13891338
  -OEChem-05032421432D

 34 36  0     0  0  0  0  0  0999 V2000
    4.2690   -1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -0.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030    0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1311   -0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    1.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    1.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -2.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -2.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630   -2.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4391   -0.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6693    0.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8232    0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13891338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAAsWIAAAAAAAACB4AAAHgAQAAAADAyBngIyiJJIFACoA6TyTASCgCAnAiAImCGwbNgKZvrA9bmVMYhkwAHY6ceZyeCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-(7-amino-5,8-dioxo-2-quinolyl)pyridine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-(7-amino-5,8-dioxo-2-quinolinyl)-2-pyridinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-(7-amino-5,8-dioxoquinolin-2-yl)pyridine-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 6-(7-amino-5,8-dioxoquinolin-2-yl)pyridine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-[7-azanyl-5,8-bis(oxidanylidene)quinolin-2-yl]pyridine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(7-amino-5,8-diketo-2-quinolyl)picolinic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11N3O4/c1-23-16(22)12-4-2-3-10(18-12)11-6-5-8-13(20)7-9(17)15(21)14(8)19-11/h2-7H,17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MTOOBTZRKRGALM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
309.07495584

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
309.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=CC(=N1)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=CC(=N1)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.07495584

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
15  18  8
18  20  8
19  21  8
20  21  8
5  10  8
5  9  8
6  15  8
6  19  8
8  11  8
8  9  8

$$$$