Mrv1533004201506512D
25 30 0 0 0 0 999 V2000
2.7285 3.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2072 2.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0284 2.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3710 3.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1922 3.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6709 2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 2.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9709 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7905 2.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9545 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3284 1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1645 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 1.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4354 2.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
8 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
6 14 1 0 0 0 0
14 15 1 0 0 0 0
3 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
20 24 1 0 0 0 0
24 25 2 0 0 0 0
2 25 1 0 0 0 0
17 25 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0247460
> <DATABASE_NAME>
hmdb
> <SMILES>
O=C1N2CCC3=CC4=C(OCO4)C=C3C2=CC2=CC=C3OCOC3=C12
> <INCHI_IDENTIFIER>
InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2
> <INCHI_KEY>
UCAFJBSQKXVPDX-UHFFFAOYSA-N
> <FORMULA>
C19H13NO5
> <MOLECULAR_WEIGHT>
335.315
> <EXACT_MASS>
335.079372523
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
34.72471358694622
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁶,²⁰]tetracosa-1(24),2,4(8),9,15,20,22-heptaen-14-one
> <ALOGPS_LOGP>
2.28
> <JCHEM_LOGP>
2.132165774
> <ALOGPS_LOGS>
-2.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.41944160058744
> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004
> <JCHEM_REFRACTIVITY>
88.85900000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.40e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁶,²⁰]tetracosa-1(24),2,4(8),9,15,20,22-heptaen-14-one
> <JCHEM_VEBER_RULE>
0
$$$$