58960221
  -OEChem-05072413122D

 51 53  0     0  0  0  0  0  0999 V2000
   10.6766   -4.5173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -1.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -1.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -4.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -4.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  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 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  2  0  0  0  0
  7 24  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  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 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58960221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgIAAAAADA7hniY31vcIFACgAyRjZACCiCkxJqAJ2CA+7piNbqLF+9uWPCruwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[3-(4-allylpiperazin-1-yl)propoxy]-4-chloro-6-methoxy-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-6-methoxy-7-[3-(4-prop-2-enyl-1-piperazinyl)propoxy]quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-6-methoxy-7-[3-(4-prop-2-enylpiperazin-1-yl)propoxy]quinazoline

> <PUBCHEM_IUPAC_NAME>
4-chloro-6-methoxy-7-[3-(4-prop-2-enylpiperazin-1-yl)propoxy]quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-6-methoxy-7-[3-(4-prop-2-enylpiperazin-1-yl)propoxy]quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[3-(4-allylpiperazino)propoxy]-4-chloro-6-methoxy-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25ClN4O2/c1-3-5-23-7-9-24(10-8-23)6-4-11-26-18-13-16-15(12-17(18)25-2)19(20)22-14-21-16/h3,12-14H,1,4-11H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DIIANYRBWPVNCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
376.1666037

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)Cl)OCCCN3CCN(CC3)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)Cl)OCCCN3CCN(CC3)CC=C

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.1666037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
17  19  8
17  20  8
19  23  8
20  21  8
21  22  8
22  23  8
22  24  8
6  21  8
6  25  8
7  24  8
7  25  8

$$$$