67602789
  -OEChem-05211310172D

 48 51  0     1  0  0  0  0  0999 V2000
    8.9733    1.7624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.7074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -2.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -1.2174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1951   -2.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -2.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0900    0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104   -0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400   -1.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -2.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -2.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -0.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -1.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -2.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -3.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    0.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9314   -1.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437   -1.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    0.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  2  0  0  0  0
  6 24  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67602789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADC7BniY39vfIFACgAyZjZACCiCkxJ6AJ2KA+7piNbqLF+9uUNCpu0BvK6Cew0JMOIEABIgACQABAgAJEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_NAME>
4-[2-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(3-chlorophenyl)piperazino]-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21ClN4O2/c1-26-18-9-15-16(10-19(18)27-2)23-12-24-20(15)25-7-6-22-11-17(25)13-4-3-5-14(21)8-13/h3-5,8-10,12,17,22H,6-7,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GOAAGEQDYKNQHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
384.135304

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
384.85934

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCNCC3C4=CC(=CC=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCNCC3C4=CC(=CC=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.135304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  15  8
12  16  8
13  14  8
14  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  23  8
21  25  8
22  25  8
6  13  8
6  24  8
7  17  8
7  24  8
8  12  3

$$$$