Mrv0541 05061307052D
25 29 0 0 0 0 999 V2000
1.4289 -1.6500 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
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2708 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 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
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 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
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 O 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
5.7859 0.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7859 2.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
9 3 1 0 0 0 0
9 5 2 0 0 0 0
10 6 2 0 0 0 0
11 7 2 0 0 0 0
11 10 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
13 12 2 0 0 0 0
14 5 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
16 15 2 0 0 0 0
17 15 1 0 0 0 0
18 11 1 0 0 0 0
18 17 1 0 0 0 0
19 14 2 0 0 0 0
19 16 1 0 0 0 0
20 4 1 0 0 0 0
20 17 2 0 0 0 0
21 18 2 0 0 0 0
22 1 1 0 0 0 0
22 14 1 0 0 0 0
23 2 1 0 0 0 0
23 19 1 0 0 0 0
24 8 1 0 0 0 0
24 12 1 0 0 0 0
25 8 1 0 0 0 0
25 13 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011395
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC)C2=C3C(C=CN=C3C(=O)C3=CC4=C(OCO4)C=C23)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C19H13NO5/c1-22-14-5-9-3-4-20-17-15(9)16(19(14)23-2)10-6-12-13(25-8-24-12)7-11(10)18(17)21/h3-7H,8H2,1-2H3
> <INCHI_KEY>
NFDVJYPMLVMXRR-UHFFFAOYSA-N
> <FORMULA>
C19H13NO5
> <MOLECULAR_WEIGHT>
335.3102
> <EXACT_MASS>
335.079372531
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
33.91308050073911
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
> <ALOGPS_LOGP>
2.61
> <JCHEM_LOGP>
2.572123991
> <ALOGPS_LOGS>
-3.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
3.6629951364285596
> <JCHEM_POLAR_SURFACE_AREA>
66.88000000000001
> <JCHEM_REFRACTIVITY>
88.32629999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.95e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011395
> <GENERIC_NAME>
Oxonantenine
$$$$