68863091
  -OEChem-04252421242D

 56 59  0     0  0  0  0  0  0999 V2000
   10.7282    4.5194    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3700   -3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9391   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5055   -3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2491   -3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2366   -4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237   -4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949   -5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -1.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -2.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 30  1  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68863091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx9AAAHgBQAAABrAzBnwYz9vfIFACoAydydACCiCkhIqQJmKE+7LiNLrLE+duENCpu1hvK6je00BMOIkABAgACQABEgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]propyl]pyrrolidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-4-quinazolinyl]amino]propyl]-2-pyrrolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]amino]propyl]pyrrolidin-2-one

> <PUBCHEM_IUPAC_NAME>
1-[3-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]amino]propyl]pyrrolidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]propyl]pyrrolidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]propyl]-2-pyrrolidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25BrN4O3/c1-30-19-13-17-18(14-20(19)31-2)26-22(15-6-8-16(24)9-7-15)27-23(17)25-10-4-12-28-11-3-5-21(28)29/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
AQLPZLJEESTAQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
484.11100

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25BrN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
485.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCCCN4CCCC4=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCCCN4CCCC4=O)OC

> <PUBCHEM_CACTVS_TPSA>
76.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.11100

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
16  17  8
17  18  8
17  19  8
18  21  8
19  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  16  8
7  20  8
8  18  8
8  20  8

$$$$