46989688
  -OEChem-05042419062D

 46 49  0     0  0  0  0  0  0999 V2000
    3.7320    0.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    4.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    5.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    5.7686    0.0000 N   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
    4.5981    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7298    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
    5.4641    3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -6.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -5.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    6.2702    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 32  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 16  2  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  2  0  0  0  0
  5  7  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  2  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46989688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHAAYAAAADADBGwQ/kJbKEACiAjJnZACCgCsxAKAd+KAoRJiIKKLA2VGEJAhogALIiCcQgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-(m-tolyl)pyrimidin-5-yl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[2-(3-methylphenyl)-5-pyrimidinyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-1-[3-(2<I>H</I>-tetrazol-5-yl)phenyl]methanamine

> <PUBCHEM_IUPAC_NAME>
N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]methanamine

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(m-tolyl)pyrimidin-5-yl]methyl-[3-(2H-tetrazol-5-yl)benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N7/c1-14-4-2-6-17(8-14)19-22-12-16(13-23-19)11-21-10-15-5-3-7-18(9-15)20-24-26-27-25-20/h2-9,12-13,21H,10-11H2,1H3,(H,24,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KJJYWKADBJZSRL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
357.17019364

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N7

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)C2=NC=C(C=N2)CNCC3=CC(=CC=C3)C4=NNN=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)C2=NC=C(C=N2)CNCC3=CC(=CC=C3)C4=NNN=N4

> <PUBCHEM_CACTVS_TPSA>
92.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.17019364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  19  8
11  20  8
12  14  8
13  17  8
14  18  8
15  21  8
15  23  8
17  18  8
2  16  8
2  19  8
21  22  8
22  25  8
23  26  8
25  26  8
3  16  8
3  20  8
4  24  8
4  6  8
5  24  8
5  7  8
6  7  8
9  12  8
9  13  8

$$$$