2072948
  -OEChem-05072417302D

 30 32  0     0  0  0  0  0  0999 V2000
    2.0000    1.2085    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  2  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2072948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAEAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHABQAAABrAjBHgQ98PbIEACgAzZnZACCgCkxAqQJ2KA4ZLiIKOLA2dGEJAhogALIyjcQgAAOAAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-bromo-N-(3-pyridylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-bromo-N-(3-pyridinylmethyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-bromo-<I>N</I>-(pyridin-3-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
6-bromo-N-(pyridin-3-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-bromanyl-N-(pyridin-3-ylmethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-bromoquinazolin-4-yl)-(3-pyridylmethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11BrN4/c15-11-3-4-13-12(6-11)14(19-9-18-13)17-8-10-2-1-5-16-7-10/h1-7,9H,8H2,(H,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
LOJJSHJKBLDRED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
314.01671

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11BrN4

> <PUBCHEM_MOLECULAR_WEIGHT>
315.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CN=C1)CNC2=NC=NC3=C2C=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CN=C1)CNC2=NC=NC3=C2C=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.01671

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  13  8
12  14  8
13  14  8
15  18  8
18  19  8
3  17  8
3  7  8
4  17  8
4  9  8
5  16  8
5  19  8
6  11  8
6  7  8
6  9  8
9  12  8

$$$$