24818169
  -OEChem-04262413592D

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    7.1962    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9407   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3291   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
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  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24818169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHgQQSAAADAzB2AQyx4NAAgKIAiVSUHDCABAlIgAIiBkPbMgKZjLSlZOUcQhk1hHY2YeYyICOkAAAQAASEAAgAACAACQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,3-dimethylphenyl)-4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,3-dimethylphenyl)-4-[[4-(2-hydroxyphenyl)-1-piperazinyl]-oxomethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,3-dimethylphenyl)-4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(2,3-dimethylphenyl)-4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,3-dimethylphenyl)-4-[4-(2-hydroxyphenyl)piperazin-1-yl]carbonyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,3-dimethylphenyl)-4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27N3O4S/c1-18-6-5-7-22(19(18)2)26-33(31,32)21-12-10-20(11-13-21)25(30)28-16-14-27(15-17-28)23-8-3-4-9-24(23)29/h3-13,26,29H,14-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NEMMCYPCOMZPEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
465.17222752

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
465.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4O)C

> <PUBCHEM_CACTVS_TPSA>
98.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.17222752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  16  8
13  17  8
15  18  8
15  19  8
16  21  8
17  22  8
18  23  8
19  24  8
20  23  8
20  24  8
21  25  8
22  25  8
26  27  8
26  29  8
27  28  8
28  31  8
29  32  8
31  32  8

$$$$