9589687
  -OEChem-04272400192D

 40 43  0     0  0  0  0  0  0999 V2000
    2.0000   -2.4048    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9372    2.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092    5.3807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2105    4.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2160    4.4672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6282    3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -3.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -3.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -5.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -5.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -6.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295    2.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    4.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 25  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 20  2  0  0  0  0
 15 30  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 28  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 28 40  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
9589687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAEAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACx/AAAHgBcAAABrAzBngQx1PZ6VECpA7VzdwSSiCktIqQtmCE2bPqMLrLE/duOPSjsyBNI67e8gMAOAAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-bromo-N-[(E)-(5-nitro-2-furyl)methyleneamino]-4-phenyl-quinazolin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-bromo-N-[(E)-(5-nitro-2-furanyl)methylideneamino]-4-phenyl-2-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-bromo-<I>N</I>-[(<I>E</I>)-(5-nitrofuran-2-yl)methylideneamino]-4-phenylquinazolin-2-amine

> <PUBCHEM_IUPAC_NAME>
6-bromo-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenylquinazolin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-bromanyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phenyl-quinazolin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-bromo-4-phenyl-quinazolin-2-yl)-[(E)-(5-nitro-2-furyl)methyleneamino]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H12BrN5O3/c20-13-6-8-16-15(10-13)18(12-4-2-1-3-5-12)23-19(22-16)24-21-11-14-7-9-17(28-14)25(26)27/h1-11H,(H,22,23,24)/b21-11+

> <PUBCHEM_IUPAC_INCHIKEY>
AMFHUDPQIPHXIT-SRZZPIQSSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
437.01235

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12BrN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
438.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC(=NC3=C2C=C(C=C3)Br)NN=CC4=CC=C(O4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NC(=NC3=C2C=C(C=C3)Br)N/N=C/C4=CC=C(O4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.01235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  11  8
10  12  8
10  14  8
12  15  8
13  18  8
13  19  8
14  17  8
15  20  8
17  20  8
18  21  8
19  22  8
2  24  8
2  27  8
21  23  8
22  23  8
24  26  8
26  28  8
27  28  8
5  11  8
5  16  8
6  12  8
6  16  8

$$$$