Mrv1652305152106272D
27 28 0 0 0 0 999 V2000
0.9445 3.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3734 4.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 4.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4131 8.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 4.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6590 3.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0879 3.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0704 7.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8222 6.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5741 5.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1973 6.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3734 3.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 3.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8828 7.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2919 5.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5401 7.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4795 5.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0438 4.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 5.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 3.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2313 4.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1650 6.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3260 3.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1367 5.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 2.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 7.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2313 3.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
12 2 1 0 0 0 0
12 6 1 0 0 0 0
12 7 1 0 0 0 0
13 3 1 0 0 0 0
13 7 1 0 0 0 0
14 4 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
15 10 2 0 0 0 0
16 8 1 0 0 0 0
16 9 2 0 0 0 0
17 11 2 0 0 0 0
17 15 1 0 0 0 0
18 10 1 0 0 0 0
19 17 1 0 0 0 0
20 13 1 0 0 0 0
21 5 1 0 0 0 0
21 18 1 0 0 0 0
21 19 1 0 0 0 0
22 14 1 0 0 0 0
23 18 2 0 0 0 0
24 19 2 0 0 0 0
25 20 2 0 0 0 0
26 11 1 0 0 0 0
26 16 1 0 0 0 0
27 20 1 0 0 0 0
27 21 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0013074
> <DATABASE_NAME>
MIME
> <SMILES>
CCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(CC(C)O)OC=C2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3
> <INCHI_KEY>
BIATXOJBBJSKDT-UHFFFAOYSA-N
> <FORMULA>
C21H28O6
> <MOLECULAR_WEIGHT>
376.449
> <EXACT_MASS>
376.188588622
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
40.58902859801905
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(2-hydroxypropyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl 2,4-dimethylhexanoate
> <ALOGPS_LOGP>
3.09
> <JCHEM_LOGP>
3.099208620333333
> <ALOGPS_LOGS>
-4.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.524877627120247
> <JCHEM_PKA_STRONGEST_BASIC>
-2.569218525897603
> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002
> <JCHEM_REFRACTIVITY>
103.18719999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.91e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl 2,4-dimethylhexanoate
> <JCHEM_VEBER_RULE>
0
$$$$