68898877
  -OEChem-05032422202D

 41 43  0     1  0  0  0  0  0999 V2000
    6.3981    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    4.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68898877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACxwAAAHgAQAAAADCjBngQ8wJPIEACoAzV3VACCgCAxAiAI2KG4ZJgIYPLAkbGUIAhglgDIyAcYiYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-amino-2-oxo-3,4-dihydroquinolin-1-yl)-N-(2-pyridylmethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-amino-2-oxo-3,4-dihydroquinolin-1-yl)-N-(2-pyridinylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-amino-2-oxo-3,4-dihydroquinolin-1-yl)-<I>N</I>-(pyridin-2-ylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(3-amino-2-oxo-3,4-dihydroquinolin-1-yl)-N-(pyridin-2-ylmethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-azanyl-2-oxidanylidene-3,4-dihydroquinolin-1-yl)-N-(pyridin-2-ylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-amino-2-keto-3,4-dihydroquinolin-1-yl)-N-(2-pyridylmethyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N4O2/c18-14-9-12-5-1-2-7-15(12)21(17(14)23)11-16(22)20-10-13-6-3-4-8-19-13/h1-8,14H,9-11,18H2,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
VNXAMGYUUXVVJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
310.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(=O)N(C2=CC=CC=C21)CC(=O)NCC3=CC=CC=N3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(=O)N(C2=CC=CC=C21)CC(=O)NCC3=CC=CC=N3)N

> <PUBCHEM_CACTVS_TPSA>
88.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
13  15  8
14  17  8
15  17  8
19  20  8
20  21  8
21  23  8
22  23  8
7  4  3
6  19  8
6  22  8
9  10  8
9  13  8

$$$$