137701965
  -OEChem-09272320542D

 70 73  0     0  0  0  0  0  0999 V2000
    8.0622   -0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7162   -3.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -4.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -4.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -3.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8723   -5.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -4.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -1.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
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  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
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  8 27  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 66  1  0  0  0  0
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 33 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137701965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABQAAAHAQQQAAADCjBWAQwwYPAAAKAAiRCQHDCABAhAgAIiJgIdIgIYCLAkZGUIAxgkADIyAcQgAAOAAQAACAAACAACAAAQAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(benzylamino)-4-(cyclohexylamino)-N-(2-piperazin-1-ylethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(cyclohexylamino)-3-[(phenylmethyl)amino]-N-[2-(1-piperazinyl)ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(benzylamino)-4-(cyclohexylamino)-<I>N</I>-(2-piperazin-1-ylethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
3-(benzylamino)-4-(cyclohexylamino)-N-(2-piperazin-1-ylethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(cyclohexylamino)-3-[(phenylmethyl)amino]-N-(2-piperazin-1-ylethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(benzylamino)-4-(cyclohexylamino)-N-(2-piperazinoethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H37N5O2S/c31-33(32,28-15-18-30-16-13-26-14-17-30)23-11-12-24(29-22-9-5-2-6-10-22)25(19-23)27-20-21-7-3-1-4-8-21/h1,3-4,7-8,11-12,19,22,26-29H,2,5-6,9-10,13-18,20H2

> <PUBCHEM_IUPAC_INCHIKEY>
HSYSVXKJIVUNBR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
471.26679661

> <PUBCHEM_MOLECULAR_FORMULA>
C25H37N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
471.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)NCCN3CCNCC3)NCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)NCCN3CCNCC3)NCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
93.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.26679661

> <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  21  8
15  23  8
21  25  8
23  26  8
24  25  8
24  26  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8

$$$$