56554211
  -OEChem-05112407232D

 56 59  0     0  0  0  0  0  0999 V2000
   15.0583    1.1429    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636    1.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -0.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -0.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388    0.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403    1.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636   -1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957   -1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -1.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9233    0.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -2.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 27  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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 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 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 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>
56554211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADC7BniYz9vfIFACgAyZiZACCiCkhJ6AJmKA+7piNLqLF+9uENCpu0BvK6Cew0BMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-[1-[(4-chlorophenyl)methyl]-4-piperidyl]-6,7-dimethoxy-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-[1-[(4-chlorophenyl)methyl]-4-piperidinyl]-6,7-dimethoxyquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-quinazoline-2,4-diamine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26ClN5O2/c1-29-19-11-17-18(12-20(19)30-2)26-22(27-21(17)24)25-16-7-9-28(10-8-16)13-14-3-5-15(23)6-4-14/h3-6,11-12,16H,7-10,13H2,1-2H3,(H3,24,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
NXVAKIUGXJMEDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <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)NC3CCN(CC3)CC4=CC=C(C=C4)Cl)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)NC3CCN(CC3)CC4=CC=C(C=C4)Cl)N)OC

> <PUBCHEM_CACTVS_TPSA>
85.5

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

$$$$