Mrv0541 05061307072D
29 33 0 0 0 0 999 V2000
4.2135 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8531 6.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 6.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 3.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8110 4.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5560 4.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1970 4.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 5.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3720 4.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 5.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 5.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 5.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 3.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
7 6 1 0 0 0 0
10 6 1 0 0 0 0
10 8 2 0 0 0 0
11 4 1 0 0 0 0
12 5 1 0 0 0 0
13 8 1 0 0 0 0
14 10 1 0 0 0 0
15 11 2 0 0 0 0
16 14 1 0 0 0 0
17 14 2 0 0 0 0
18 11 1 0 0 0 0
18 16 1 0 0 0 0
19 12 2 0 0 0 0
19 15 1 0 0 0 0
20 13 2 0 0 0 0
20 17 1 0 0 0 0
21 15 1 0 0 0 0
22 1 1 0 0 0 0
22 7 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 21 2 0 0 0 0
25 2 1 0 0 0 0
25 12 1 0 0 0 0
26 3 1 0 0 0 0
26 19 1 0 0 0 0
27 9 1 0 0 0 0
27 13 1 0 0 0 0
28 9 1 0 0 0 0
28 20 1 0 0 0 0
29 18 1 0 0 0 0
29 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0033440
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C(OC)C2=C(C=C1)C(OC2=O)C1N(C)CCC2=CC3=C(OCO3)C(O)=C12
> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3
> <INCHI_KEY>
LMGZCSKYOKDBES-UHFFFAOYSA-N
> <FORMULA>
C21H21NO7
> <MOLECULAR_WEIGHT>
399.3939
> <EXACT_MASS>
399.131802031
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
40.42077328466052
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-{4-hydroxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one
> <ALOGPS_LOGP>
1.98
> <JCHEM_LOGP>
1.4224625602198373
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.92040089667858
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.096837267099675
> <JCHEM_PKA_STRONGEST_BASIC>
10.314408636530214
> <JCHEM_POLAR_SURFACE_AREA>
86.69000000000001
> <JCHEM_REFRACTIVITY>
102.59379999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.63e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{4-hydroxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,7-dimethoxy-3H-2-benzofuran-1-one
> <JCHEM_VEBER_RULE>
0
$$$$