Mrv0541 05061307312D
21 24 0 0 0 0 999 V2000
-0.4867 3.2441 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
0.1682 1.9741 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
4.2075 3.5350 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
4.2891 2.1084 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
0.9014 2.3522 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
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
-1.2591 2.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7418 1.4187 0.0000 O 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
1.6731 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
2 1 2 0 0 0 0
6 1 1 0 0 0 0
6 3 2 0 0 0 0
7 2 1 0 0 0 0
8 4 1 0 0 0 0
9 4 2 0 0 0 0
10 5 2 0 0 0 0
10 9 1 0 0 0 0
11 3 1 0 0 0 0
11 7 2 0 0 0 0
12 5 1 0 0 0 0
12 8 2 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
14 13 2 0 0 0 0
15 13 1 0 0 0 0
16 6 1 0 0 0 0
17 9 1 0 0 0 0
18 10 1 0 0 0 0
19 15 2 0 0 0 0
20 11 1 0 0 0 0
20 14 1 0 0 0 0
21 12 1 0 0 0 0
21 15 1 0 0 0 0
M END
> <DATABASE_ID>
NP0047827
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C(O)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C15H8O6/c16-6-1-2-7-11(3-6)20-14-8-4-9(17)10(18)5-12(8)21-15(19)13(7)14/h1-5,16-18H
> <INCHI_KEY>
CJPXZAMCIOOMNF-UHFFFAOYSA-N
> <FORMULA>
C15H8O6
> <MOLECULAR_WEIGHT>
284.2204
> <EXACT_MASS>
284.032087988
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
27.388073617054577
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,5,14-trihydroxy-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>
2.68
> <JCHEM_LOGP>
2.0937560006666662
> <ALOGPS_LOGS>
-2.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.111782818630248
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.216304423819977
> <JCHEM_PKA_STRONGEST_BASIC>
-4.351480868608245
> <JCHEM_POLAR_SURFACE_AREA>
100.13
> <JCHEM_REFRACTIVITY>
71.60040000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.94e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5,14-trihydroxy-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
$$$$