6449876
  -OEChem-05142410042D

 57 58  0     0  0  0  0  0  0999 V2000
    2.5369    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.7500    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
    6.0010   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    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
    4.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -3.2500    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
    7.7331    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 57  1  0  0  0  0
  2 27  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 48  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  5 54  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6449876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQCAAADIjBmgQ/yJLIEgC4AjT3bACCgCExAiAJ2CE4ZJiIIPLAmZGEYAhskALIyCeYgMAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-6-[3-[(N'-tert-butyl-N-cyano-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-6-[3-[[tert-butylimino-(cyanoamino)methyl]amino]phenyl]-6-(3-pyridinyl)-5-hexenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-6-[3-[(<I>N</I>&apos;-<I>tert</I>-butyl-<I>N</I>-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-6-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-6-[3-[(N'-tert-butyl-N-cyano-carbamimidoyl)amino]phenyl]-6-pyridin-3-yl-hex-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-6-[3-[(N'-tert-butyl-N-cyano-amidino)amino]phenyl]-6-(3-pyridyl)hex-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+

> <PUBCHEM_IUPAC_INCHIKEY>
XUTLOCQNGLJNSA-RGVLZGJSSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
405.21647512

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)C(=CCCCC(=O)O)C2=CN=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)/C(=C\CCCC(=O)O)/C2=CN=CC=C2

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.21647512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
15  18  8
15  22  8
17  18  8
17  23  8
20  25  8
20  26  8
22  24  8
23  24  8
25  28  8
28  29  8
6  26  8
6  29  8

$$$$