Mrv1652309112109142D
25 27 0 0 0 0 999 V2000
-0.7145 -2.8875 0.0000 C 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
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -5.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -6.2195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -6.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8974 -6.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 -5.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -6.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7179 -6.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 -7.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 -8.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -8.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5619 -7.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 -8.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 -9.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -10.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3220 -10.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 -10.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -11.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6509 -11.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 -11.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 -12.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9798 -13.2389 0.0000 N 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 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
18 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 3 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250256
> <DATABASE_NAME>
hmdb
> <SMILES>
COCC1CN(C(=O)O1)C1=CC=C(OCC2=CC=CC(=C2)C#N)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3
> <INCHI_KEY>
MVVJINIUPYKZHR-UHFFFAOYSA-N
> <FORMULA>
C19H18N2O4
> <MOLECULAR_WEIGHT>
338.363
> <EXACT_MASS>
338.126657068
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
36.4630474084911
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-({4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy}methyl)benzonitrile
> <ALOGPS_LOGP>
2.28
> <JCHEM_LOGP>
2.958478046333333
> <ALOGPS_LOGS>
-4.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5504869030587871
> <JCHEM_POLAR_SURFACE_AREA>
71.78999999999999
> <JCHEM_REFRACTIVITY>
91.20260000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.34e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cimoxatone
> <JCHEM_VEBER_RULE>
0
$$$$