Mrv0541 05061307132D
21 24 0 0 0 0 999 V2000
-1.9532 2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2891 2.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4867 3.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4655 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 3.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2075 3.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6601 2.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5259 2.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 3.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0128 2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3838 3.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 2.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 3.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1892 2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1075 4.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4838 2.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 4.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 2.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 2.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 4.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 2 2 0 0 0 0
5 3 2 0 0 0 0
8 2 1 0 0 0 0
8 6 2 0 0 0 0
9 3 1 0 0 0 0
9 7 2 0 0 0 0
10 5 1 0 0 0 0
11 4 1 0 0 0 0
12 6 1 0 0 0 0
12 11 2 0 0 0 0
13 7 1 0 0 0 0
13 10 2 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
15 14 2 0 0 0 0
16 14 1 0 0 0 0
17 8 1 0 0 0 0
18 16 2 0 0 0 0
19 1 1 0 0 0 0
19 9 1 0 0 0 0
20 13 1 0 0 0 0
20 15 1 0 0 0 0
21 12 1 0 0 0 0
21 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011665
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3
> <INCHI_KEY>
HHEZPZWGHDOWCQ-UHFFFAOYSA-N
> <FORMULA>
C16H10O5
> <MOLECULAR_WEIGHT>
282.2476
> <EXACT_MASS>
282.05282343
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
28.55305851630776
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one
> <ALOGPS_LOGP>
2.85
> <JCHEM_LOGP>
2.543215378333333
> <ALOGPS_LOGS>
-3.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.115222554291015
> <JCHEM_PKA_STRONGEST_BASIC>
-4.223027562816092
> <JCHEM_POLAR_SURFACE_AREA>
68.9
> <JCHEM_REFRACTIVITY>
74.1018
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.07e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011665
> <GENERIC_NAME>
9-O-Methylcoumestrol
$$$$