Mrv2104 10052312052D
21 23 0 0 1 0 999 V2000
1.7756 -2.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 -1.9612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5556 -1.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1210 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 -1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -2.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3410 -1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 -2.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 -3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 0.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -1.2084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2116 -0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 -0.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7945 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 -2.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 -2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
3 2 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 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
6 9 2 0 0 0 0
2 9 1 0 0 0 0
9 10 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
5 12 2 0 0 0 0
3 13 1 6 0 0 0
3 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 1 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
2 21 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331916
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CC(=O)C3=C(C(=O)OC3)[C@]1(C)CCC[C@]2(C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O5/c1-14-4-3-5-15(2,13(18)19)10(14)6-9(16)8-7-20-12(17)11(8)14/h10H,3-7H2,1-2H3,(H,18,19)/t10-,14-,15+/m1/s1
> <INCHI_KEY>
FVJBARSRVBARNU-KMUNFCNLSA-N
> <FORMULA>
C15H18O5
> <MOLECULAR_WEIGHT>
278.304
> <EXACT_MASS>
278.11542368
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
27.922394977826777
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5aR,6S,9aR)-6,9a-dimethyl-1,4-dioxo-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-6-carboxylic acid
> <JCHEM_LOGP>
2.011910971
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.555523296748281
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.122249602410473
> <JCHEM_PKA_STRONGEST_BASIC>
-6.922633258754713
> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002
> <JCHEM_REFRACTIVITY>
69.69250000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(5aR,6S,9aR)-6,9a-dimethyl-1,4-dioxo-3H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-6-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$