Mrv2104 01142306562D
30 33 0 0 1 0 999 V2000
-1.4289 0.8250 0.0000 O 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
-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
-2.1434 -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
-1.4289 -2.4750 0.0000 C 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 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 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 -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 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 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 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 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
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 -1.9912 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
2 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
20 19 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 0 0 0 0
17 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
14 27 1 0 0 0 0
27 28 2 0 0 0 0
11 29 1 0 0 0 0
9 29 1 0 0 0 0
29 30 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332928
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C1=C(O)C2=CC=CC=C2N(C)C1=O)C1=C(O)C2=CO[C@H](C)[C@@H](C)C2=C(C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO5/c1-11-14(4)30-10-16-18(11)13(3)21(26)19(23(16)28)12(2)20-22(27)15-8-6-7-9-17(15)25(5)24(20)29/h6-12,14,27-28H,1-5H3/t11-,12?,14-/m1/s1
> <INCHI_KEY>
SMRKVLIALREAKH-YXHCSQSYSA-N
> <FORMULA>
C24H25NO5
> <MOLECULAR_WEIGHT>
407.466
> <EXACT_MASS>
407.173272909
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
43.494116607623994
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-hydroxy-3-{1-[(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-2-benzopyran-7-yl]ethyl}-1-methyl-1,2-dihydroquinolin-2-one
> <JCHEM_LOGP>
2.0991962963333326
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.239762332639721
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1527033641708675
> <JCHEM_PKA_STRONGEST_BASIC>
-0.7081021296867998
> <JCHEM_POLAR_SURFACE_AREA>
87.07
> <JCHEM_REFRACTIVITY>
116.32619999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-{1-[(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-3,4-dihydro-2-benzopyran-7-yl]ethyl}-1-methylquinolin-2-one
> <JCHEM_VEBER_RULE>
0
$$$$