46496349
  -OEChem-04242407292D

 46 48  0     0  0  0  0  0  0999 V2000
    2.2788   -5.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    2.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -3.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    5.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    5.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    6.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    2.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    1.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    1.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    4.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    4.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    5.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    5.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    6.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    7.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    6.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -4.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -6.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -1.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -3.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -6.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -7.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -7.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 42  1  0  0  0  0
  6 26  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46496349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAYAAAADAzBmAQyxILiBECoArVzUASSCAAlIgAaiAEmbNgMJrLEtZuGOSjk3BHI6YeYiQCeSAAAAAAAAACQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-N-[4-[[(E)-(5-methyl-2-furyl)methyleneamino]carbamoyl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-N-[4-[[(2E)-2-[(5-methyl-2-furanyl)methylidene]hydrazinyl]-oxomethyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-<I>N</I>-[4-[[(<I>E</I>)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-methyl-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-N-[4-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-N-[4-[[(E)-(5-methyl-2-furyl)methyleneamino]carbamoyl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3/c1-14-3-6-16(7-4-14)20(25)23-18-10-8-17(9-11-18)21(26)24-22-13-19-12-5-15(2)27-19/h3-13H,1-2H3,(H,23,25)(H,24,26)/b22-13+

> <PUBCHEM_IUPAC_INCHIKEY>
BWDDDVDNNUVPPG-LPYMAVHISA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
361.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NN=CC3=CC=C(O3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)N/N=C/C3=CC=C(O3)C

> <PUBCHEM_CACTVS_TPSA>
83.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.14264148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  22  8
1  23  8
10  18  8
10  19  8
12  16  8
13  17  8
14  18  8
15  19  8
22  24  8
23  25  8
24  25  8
7  12  8
7  13  8
8  14  8
8  15  8
9  16  8
9  17  8

$$$$