1895343
  -OEChem-05231318302D

 44 46  0     0  0  0  0  0  0999 V2000
    4.1170   -1.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    2.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -6.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -6.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -2.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    4.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -4.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    5.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    5.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    6.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    6.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886    3.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    4.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -2.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    3.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -4.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -4.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    5.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    4.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    7.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    7.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -6.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 23  2  0  0  0  0
  3 27  1  0  0  0  0
  3 44  1  0  0  0  0
  4 27  2  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 35  1  0  0  0  0
  6 28  3  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  2  0  0  0  0
 14 34  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1895343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQCAAADATBmAQwDILABkCYBqHSGACiCAAkIAAIiIEODMgMpjKEtRuGeSjkxhGIuYeYyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[5-[(E)-3-(benzylamino)-2-cyano-3-oxo-prop-1-enyl]-2-furyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-[(E)-2-cyano-3-oxo-3-[(phenylmethyl)amino]prop-1-enyl]-2-furanyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[5-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-[(E)-2-cyano-3-oxidanylidene-3-[(phenylmethyl)amino]prop-1-enyl]furan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[5-[(E)-3-(benzylamino)-2-cyano-3-keto-prop-1-enyl]-2-furyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N2O4/c23-13-18(21(25)24-14-15-4-2-1-3-5-15)12-19-10-11-20(28-19)16-6-8-17(9-7-16)22(26)27/h1-12H,14H2,(H,24,25)(H,26,27)/b18-12+

> <PUBCHEM_IUPAC_INCHIKEY>
ONYQGLJUPAGKNL-LDADJPATSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
372.111007

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
372.37344

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC(=O)C(=CC2=CC=C(O2)C3=CC=C(C=C3)C(=O)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC=C(O2)C3=CC=C(C=C3)C(=O)O)/C#N

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.111007

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  8  8
10  15  8
11  20  8
11  21  8
12  15  8
13  18  8
14  19  8
16  18  8
16  19  8
20  24  8
21  25  8
24  26  8
25  26  8
7  13  8
7  14  8
8  12  8

$$$$