Mrv1533004231523042D
20 22 0 0 0 0 999 V2000
0.7145 -0.4125 0.0000 O 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
1.3819 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4675 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 -3.0882 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 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
9 14 1 0 0 0 0
6 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 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
15 20 1 0 0 0 0
M END
> <DATABASE_ID>
NP0235251
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O=C1OC(=O)C(=C1CC1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H12O3/c18-16-14(11-12-7-3-1-4-8-12)15(17(19)20-16)13-9-5-2-6-10-13/h1-10H,11H2
> <INCHI_KEY>
NOZUSIWFMDESNF-UHFFFAOYSA-N
> <FORMULA>
C17H12O3
> <MOLECULAR_WEIGHT>
264.28
> <EXACT_MASS>
264.078644246
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
26.976041459013675
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-benzyl-4-phenyl-2,5-dihydrofuran-2,5-dione
> <ALOGPS_LOGP>
3.44
> <JCHEM_LOGP>
4.201935268000001
> <ALOGPS_LOGS>
-4.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.901108355776661
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
74.90680000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.88e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-4-phenylfuran-2,5-dione
> <JCHEM_VEBER_RULE>
0
$$$$