44211454
  -OEChem-05102411092D

 58 61  0     1  0  0  0  0  0999 V2000
    4.5981    1.2298    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    1.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032    1.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    2.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9298    3.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  2 26  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  2  0  0  0  0
  4  6  1  0  0  0  0
  4 29  2  0  0  0  0
  5  7  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 58  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 24 51  1  0  0  0  0
 25 30  1  0  0  0  0
 25 52  1  0  0  0  0
 26 31  2  0  0  0  0
 26 53  1  0  0  0  0
 27 31  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44211454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHAAYAAAADADBGwQ/kJcKEACiAjJnZACCgCsxAqAd+CA4ZJiIKKLA2VGEJAhogALIiCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N7/c1-2-3-4-7-17-31(24-25-15-8-16-26-24)18-19-11-13-20(14-12-19)21-9-5-6-10-22(21)23-27-29-30-28-23/h5-6,8-16H,2-4,7,17-18H2,1H3,(H,27,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SJIGWIWRNCQQRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
413.23279389

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N7

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.23279389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  17  8
14  18  8
17  20  8
18  21  8
19  20  8
19  21  8
2  15  8
2  26  8
22  23  8
22  24  8
23  25  8
24  28  8
25  30  8
26  31  8
27  31  8
28  30  8
3  15  8
3  27  8
4  29  8
4  6  8
5  29  8
5  7  8
6  7  8

$$$$