19792003
  -OEChem-05062405222D

 55 58  0     1  0  0  0  0  0999 V2000
    5.4641    0.4798    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.4798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    1.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4693    1.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    2.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    2.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0202    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
    7.1962    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0202    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
    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
    3.7320   -2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0202    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
    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
   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
    2.8660    0.9798    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
   11.5263   -1.0202    0.0000 C   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
   10.6603    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.8302    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
    3.4220   -1.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7958    2.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  2 24  1  0  0  0  0
  3 24  2  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  2  0  0  0  0
  5  7  2  0  0  0  0
  5 28  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 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 28  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 30  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19792003

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHAAYAAAADADBGwQ/sJcKEACiAjJnZACCgCsxAqAd+CA4ZJiIKKLA2VGEJAhogALIiCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N7/c1-3-4-15-30(22-13-14-24-17(2)25-22)16-18-9-11-19(12-10-18)20-7-5-6-8-21(20)23-26-28-29-27-23/h5-14H,3-4,15-16H2,1-2H3,(H,26,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
DNNZFCHECGDAFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
399.21714383

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N7

> <PUBCHEM_MOLECULAR_WEIGHT>
399.5

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

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

> <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>
11  14  8
11  15  8
13  21  8
14  18  8
15  19  8
16  18  8
16  19  8
2  13  8
2  24  8
20  22  8
20  23  8
21  25  8
22  26  8
23  27  8
26  29  8
27  29  8
3  24  8
3  25  8
4  28  8
4  6  8
5  28  8
5  7  8
6  7  8

$$$$