Mrv2104 10052312002D
31 33 0 0 1 0 999 V2000
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 N 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
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
2 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 1 0 0 0
14 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 2 0 0 0 0
21 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
17 30 1 0 0 0 0
30 31 2 0 0 0 0
M END
> <DATABASE_ID>
NP0331910
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@](O)(COC1OC(CO)C(O)C(O)C1O)C1=C(OC)C2=CC=CC(OC)=C2NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO10/c1-27-10-5-3-4-8-13(10)20-18(26)12(17(8)28-2)9(22)7-29-19-16(25)15(24)14(23)11(6-21)30-19/h3-5,9,11,14-16,19,21-25H,6-7H2,1-2H3,(H,20,26)/t9-,11?,14?,15?,16?,19?/m0/s1
> <INCHI_KEY>
JXDKVPCDAGIQII-APLYUGOFSA-N
> <FORMULA>
C19H25NO10
> <MOLECULAR_WEIGHT>
427.406
> <EXACT_MASS>
427.147846009
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
41.702904424635776
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(1R)-1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-4,8-dimethoxy-1,2-dihydroquinolin-2-one
> <JCHEM_LOGP>
-2.4876396886666665
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.262384620366811
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.379814530393972
> <JCHEM_PKA_STRONGEST_BASIC>
-1.8875144194784619
> <JCHEM_POLAR_SURFACE_AREA>
167.17
> <JCHEM_REFRACTIVITY>
102.8935
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R)-1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-4,8-dimethoxy-1H-quinolin-2-one
> <JCHEM_VEBER_RULE>
0
$$$$