16298248
  -OEChem-05092405442D

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    7.1962    2.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    5.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0656   -3.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0656   -1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1978    7.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
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  2 14  2  0  0  0  0
  5 29  1  0  0  0  0
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  6  9  1  0  0  0  0
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  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16298248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADATh2AYyBYNABEKIAqlSkHDCCBAkIAAIiJmODMgOZjKEtRuXOSjkxhGIqYeYmYCOkAAAAAAQAAAgAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-furylmethyl)-4-[4-(o-tolylmethyl)piperazine-1-carbonyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-furanylmethyl)-4-[[4-[(2-methylphenyl)methyl]-1-piperazinyl]-oxomethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(furan-2-ylmethyl)-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(furan-2-ylmethyl)-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(furan-2-ylmethyl)-4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]carbonyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-furfuryl)-4-[4-(2-methylbenzyl)piperazine-1-carbonyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3O4S/c1-19-5-2-3-6-21(19)18-26-12-14-27(15-13-26)24(28)20-8-10-23(11-9-20)32(29,30)25-17-22-7-4-16-31-22/h2-11,16,25H,12-15,17-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XDSJMFMZSDARMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
453.17222752

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
453.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CN2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.17222752

> <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>
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>
15  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  23  8
19  25  8
20  26  8
21  27  8
23  27  8
24  25  8
24  26  8
29  30  8
30  31  8
31  32  8
5  29  8
5  32  8

$$$$