24855339
  -OEChem-04262409502D

 48 51  0     1  0  0  0  0  0999 V2000
    2.0000   -1.7323    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    2.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -0.2824    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3241   -2.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    1.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -1.7723    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4754   -0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074   -0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   -3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306   -1.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701   -0.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8167   -0.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4261   -0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8076   -1.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169   -2.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -1.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    0.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -4.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988    3.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -3.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    1.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    1.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    3.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    4.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    3.7522    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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  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>
24855339

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(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)25-7-6-22-17(11-25)13-4-3-5-14(21)8-13/h3-5,8-10,12,17,22H,6-7,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CRNOEFZPIIHKMY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <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)N3CCNC(C3)C4=CC(=CC=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCNC(C3)C4=CC(=CC=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
59.5

> <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>
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

$$$$