67751600
  -OEChem-05132418192D

 53 56  0     0  0  0  0  0  0999 V2000
    7.1962   -1.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -2.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -2.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -1.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -1.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -2.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683   -1.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    4.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  1 43  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  2  0  0  0  0
  3 19  2  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 53  1  0  0  0  0
  8 31  3  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 31  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67751600

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7wAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHAAYAAAADADBGwQ/sJbKEACyBjJnZACigCsxAKAd+KA4RJiIqKLA2VGEJAhogALIiCcQgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methylamino]pyrimidine-5-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methylamino]-5-pyrimidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-butyl-4-[[4-phenyl-3-(2<I>H</I>-tetrazol-5-yl)phenyl]methylamino]pyrimidine-5-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methylamino]pyrimidine-5-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butyl-4-[[4-phenyl-3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methylamino]pyrimidine-5-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)benzyl]amino]pyrimidine-5-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N8/c1-2-3-9-21-25-15-18(13-24)22(27-21)26-14-16-10-11-19(17-7-5-4-6-8-17)20(12-16)23-28-30-31-29-23/h4-8,10-12,15H,2-3,9,14H2,1H3,(H,25,26,27)(H,28,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
HXJDGXBVGFYPAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
410.19674274

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N8

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=NC=C(C(=N1)NCC2=CC(=C(C=C2)C3=CC=CC=C3)C4=NNN=N4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=NC=C(C(=N1)NCC2=CC(=C(C=C2)C3=CC=CC=C3)C4=NNN=N4)C#N

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.19674274

> <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>
13  14  8
13  18  8
14  15  8
17  18  8
2  19  8
2  21  8
20  25  8
20  26  8
21  24  8
24  27  8
25  28  8
26  29  8
28  30  8
29  30  8
3  19  8
3  27  8
4  23  8
4  6  8
5  23  8
5  7  8
6  7  8
9  15  8
9  17  8

$$$$