Mrv1533004231522332D
21 22 0 0 0 0 999 V2000
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 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
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 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
2.8579 0.0000 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
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 O 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
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 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
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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
4 3 1 4 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 2 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
11 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
10 20 1 0 0 0 0
20 21 1 0 0 0 0
6 21 1 0 0 0 0
M END
> <DATABASE_ID>
NP0271009
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCC=CC1CC(=O)C2=C(CC(O)=O)C=C(O)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C16H18O5/c1-2-3-4-5-12-9-13(18)16-10(7-15(19)20)6-11(17)8-14(16)21-12/h4-6,8,12,17H,2-3,7,9H2,1H3,(H,19,20)
> <INCHI_KEY>
ARPNPDSBSVFTDI-UHFFFAOYSA-N
> <FORMULA>
C16H18O5
> <MOLECULAR_WEIGHT>
290.315
> <EXACT_MASS>
290.11542368
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
30.60706237006331
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[7-hydroxy-4-oxo-2-(pent-1-en-1-yl)-3,4-dihydro-2H-1-benzopyran-5-yl]acetic acid
> <ALOGPS_LOGP>
3.37
> <JCHEM_LOGP>
2.712536013666666
> <ALOGPS_LOGS>
-2.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.747266192976016
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4646857963597597
> <JCHEM_PKA_STRONGEST_BASIC>
-4.938699348780573
> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001
> <JCHEM_REFRACTIVITY>
78.0612
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.00e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[7-hydroxy-4-oxo-2-(pent-1-en-1-yl)-2,3-dihydro-1-benzopyran-5-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$