Mrv1652306172221342D
23 25 0 0 1 0 999 V2000
5.0013 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
5.0013 2.0625 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
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 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
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 1 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
4.2868 3.3000 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
2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
11 9 1 0 0 0 0
12 8 1 0 0 0 0
12 10 2 0 0 0 0
7 13 1 6 0 0 0
8 14 1 6 0 0 0
15 9 2 0 0 0 0
15 12 1 0 0 0 0
16 10 1 0 0 0 0
16 11 1 0 0 0 0
17 13 2 0 0 0 0
18 13 1 0 0 0 0
19 14 2 0 0 0 0
20 14 1 0 0 0 0
7 21 1 1 0 0 0
8 22 1 1 0 0 0
11 23 1 6 0 0 0
M CHG 2 18 -1 20 -1
M END
> <DATABASE_ID>
MMDBc0054773
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C=CCC2=C1N=C1CC=C[C@@]([H])(C([O-])=O)[C@]1([H])N2)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/p-2/t7-,8-,11+/m1/s1
> <INCHI_KEY>
MUDZFKKAMBPIJZ-XLDPMVHQSA-L
> <FORMULA>
C14H12N2O4
> <MOLECULAR_WEIGHT>
272.261
> <EXACT_MASS>
272.080804034
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
26.203726345684068
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate
> <JCHEM_LOGP>
-1.9270295928606287
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.19781353274292
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4717545837474937
> <JCHEM_PKA_STRONGEST_BASIC>
5.489389380596236
> <JCHEM_POLAR_SURFACE_AREA>
104.65
> <JCHEM_REFRACTIVITY>
95.49730000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$