69031318
  -OEChem-04202400062D

 47 49  0     0  0  0  0  0  0999 V2000
    5.1350   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 28  3  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
 17 23  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69031318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAzhmgY99pLIFAC4Bjd3dACCiCk1IiAJ2KE+bNiMJnrE/duGPaju0BvI6eeY0QMOAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(benzylamino)-6-[3-(cyanomethoxy)anilino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-[3-(cyanomethoxy)anilino]-4-[(phenylmethyl)amino]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(benzylamino)-6-[3-(cyanomethoxy)anilino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(benzylamino)-6-[3-(cyanomethoxy)anilino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[3-(cyanomethoxy)phenyl]amino]-4-[(phenylmethyl)amino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(benzylamino)-6-[3-(cyanomethoxy)anilino]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N5O2/c22-9-10-28-17-8-4-7-16(11-17)26-20-12-19(18(14-25-20)21(23)27)24-13-15-5-2-1-3-6-15/h1-8,11-12,14H,10,13H2,(H2,23,27)(H2,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
GYEYTUORCYIJRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
373.15387487

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC2=CC(=NC=C2C(=O)N)NC3=CC(=CC=C3)OCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC2=CC(=NC=C2C(=O)N)NC3=CC(=CC=C3)OCC#N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.15387487

> <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>
10  16  8
10  17  8
11  15  8
12  13  8
14  18  8
14  20  8
16  22  8
17  23  8
18  21  8
20  24  8
21  26  8
22  25  8
23  25  8
24  26  8
5  13  8
5  15  8
8  11  8
8  12  8

$$$$