46499186
  -OEChem-05132420402D

 54 56  0     0  0  0  0  0  0999 V2000
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060   -0.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615    0.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 40  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  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 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46499186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAYAAAADAzhmAYyBIPiBECIAq1S0ACCCAAkIgAaqAGODMgMZjKEtTuWOSjkxBGIqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-2-(2-furyl)-1-[(4-methylpiperazin-1-yl)carbamoyl]vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-1-(2-furanyl)-3-[(4-methyl-1-piperazinyl)amino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-1-(furan-2-yl)-3-[(4-methylpiperazin-1-yl)amino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-1-(furan-2-yl)-3-[(4-methylpiperazin-1-yl)amino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-1-(furan-2-yl)-3-[(4-methylpiperazin-1-yl)amino]-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-2-(2-furyl)-1-[(4-methylpiperazino)carbamoyl]vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N4O3/c1-15-6-7-17(13-16(15)2)20(26)22-19(14-18-5-4-12-28-18)21(27)23-25-10-8-24(3)9-11-25/h4-7,12-14H,8-11H2,1-3H3,(H,22,26)(H,23,27)/b19-14-

> <PUBCHEM_IUPAC_INCHIKEY>
XXOPIZCRYSVYHW-RGEXLXHISA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
382.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NN3CCN(CC3)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NN3CCN(CC3)C)C

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.20049070

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  20  8
16  21  8
18  19  8
18  20  8
19  22  8
2  23  8
2  28  8
21  22  8
23  26  8
26  27  8
27  28  8

$$$$