53609577
  -OEChem-05122420592D

 45 48  0     1  0  0  0  0  0999 V2000
    9.4282    1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8483    0.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4038    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.4525    0.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958   -1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4525   -0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3535    0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1797   -0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9069   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9369   -1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8967   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913   -1.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958   -1.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017   -2.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554   -1.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    1.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    0.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215   -1.4624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0570   -0.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1554    1.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4017    1.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.9903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334   -0.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1270    1.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4464   -1.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059   -2.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0798   -0.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53609577

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAABYAAAFgB/AAAHgAQAAAACAzhlgYx1LfJlECoAa1y9ACCiC2lMqAJmSE+fNiMbrLE/ZuWOSjs1hPI6aeYAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(2-furyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(2-furanyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-[4-(1<I>H</I>-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(furan-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(furan-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(furan-2-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(2-furyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O2/c24-18(9-8-15-5-3-14-25-15)22-10-4-11-23(13-12-22)19-20-16-6-1-2-7-17(16)21-19/h1-3,5-9,14H,4,10-13H2,(H,20,21)/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
MCWXEBDXMZMANH-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
336.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN(C1)C(=O)C=CC2=CC=CO2)C3=NC4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN(C1)C(=O)/C=C/C2=CC=CO2)C3=NC4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.15862589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  15  8
14  17  8
15  18  8
17  19  8
18  20  8
19  20  8
2  22  8
2  25  8
22  23  8
23  24  8
24  25  8
5  12  8
5  14  8
6  12  8
6  15  8

$$$$