Mrv1652309112102172D
21 22 0 0 0 0 999 V2000
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 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
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 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
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 4 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
7 16 1 0 0 0 0
16 17 2 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
16 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0247285
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCCCC=C(C1=CC=CC=C1)C1=CC=NC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO2/c20-18(21)10-6-2-5-9-17(15-7-3-1-4-8-15)16-11-13-19-14-12-16/h1,3-4,7-9,11-14H,2,5-6,10H2,(H,20,21)
> <INCHI_KEY>
LTONXWVJNJCULL-UHFFFAOYSA-N
> <FORMULA>
C18H19NO2
> <MOLECULAR_WEIGHT>
281.355
> <EXACT_MASS>
281.141578856
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
31.3855295596885
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-phenyl-7-(pyridin-4-yl)hept-6-enoic acid
> <ALOGPS_LOGP>
3.75
> <JCHEM_LOGP>
2.769970296494841
> <ALOGPS_LOGS>
-4.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.133304785184995
> <JCHEM_PKA_STRONGEST_BASIC>
5.084497942561945
> <JCHEM_POLAR_SURFACE_AREA>
50.19
> <JCHEM_REFRACTIVITY>
92.88299999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-phenyl-7-(pyridin-4-yl)hept-6-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$