Mrv1572004201615532D
21 24 0 0 0 0 999 V2000
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 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
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 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
2.1434 -0.4125 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
2.8579 2.4750 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
3.5724 1.2375 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
2.1434 1.2375 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
2.1434 2.0625 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
3.5724 -0.4125 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
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 2 0 0 0 0
7 3 1 0 0 0 0
9 8 2 0 0 0 0
10 4 2 0 0 0 0
11 8 1 0 0 0 0
11 10 1 0 0 0 0
12 5 2 0 0 0 0
12 10 1 0 0 0 0
13 6 1 0 0 0 0
14 7 2 0 0 0 0
15 9 1 0 0 0 0
15 13 2 0 0 0 0
16 11 2 0 0 0 0
16 13 1 0 0 0 0
16 14 1 0 0 0 0
17 12 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 17 2 0 0 0 0
20 18 2 0 0 0 0
21 18 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0245947
> <DATABASE_NAME>
hmdb
> <SMILES>
O=C1C2=CC=CC=C2C2=C3C1=CC=CC3=C(C=C2)N(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H
> <INCHI_KEY>
QAJOWHGESRCVLY-UHFFFAOYSA-N
> <FORMULA>
C17H9NO3
> <MOLECULAR_WEIGHT>
275.263
> <EXACT_MASS>
275.058243154
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
27.62451089215091
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
14-nitrotetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
> <ALOGPS_LOGP>
4.01
> <JCHEM_LOGP>
4.036039345333333
> <ALOGPS_LOGS>
-5.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.550849735538881
> <JCHEM_POLAR_SURFACE_AREA>
62.89
> <JCHEM_REFRACTIVITY>
79.48659999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.73e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-nitrobenzanthrone
> <JCHEM_VEBER_RULE>
0
$$$$