LY2
Mrv0541 02231216212D
23 26 0 0 0 0 999 V2000
-1.2242 -0.2431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9386 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2242 0.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 -0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 0.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9386 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 -0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2048 -1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2048 -0.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 0.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 1.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 1.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2048 -2.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
3 7 1 0 0 0 0
4 15 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 14 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 22 1 0 0 0 0
13 23 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 21 2 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0244699
> <DATABASE_NAME>
hmdb
> <SMILES>
O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1
> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
> <INCHI_KEY>
CZQHHVNHHHRRDU-UHFFFAOYSA-N
> <FORMULA>
C19H17NO3
> <MOLECULAR_WEIGHT>
307.3432
> <EXACT_MASS>
307.120843415
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
32.75029925848623
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one
> <ALOGPS_LOGP>
3.46
> <JCHEM_LOGP>
3.4126344570000002
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.946079782442116
> <JCHEM_PKA_STRONGEST_BASIC>
3.471038022470299
> <JCHEM_POLAR_SURFACE_AREA>
38.77
> <JCHEM_REFRACTIVITY>
98.50410000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.27e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(morpholin-4-yl)-8-phenylchromen-4-one
> <JCHEM_VEBER_RULE>
1
$$$$