40406442
  -OEChem-04262420472D

 46 49  0     0  0  0  0  0  0999 V2000
    3.8000   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1900    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   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3100    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
    4.6660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3100    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
    3.8000   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.8100    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
    5.5321   -3.1900    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
    2.0000   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.8100    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
    7.2641    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.5000    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
    4.6660   -4.3100    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
    1.4643   -1.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.1200    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
    6.7272    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40406442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACBwAAAHgAQAAAADAjBngQ8wJPIEACoAzV3VACCgCAxAiAI2CE4ZNgIYPLAlZGUIAhglgDIyYcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(2-pyridylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[oxo-[4-(2-pyridinylmethyl)-1-piperazinyl]methyl]-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2-pyridylmethyl)piperazine-1-carbonyl]carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O2/c25-19-13-17(16-6-1-2-7-18(16)22-19)20(26)24-11-9-23(10-12-24)14-15-5-3-4-8-21-15/h1-8,13H,9-12,14H2,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GJJCDYXTSWLJHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
348.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC=CC=N2)C(=O)C3=CC(=O)NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC=CC=N2)C(=O)C3=CC(=O)NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.15862589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
13  15  8
13  16  8
14  18  8
15  17  8
15  19  8
16  20  8
17  21  8
18  23  8
19  22  8
21  24  8
22  24  8
23  26  8
25  26  8
5  17  8
5  20  8
6  14  8
6  25  8

$$$$