Mrv0541 02241221202D
30 34 0 0 0 0 999 V2000
-0.9836 1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1598 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 -1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1598 -1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9836 -0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9836 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7682 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2531 -0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7682 -0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3068 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3068 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4502 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1647 0.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1647 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9493 -0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4342 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9493 0.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4502 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -0.4714 0.0000 C 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
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
4 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
3 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
12 16 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 2 0 0 0 0
22 30 1 0 0 0 0
17 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005493
> <DATABASE_NAME>
foodb
> <SMILES>
O=C1OC2=CC3=C(C=CO3)C=C2C=C1.COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4.C11H6O3/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9;12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h2-6H,1H3;1-6H
> <INCHI_KEY>
IAMQACMBFNNMJC-UHFFFAOYSA-N
> <FORMULA>
C23H14O7
> <MOLECULAR_WEIGHT>
402.3531
> <EXACT_MASS>
402.073952802
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
20.876876043341447
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-methoxy-7H-furo[3,2-g]chromen-7-one; 7H-furo[3,2-g]chromen-7-one
> <JCHEM_LOGP>
1.7848117503333332
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.812351127952312
> <JCHEM_POLAR_SURFACE_AREA>
48.67
> <JCHEM_REFRACTIVITY>
56.852900000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
bergapten; psoralen
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005493
> <GENERIC_NAME>
Psoberan
$$$$