44211453
  -OEChem-05062410562D

 55 58  0     1  0  0  0  0  0999 V2000
    4.5981    0.9798    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    1.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032    1.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    2.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0202    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
    3.7320    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5202    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
    9.7942    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5202    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
    4.8101   -0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9298    3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  2  0  0  0  0
  4  6  1  0  0  0  0
  4 26  2  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  1  0  0  0  0
 24 49  1  0  0  0  0
 25 29  2  0  0  0  0
 25 50  1  0  0  0  0
 27 30  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44211453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHAAYAAAADADBGwQ/kJcKEACiAjJnZACCgCsxAqAd+CA4ZJiIKKLA2VGEJAhogALIiCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N7/c1-2-3-6-16-30(23-24-14-7-15-25-23)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22-26-28-29-27-22/h4-5,7-15H,2-3,6,16-17H2,1H3,(H,26,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PNXOVLICOUGURV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
399.21714383

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N7

> <PUBCHEM_MOLECULAR_WEIGHT>
399.5

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

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

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.21714383

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  15  8
13  16  8
15  19  8
16  20  8
17  19  8
17  20  8
2  14  8
2  27  8
21  22  8
21  23  8
22  24  8
23  25  8
24  29  8
25  29  8
27  30  8
28  30  8
3  14  8
3  28  8
4  26  8
4  6  8
5  26  8
5  7  8
6  7  8

$$$$