137003167
  -OEChem-04242409022D

 47 50  0     0  0  0  0  0  0999 V2000
    3.7320    0.7122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061   -3.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -0.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894   -2.3223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3408   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -1.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -3.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -3.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -0.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915   -0.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -0.9130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2664   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6729   -1.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -2.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785   -3.5284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -5.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5598   -5.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8322    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
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5 25  1  0  0  0  0
  5 47  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  2  0  0  0  0
  8 22  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 18  2  0  0  0  0
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 17 20  2  0  0  0  0
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 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137003167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwIACAAADA7Bniw19vcIEgCoAydzdACCgCkxJaAJ2CAuTtiIbqLD29OUdAhsxhPI2KeQ0OMOwABAYAALAACAAIDAABYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxy-phenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-quinazolinyl]-1-piperazinyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluoranyl-6-oxidanyl-phenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxy-phenyl)quinazolin-4-yl]piperazino]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-5,10-11,29H,1,6-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZRPZPNYZFSJUPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
430.1008098

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17ClF2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCN(CC1)C2=NC=NC3=C(C(=C(C=C32)Cl)C4=C(C=CC=C4F)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCN(CC1)C2=NC=NC3=C(C(=C(C=C32)Cl)C4=C(C=CC=C4F)O)F

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.1008098

> <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>
14  15  8
15  17  8
15  18  8
17  20  8
18  21  8
19  20  8
19  21  8
24  25  8
24  26  8
25  28  8
26  29  8
28  30  8
29  30  8
8  14  8
8  22  8
9  17  8
9  22  8

$$$$
