_VEBER_RULE>
0
$$$$