70199123
  -OEChem-04252417022D

 54 54  0     0  0  0  0  0  0999 V2000
    5.7007    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7007    2.5186    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2663   10.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    8.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    6.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    9.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    8.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    8.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    6.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8644    9.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    9.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    8.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    9.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    7.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    9.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    7.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    9.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    7.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9984    9.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    6.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    8.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    7.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    6.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    9.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    9.9298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    9.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    7.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    7.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328   10.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   10.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    7.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    8.4548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338    8.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309    8.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969   10.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5998   10.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    9.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    5.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013    9.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8644    8.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    5.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    5.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    9.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    9.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    9.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    7.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    6.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    2.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  2  0  0  0  0
 10 20  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 22  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70199123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAGAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQAAAADAzBngYz9vdIFACoAydydACCiCkhIqABmKE+7JiNbqrE+NuUNCpu1hvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]propan-1-one;dihydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-1-propanone;dihydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]propan-1-one;dihydrobromide

> <PUBCHEM_IUPAC_NAME>
3-amino-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]propan-1-one;dihydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]propan-1-one;dihydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]propan-1-one;dihydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24N6O3.2BrH/c1-25-13-9-11-12(10-14(13)26-2)20-17(21-16(11)19)23-7-5-22(6-8-23)15(24)3-4-18;;/h9-10H,3-8,18H2,1-2H3,(H2,19,20,21);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
MLCPQRDUVWNXIU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
522.04126

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26Br2N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
522.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CCN)N)OC.Br.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CCN)N)OC.Br.Br

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.04331

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  21  8
19  23  8
21  22  8
21  24  8
23  25  8
24  26  8
25  26  8
8  17  8
8  19  8
9  17  8
9  22  8

$$$$