2952123
  -OEChem-05102408452D

 32 33  0     0  0  0  0  0  0999 V2000
    3.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    4.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    5.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    3.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    5.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    4.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    6.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    4.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    6.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    3.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    5.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    2.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    2.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    4.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2952123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHAAQAAAADAiBHgAx8PbIEACgAyZiZACCgCkhAqAJmCAwZJiIKKLA2dGEJAhokAJIyCcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-phenylquinazoline-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N2-phenylquinazoline-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-phenylquinazoline-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-N-phenylquinazoline-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-phenylquinazoline-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-aminoquinazolin-2-yl)-phenyl-amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N4.ClH/c15-13-11-8-4-5-9-12(11)17-14(18-13)16-10-6-2-1-3-7-10;/h1-9H,(H3,15,16,17,18);1H

> <PUBCHEM_IUPAC_INCHIKEY>
RAMJTIDFCDOMHW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
272.0828741

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13ClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
272.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=NC3=CC=CC=C3C(=N2)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=NC3=CC=CC=C3C(=N2)N.Cl

> <PUBCHEM_CACTVS_TPSA>
63.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.0828741

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  15  8
12  16  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
3  7  8
3  9  8
4  8  8
4  9  8
6  10  8
6  7  8
6  8  8
7  11  8

$$$$