654799
  -OEChem-05062418142D

 40 43  0     0  0  0  0  0  0999 V2000
    2.9061    0.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    1.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6679   -1.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6602    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8000   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5282    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5320   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249    1.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278    1.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665   -0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6578    1.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2643   -0.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0639    0.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702   -0.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 28  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
654799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8SIEAAAAAAACRwAAAHgAQAAAADAzhmgY8xpLIFACoArV3VACCiCA1IiAI2KE+7NgNJvrM9ZuGOarm1hnK6ce63bPeIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-oxo-N-(3-pyridylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoline-8-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
9-oxo-N-(3-pyridinylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoline-8-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-oxo-<I>N</I>-(pyridin-3-ylmethyl)-3,6-dihydro-2<I>H</I>-[1,4]dioxino[2,3-g]quinoline-8-carboxamide

> <PUBCHEM_IUPAC_NAME>
9-oxo-N-(pyridin-3-ylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoline-8-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-oxidanylidene-N-(pyridin-3-ylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoline-8-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-keto-N-(3-pyridylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoline-8-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O4/c22-17-12-6-15-16(25-5-4-24-15)7-14(12)20-10-13(17)18(23)21-9-11-2-1-3-19-8-11/h1-3,6-8,10H,4-5,9H2,(H,20,22)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BMCGIWXTTHMTSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
337.10625597

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
337.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=C3C(=C2)NC=C(C3=O)C(=O)NCC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=C3C(=C2)NC=C(C3=O)C(=O)NCC4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
89.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.10625597

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  11  8
10  12  8
11  13  8
14  15  8
15  18  8
21  22  8
21  23  8
22  24  8
24  25  8
5  18  8
5  9  8
7  23  8
7  25  8
8  12  8
8  14  8
8  9  8
9  13  8

$$$$