60580345
  -OEChem-04262411162D

 69 71  0     0  0  0  0  0  0999 V2000
    6.3301    5.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60580345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQQAAADAjB2AQywYPAAAKIAiVSUHDCABAhAgAIiBkIZIgIYDLAkZGUIAhglADIyAcYiICOEAAAQAAAAAAgAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(diethylsulfamoyl)phenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(diethylsulfamoyl)phenyl]-N-[3-[(4-methyl-1-piperazinyl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(diethylsulfamoyl)phenyl]-<I>N</I>-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-[4-(diethylsulfamoyl)phenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(diethylsulfamoyl)phenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(diethylsulfamoyl)phenyl]-N-[3-[(4-methylpiperazino)methyl]phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36N4O3S/c1-4-29(5-2)33(31,32)24-12-9-21(10-13-24)11-14-25(30)26-23-8-6-7-22(19-23)20-28-17-15-27(3)16-18-28/h6-10,12-13,19H,4-5,11,14-18,20H2,1-3H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JBIWITYOXPVLEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
472.25081220

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)CCC(=O)NC2=CC=CC(=C2)CN3CCN(CC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)CCC(=O)NC2=CC=CC(=C2)CN3CCN(CC3)C

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.25081220

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
21  28  8
21  29  8
23  30  8
23  31  8
28  30  8
29  31  8

$$$$