Mrv1652305152102162D
20 21 0 0 1 0 999 V2000
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
9 1 1 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
10 8 1 0 0 0 0
11 6 1 1 0 0 0
11 8 1 0 0 0 0
12 7 2 0 0 0 0
13 10 2 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
9 15 1 1 0 0 0
16 12 1 0 0 0 0
17 14 2 0 0 0 0
18 11 1 0 0 0 0
18 14 1 0 0 0 0
9 19 1 1 0 0 0
11 20 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0006917
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(O)CCC[C@]1([H])CC2=C(C(O)=CC=C2)C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C14H18O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,9,11,15-16H,2,4,6,8H2,1H3/t9-,11+/m0/s1
> <INCHI_KEY>
JDIGWVAMJGGRBY-GXSJLCMTSA-N
> <FORMULA>
C14H18O4
> <MOLECULAR_WEIGHT>
250.294
> <EXACT_MASS>
250.12050906
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
26.82154271013281
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3R)-8-hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydro-1H-2-benzopyran-1-one
> <ALOGPS_LOGP>
2.27
> <JCHEM_LOGP>
2.9711771223333336
> <ALOGPS_LOGS>
-2.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.683005039958093
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.65230581896309
> <JCHEM_PKA_STRONGEST_BASIC>
-1.625251784906995
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
67.8661
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.95e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-8-hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydro-2-benzopyran-1-one
> <JCHEM_VEBER_RULE>
0
$$$$