19821730
  -OEChem-05042417572D

 57 61  0     0  0  0  0  0  0999 V2000
    8.0622    0.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032    2.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    2.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    3.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    3.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -2.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -1.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -1.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -2.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -3.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -4.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -4.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -3.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6587    4.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -1.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  1 43  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 17  2  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 31  2  0  0  0  0
  5 10  2  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  2  0  0  0  0
  7 11  2  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 56  1  0  0  0  0
  9 11  1  0  0  0  0
  9 57  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 26  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 29  2  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 28  2  0  0  0  0
 23 31  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  2  0  0  0  0
 27 33  1  0  0  0  0
 28 51  1  0  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 30 34  1  0  0  0  0
 30 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19821730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7wAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB/AAAHAAYAAAADADBGwQ/sJbKEACiAjJnZACCgCsxAKAd+KA4RJiIKKLA2VGEJAhogALIiCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butyl-5-(2H-tetrazol-5-yl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-5-(2H-tetrazol-5-yl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-butyl-5-(2<I>H</I>-tetrazol-5-yl)-<I>N</I>-[[4-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-butyl-5-(2H-tetrazol-5-yl)-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butyl-5-(2H-1,2,3,4-tetrazol-5-yl)-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-butyl-5-(2H-tetrazol-5-yl)pyrimidin-4-yl]-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N11/c1-2-3-8-20-24-14-19(23-29-33-34-30-23)21(26-20)25-13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-27-31-32-28-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26)(H,27,28,31,32)(H,29,30,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
KIHFNEUYNHQXSW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
453.21378978

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N11

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C5=NNN=N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C5=NNN=N5

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.21378978

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
16  21  8
16  22  8
18  24  8
18  25  8
19  23  8
2  17  8
2  19  8
20  27  8
20  29  8
21  24  8
22  25  8
23  28  8
27  30  8
29  32  8
3  17  8
3  28  8
30  34  8
32  34  8
4  31  8
4  8  8
5  10  8
5  31  8
6  33  8
6  9  8
7  11  8
7  33  8
8  10  8
9  11  8

$$$$