9571004
  -OEChem-04232409352D

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    6.3582    1.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579   -3.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    7.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -1.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9441    4.3872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    8.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    8.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    8.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.3631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7699   -7.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 20  2  0  0  0  0
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  9 22  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
9571004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAAABwAAAHgIIAAAADAbBmCQzBIMABECoArFzEAQSCAAkJQAeiAGuCtiMZrKFtzqWOSCszzOIqYeIyPCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(E)-[5-(4-chlorophenyl)-2-furyl]methyleneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(E)-[5-(4-chlorophenyl)-2-furanyl]methylideneamino]-3-[4-(4-methyl-1-piperazinyl)butyl]imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(<I>E</I>)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(E)-[5-(4-chlorophenyl)-2-furyl]methyleneamino]-3-[4-(4-methylpiperazino)butyl]hydantoin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+

> <PUBCHEM_IUPAC_INCHIKEY>
MREBEPTUUMTTIA-PCLIKHOPSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
457.1880675

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
458.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)N=CC3=CC=C(O3)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)/N=C/C3=CC=C(O3)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
72.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.1880675

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
23  25  8
24  26  8
25  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
4  23  8
4  24  8

$$$$