72671559
  -OEChem-04252422562D

 56 59  0     0  0  0  0  0  0999 V2000
    4.0948   -2.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -1.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615    2.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615    1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935    1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8595    0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8595    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -0.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7984   -0.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -0.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754   -0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284    0.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -2.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6415   -1.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -1.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815   -1.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    0.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585    0.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854   -0.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    1.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343   -1.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935   -0.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264    1.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -3.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935    2.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3965    0.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3965    1.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    4.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734    3.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264    3.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3534    2.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7 21  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
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 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72671559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHAAYAAAADQDBGwQ/sJbqEACgAjJnZACCgCkxAKId+KAoRJiIKKLA2VGEJAh4gALIiCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-isopropylphenyl)-5-methyl-N-[[4-(tetrazolidin-5-yl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(5-tetrazolidinyl)phenyl]methyl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2-(2-propan-2-ylphenyl)-<I>N</I>-[[4-(tetrazolidin-5-yl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(tetrazolidin-5-yl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(1,2,3,4-tetrazolidin-5-yl)phenyl]methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(tetrazolidin-5-yl)benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N7/c1-14(2)18-6-4-5-7-19(18)22-23-12-15(3)20(25-22)24-13-16-8-10-17(11-9-16)21-26-28-29-27-21/h4-12,14,21,26-29H,13H2,1-3H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VGNXNHMMPAAUSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
389.23279389

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N7

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3NNNN3)C4=CC=CC=C4C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3NNNN3)C4=CC=CC=C4C(C)C

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.23279389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  15  8
10  16  8
11  12  8
11  22  8
12  24  8
13  19  8
13  20  8
15  19  8
16  20  8
22  26  8
23  25  8
24  27  8
25  28  8
26  27  8
6  21  8
6  23  8
7  21  8
7  28  8

$$$$