46219204
  -OEChem-05052423412D

 62 64  0     0  0  0  0  0  0999 V2000
    8.0622    5.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -5.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    6.6550    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  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 19  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 50  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  2  0  0  0  0
  8 18  1  0  0  0  0
  8 26  2  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 23 51  1  0  0  0  0
 24 30  2  0  0  0  0
 24 52  1  0  0  0  0
 25 29  1  0  0  0  0
 25 53  1  0  0  0  0
 26 30  1  0  0  0  0
 26 54  1  0  0  0  0
 27 32  1  0  0  0  0
 27 55  1  0  0  0  0
 28 33  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46219204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgQQQAAACAjB1gQ8wZPIEAKoATV3VHDCgDAxAiAI2Dk4ZJgIYPLAkZGUIAhglADIyAcYCAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[bis(2-pyridylmethyl)amino]-N-(4-sulfamoylphenyl)hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-[bis(2-pyridinylmethyl)amino]-N-(4-sulfamoylphenyl)hexanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[bis(pyridin-2-ylmethyl)amino]-<I>N</I>-(4-sulfamoylphenyl)hexanamide

> <PUBCHEM_IUPAC_NAME>
6-[bis(pyridin-2-ylmethyl)amino]-N-(4-sulfamoylphenyl)hexanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[bis(pyridin-2-ylmethyl)amino]-N-(4-sulfamoylphenyl)hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[bis(2-pyridylmethyl)amino]-N-(4-sulfamoylphenyl)hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N5O3S/c25-33(31,32)23-13-11-20(12-14-23)28-24(30)10-2-1-7-17-29(18-21-8-3-5-15-26-21)19-22-9-4-6-16-27-22/h3-6,8-9,11-16H,1-2,7,10,17-19H2,(H,28,30)(H2,25,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
HPYLXETUQJVIAT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
467.19911098

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)CN(CCCCCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)CC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)CN(CCCCCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)CC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.19911098

> <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>
17  20  8
18  21  8
20  23  8
21  24  8
22  27  8
22  28  8
23  29  8
24  30  8
25  29  8
26  30  8
27  32  8
28  33  8
31  32  8
31  33  8
7  17  8
7  25  8
8  18  8
8  26  8

$$$$