Mrv1652305152106152D
23 24 0 0 1 0 999 V2000
4.2135 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.9354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 2.3479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 2.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 2.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 1.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
8 1 1 0 0 0 0
9 4 1 0 0 0 0
9 6 1 0 0 0 0
10 5 1 0 0 0 0
11 7 1 0 0 0 0
11 10 2 0 0 0 0
12 6 1 0 0 0 0
13 8 1 0 0 0 0
13 10 1 0 0 0 0
14 9 2 0 0 0 0
14 11 1 0 0 0 0
15 2 1 0 0 0 0
15 3 1 0 0 0 0
15 12 1 0 0 0 0
16 7 1 0 0 0 0
8 17 1 1 0 0 0
13 18 1 1 0 0 0
19 15 1 0 0 0 0
20 12 1 0 0 0 0
20 14 1 0 0 0 0
8 21 1 1 0 0 0
22 12 1 0 0 0 0
13 23 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0012804
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(O)[C@@]([H])(O)C1=C(CO)C2=C(CC([H])(O2)C(C)(C)O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-8(17)13(18)10-5-4-9-6-12(15(2,3)19)20-14(9)11(10)7-16/h4-5,8,12-13,16-19H,6-7H2,1-3H3/t8-,12?,13+/m0/s1
> <INCHI_KEY>
JOHWLVUKAYKVGY-XTWJBHNRSA-N
> <FORMULA>
C15H22O5
> <MOLECULAR_WEIGHT>
282.336
> <EXACT_MASS>
282.146723808
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
30.377787946629514
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S)-1-[7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]propane-1,2-diol
> <ALOGPS_LOGP>
0.24
> <JCHEM_LOGP>
0.17382035566666637
> <ALOGPS_LOGS>
-2.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.16830518375528
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28480926247724
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9685209748101986
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
74.8634
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.14e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-1-[7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-6-yl]propane-1,2-diol
> <JCHEM_VEBER_RULE>
0
$$$$