Mrv1652306172221332D
28 30 0 0 1 0 999 V2000
5.0013 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7171 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 6.6000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
9 6 2 0 0 0 0
9 7 1 0 0 0 0
10 6 1 0 0 0 0
11 8 2 0 0 0 0
12 5 1 0 0 0 0
13 7 2 0 0 0 0
14 8 1 0 0 0 0
15 10 2 0 0 0 0
15 13 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
17 14 2 0 0 0 0
18 10 1 0 0 0 0
18 11 1 0 0 0 0
19 15 1 0 0 0 0
19 16 1 0 0 0 0
20 16 2 0 0 0 0
20 17 1 0 0 0 0
21 9 1 0 0 0 0
12 22 1 6 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 18 2 0 0 0 0
26 19 2 0 0 0 0
27 20 1 0 0 0 0
12 28 1 6 0 0 0
M CHG 1 21 -1
M END
> <DATABASE_ID>
MMDBc0054750
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(CCCCC)C1=C(O)C=C2C(=O)C3=C(C(O)=CC([O-])=C3)C(=O)C2=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/p-1/t12-/m0/s1
> <INCHI_KEY>
WGPOPPKSQRZUTP-LBPRGKRZSA-M
> <FORMULA>
C20H19O7
> <MOLECULAR_WEIGHT>
371.366
> <EXACT_MASS>
371.113626532
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
37.619122944519304
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,5,7-trihydroxy-6-[(1S)-1-hydroxyhexyl]-9,10-dioxo-9,10-dihydroanthracen-2-olate
> <JCHEM_LOGP>
4.509898435333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.853908557064732
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181281724284997
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3252922705913344
> <JCHEM_POLAR_SURFACE_AREA>
138.11999999999998
> <JCHEM_REFRACTIVITY>
109.18659999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
4,5,7-trihydroxy-6-[(1S)-1-hydroxyhexyl]-9,10-dioxoanthracen-2-olate
> <JCHEM_VEBER_RULE>
0
$$$$