18770841
  -OEChem-04252407222D

 48 51  0     0  0  0  0  0  0999 V2000
    4.5567   -4.4971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    0.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -3.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -4.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -0.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    0.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    0.5776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -1.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -0.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -2.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -2.7235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937   -4.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    3.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -5.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 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>
18770841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIAAAAADA7BniY39vcIFACgAyZjZACCiCkxJ6AJ2CA+7piNbqLF+9uUNCpuwBvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
PSEFPQZGWLHPGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
384.1353036

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
384.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.1353036

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

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

$$$$