Mrv0541 05061311232D
22 24 0 0 0 0 999 V2000
0.4699 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 -5.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -4.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2954 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6053 -5.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3753 -4.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 3 1 0 0 0 0
7 5 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
12 1 2 0 0 0 0
12 11 1 0 0 0 0
13 2 1 0 0 0 0
13 10 2 0 0 0 0
14 6 2 0 0 0 0
14 10 1 0 0 0 0
15 7 1 0 0 0 0
16 11 1 0 0 0 0
16 15 2 0 0 0 0
17 12 1 0 0 0 0
17 15 1 0 0 0 0
18 13 1 0 0 0 0
19 8 1 0 0 0 0
19 9 1 0 0 0 0
19 16 1 0 0 0 0
20 17 2 0 0 0 0
21 18 2 0 0 0 0
22 14 1 0 0 0 0
22 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039767
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=C\C(OC1=O)=C/CCCN1CCCC2=C1CC(=C)C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/c1-12-11-16-15(17(12)20)7-5-9-19(16)8-4-3-6-14-10-13(2)18(21)22-14/h6,10H,1,3-5,7-9,11H2,2H3/b14-6+
> <INCHI_KEY>
SIAHQINCBBSLKV-MKMNVTDBSA-N
> <FORMULA>
C18H21NO3
> <MOLECULAR_WEIGHT>
299.3642
> <EXACT_MASS>
299.152143543
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
33.694191505245485
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-{4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}-6-methylidene-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-5-one
> <ALOGPS_LOGP>
2.80
> <JCHEM_LOGP>
2.7210787476666676
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
7.6214563658289425
> <JCHEM_POLAR_SURFACE_AREA>
46.61
> <JCHEM_REFRACTIVITY>
89.02729999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.85e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(2E)-4-methyl-5-oxofuran-2-ylidene]butyl}-6-methylidene-2H,3H,4H,7H-cyclopenta[b]pyridin-5-one
> <JCHEM_VEBER_RULE>
0
$$$$