Mrv1652309112105232D
24 25 0 0 0 0 999 V2000
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 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
1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 -3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -5.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 -5.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 -6.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 -7.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -8.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 -8.6865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 -8.5040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 -7.5341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 -7.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
4 9 1 0 0 0 0
6 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
10 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
19 24 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0248929
> <DATABASE_NAME>
hmdb
> <SMILES>
COCC1CN(C(=O)O1)C1=CC=C(OCCC(O)C(F)(F)F)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3
> <INCHI_KEY>
IALVDLPLCLFBCF-UHFFFAOYSA-N
> <FORMULA>
C15H18F3NO5
> <MOLECULAR_WEIGHT>
349.306
> <EXACT_MASS>
349.113707173
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
32.58308656460833
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-(methoxymethyl)-3-[4-(4,4,4-trifluoro-3-hydroxybutoxy)phenyl]-1,3-oxazolidin-2-one
> <ALOGPS_LOGP>
1.69
> <JCHEM_LOGP>
1.7626297746666664
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.332053820708797
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5447246362472282
> <JCHEM_POLAR_SURFACE_AREA>
68.23
> <JCHEM_REFRACTIVITY>
77.14640000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.88e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(methoxymethyl)-3-[4-(4,4,4-trifluoro-3-hydroxybutoxy)phenyl]-1,3-oxazolidin-2-one
> <JCHEM_VEBER_RULE>
0
$$$$