Mrv0541 02241208262D
25 28 0 0 0 0 999 V2000
0.4121 -1.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 -2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -3.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 -2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 -1.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -1.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 1.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5570 -0.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9071 3.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 3.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -0.5767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8146 -1.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 -1.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 12 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029332
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=CC2=C1N(C)C1=C(C(O)=CC3=C1C=CC(C)(C)O3)C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO4/c1-20(2)9-8-11-15(25-20)10-13(22)16-18(11)21(3)17-12(19(16)23)6-5-7-14(17)24-4/h5-10,22H,1-4H3
> <INCHI_KEY>
UNXDMEUOZWETRG-UHFFFAOYSA-N
> <FORMULA>
C20H19NO4
> <MOLECULAR_WEIGHT>
337.3692
> <EXACT_MASS>
337.131408101
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
36.07973708827199
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
11-hydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one
> <ALOGPS_LOGP>
3.62
> <JCHEM_LOGP>
4.212341692999999
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.142077793830541
> <JCHEM_PKA_STRONGEST_BASIC>
-4.1693410839769145
> <JCHEM_POLAR_SURFACE_AREA>
59
> <JCHEM_REFRACTIVITY>
96.79590000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.43e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-6-methoxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one
> <JCHEM_VEBER_RULE>
0
$$$$