34087496
  -OEChem-04262416202D

 55 57  0     0  0  0  0  0  0999 V2000
    5.4641    0.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2509    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -4.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    3.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    2.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    5.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    5.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  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 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 43  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 44  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 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
34087496

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYiECOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-2-(2-furyl)-1-(2-piperazin-4-ium-1-ylethylcarbamoyl)vinyl]-3-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-1-(2-furanyl)-3-oxo-3-[2-(1-piperazin-4-iumyl)ethylamino]prop-1-en-2-yl]-3-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-1-(furan-2-yl)-3-oxo-3-(2-piperazin-4-ium-1-ylethylamino)prop-1-en-2-yl]-3-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-piperazin-4-ium-1-ylethylamino)prop-1-en-2-yl]-3-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-1-(furan-2-yl)-3-oxidanylidene-3-(2-piperazin-4-ium-1-ylethylamino)prop-1-en-2-yl]-3-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-2-(2-furyl)-1-(2-piperazin-4-ium-1-ylethylcarbamoyl)vinyl]-3-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N4O3/c1-16-4-2-5-17(14-16)20(26)24-19(15-18-6-3-13-28-18)21(27)23-9-12-25-10-7-22-8-11-25/h2-6,13-15,22H,7-12H2,1H3,(H,23,27)(H,24,26)/p+1/b19-15-

> <PUBCHEM_IUPAC_INCHIKEY>
ISMVZLOQXMAPNM-CYVLTUHYSA-O

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
383.20831574

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N4O3+

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCN3CC[NH2+]CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCCN3CC[NH2+]CC3

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.20831574

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
18  20  8
18  22  8
19  23  8
2  19  8
2  28  8
20  21  8
21  24  8
22  25  8
23  27  8
24  25  8
27  28  8

$$$$