5663
  -OEChem-05042417522D

 54 57  0     0  0  0  0  0  0999 V2000
    6.3301    2.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904   -1.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202   -1.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8138    0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0156    0.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371   -0.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5353    0.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgAQAAAADAzBmAYyxoPABACIAiVSUACCCAAlIgAIiAEO7MgNZjLEtZuUMSpk1hHK6Ye63ZLeIACBQAACQABAAQKAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[4-[(3,4-dimethoxyphenyl)-oxomethyl]-1-piperazinyl]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[4-(3,4-dimethoxyphenyl)carbonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-veratroylpiperazino)-3,4-dihydrocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZVNYJIZDIRKMBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
395.18450629

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC4=C(C=C3)NC(=O)CC4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC4=C(C=C3)NC(=O)CC4)OC

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.18450629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  14  8
12  18  8
13  14  8
13  17  8
17  20  8
18  20  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$