64949
  -OEChem-05112420422D

 43 44  0     0  0  0  0  0  0999 V2000
    8.5991    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2150    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  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 22  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 23  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 22  2  0  0  0  0
  5 42  1  0  0  0  0
  6 23  2  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 21  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAShmAIxBoBABACgAiJiIACCCACgIAAIiAAmDJgMJqKEsRuCOCDlwBEIqAeQ0AAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(4-carbamimidoylphenoxy)propoxy]benzamidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide

> <PUBCHEM_IUPAC_NAME>
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(4-amidinophenoxy)propoxy]benzamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WTFXJFJYEJZMFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
312.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.15862589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
10  12  8
10  14  8
11  13  8
11  15  8
12  18  8
13  19  8
14  20  8
15  21  8
16  18  8
16  20  8
17  19  8
17  21  8

$$$$