56553901
  -OEChem-05082417412D

 56 59  0     1  0  0  0  0  0999 V2000
   13.0100    3.8255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773    0.1469    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1301   -0.5155    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -0.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7773    1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7884    1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9564   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2745    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7084    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1450    1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7056    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5789    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1395    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5761    2.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3697    1.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    1.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9583   -1.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5250   -0.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150    1.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    1.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5019   -1.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -1.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454    1.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    0.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2127   -0.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8713    0.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5268    1.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0548    0.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2297    3.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7577    2.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -3.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    0.5063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.7350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  2  0  0  0  0
  8 21  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56553901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAACx9AAAHgIQAAAADA7BniYz9vdIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9uUNCpuwBvK6Cew0BMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimethoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[4-(4-chlorobenzyl)-1,4-diazepan-1-yl]-6,7-dimethoxy-quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26ClN5O2/c1-29-19-12-17-18(13-20(19)30-2)25-22(26-21(17)24)28-9-3-8-27(10-11-28)14-15-4-6-16(23)7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FABHEXKBDVVOHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
427.1775028

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCN(CC3)CC4=CC=C(C=C4)Cl)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCN(CC3)CC4=CC=C(C=C4)Cl)N)OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.1775028

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  18  8
16  19  8
17  20  8
17  22  8
18  23  8
19  24  8
20  21  8
20  25  8
22  26  8
23  27  8
24  27  8
25  28  8
26  28  8
6  15  8
6  17  8
7  15  8
7  21  8

$$$$