Mrv1652309112105432D          

 33 37  0  0  0  0            999 V2000
    3.2830   -3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -2.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -0.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    2.9707    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5284    2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574    2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    3.7957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.1785    0.0000 C   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  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 13 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 10 33  1  0  0  0  0
M  CHG  2  25   1  32  -1
M  END
> <DATABASE_ID>
HMDB0249209

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C2=NC=C(CCOC3=CC=[N+]([O-])C4=CC=CC=C34)C=C2C(=O)N(C)C2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16H,3,11,14H2,1-2H3

> <INCHI_KEY>
BEMBRAMZGVDPMH-UHFFFAOYSA-N

> <FORMULA>
C25H23N5O3

> <MOLECULAR_WEIGHT>
441.491

> <EXACT_MASS>
441.180089621

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.5388249535809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethoxy)quinolin-1-ium-1-olate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.6440294223333343

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.363953188584844

> <JCHEM_POLAR_SURFACE_AREA>
85.5

> <JCHEM_REFRACTIVITY>
126.40800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethoxy)quinolin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0249209

> <GENERIC_NAME>
6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-

$$$$