53300346
  -OEChem-04252408382D

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    7.2709   -1.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7598    1.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -2.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9615   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0955   -0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    3.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401   -2.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270    1.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -3.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    1.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    3.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4107    3.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    4.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012   -3.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5567   -2.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    0.7191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999    1.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    2.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894    2.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    2.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 27  1  0  0  0  0
  2 17  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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 31  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
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 10 15  2  0  0  0  0
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 25 26  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53300346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAAAFgB/AAAHgAQAAAACAyhlwIz3LfMFECoAa7y7ASCiC0nMqAJmCG2fNiObrLEvbuXOSjs0BPY6eeYEQIAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[2-(2-furyl)benzimidazol-1-yl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[2-(2-furanyl)-1-benzimidazolyl]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[2-(furan-2-yl)benzimidazol-1-yl]acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[2-(furan-2-yl)benzimidazol-1-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[2-(furan-2-yl)benzimidazol-1-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[2-(2-furyl)benzimidazol-1-yl]acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N4O3/c1-2-28-22(27)19(20-23-14-8-3-4-9-15(14)24-20)26-17-11-6-5-10-16(17)25-21(26)18-12-7-13-29-18/h3-13,23-24H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BDERKXWSXIILQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
386.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(=C1NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C3C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(=C1NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C3C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.13789045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  16  8
1  27  8
10  12  8
10  15  8
12  18  8
13  14  8
13  19  8
14  20  8
15  21  8
16  25  8
18  22  8
19  23  8
20  24  8
21  22  8
23  24  8
25  26  8
26  27  8
4  10  8
4  11  8
7  11  8
7  12  8

$$$$