19821728
  -OEChem-04242401042D

 64 67  0     0  0  0  0  0  0999 V2000
    5.4641    3.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -3.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -5.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -5.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8067   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7908   -0.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    1.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 61  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  1  0  0  0  0
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 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
19821728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74AAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHgAYAAAADADBGwQ/sJbKEACqAjJndACCgCsxAKAd+KA4RJiIKKLA2VGEJAhohgLIiCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidin-5-yl]methyl]-3-methyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]-5-pyrimidinyl]methyl]-3-methylurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[2-butyl-4-[[4-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidin-5-yl]methyl]-3-methylurea

> <PUBCHEM_IUPAC_NAME>
1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidin-5-yl]methyl]-3-methylurea

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amino]pyrimidin-5-yl]methyl]-3-methyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N9O/c1-3-4-9-22-27-15-19(16-29-25(35)26-2)23(30-22)28-14-17-10-12-18(13-11-17)20-7-5-6-8-21(20)24-31-33-34-32-24/h5-8,10-13,15H,3-4,9,14,16H2,1-2H3,(H2,26,29,35)(H,27,28,30)(H,31,32,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
NTYCOKUPILSIIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
471.24950658

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N9O

> <PUBCHEM_MOLECULAR_WEIGHT>
471.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CNC(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CNC(=O)NC

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.24950658

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  17  8
17  24  8
18  22  8
18  23  8
19  25  8
19  26  8
21  28  8
21  29  8
22  25  8
23  26  8
28  30  8
29  31  8
3  13  8
3  15  8
30  33  8
31  33  8
4  15  8
4  24  8
6  32  8
6  9  8
8  10  8
8  32  8
9  10  8

$$$$