75463618
  -OEChem-05082417572D

 57 59  0     0  0  0  0  0  0999 V2000
    7.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  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 11  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 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75463618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAQAAAADAzhmgY/9pPIFACoAjd3dACCiCk1IiAJ2CE+bNiOZnLEvZuXOSjs1BPY6ae0QAAKAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methyl-1-piperazinyl)-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methylpiperazino)isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29N5O2/c1-24(2)14-15-28-19-6-4-18(5-7-19)23-21(27)17-8-9-22-20(16-17)26-12-10-25(3)11-13-26/h4-9,16H,10-15H2,1-3H3,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QOCIMQVEYFZEHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
383.23212518

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=NC=CC(=C2)C(=O)NC3=CC=C(C=C3)OCCN(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=NC=CC(=C2)C(=O)NC3=CC=C(C=C3)OCCN(C)C

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.23212518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
14  15  8
15  17  8
16  17  8
20  23  8
20  24  8
22  25  8
22  26  8
23  25  8
24  26  8
5  12  8
5  16  8

$$$$