71165134
  -OEChem-05112418332D

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M  END
> <PUBCHEM_COMPOUND_CID>
71165134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHwAUAAAADAzBnw4z9vcIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChuwBPY6CeQwCAOAAAAAAAKEAAAAAAAABQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]phenyl]hydroxylamine

> <PUBCHEM_IUPAC_CAS_NAME>
O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl]phenyl]hydroxylamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>O</I>-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]phenyl]hydroxylamine

> <PUBCHEM_IUPAC_NAME>
O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]phenyl]hydroxylamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O-[2-[6-fluoranyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]phenyl]hydroxylamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazino]quinazolin-2-yl]phenyl]hydroxylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24FN5O2/c1-32-23-9-5-3-7-21(23)30-12-14-31(15-13-30)25-19-16-17(26)10-11-20(19)28-24(29-25)18-6-2-4-8-22(18)33-27/h2-11,16H,12-15,27H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RTNIOJOLAMSGAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
445.19140319

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=C3C=C(C=C4)F)C5=CC=CC=C5ON

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=C3C=C(C=C4)F)C5=CC=CC=C5ON

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.19140319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  15  8
14  16  8
14  17  8
15  18  8
15  20  8
16  21  8
17  22  8
18  23  8
20  26  8
21  24  8
22  24  8
23  27  8
25  28  8
25  29  8
26  27  8
28  31  8
29  32  8
31  33  8
32  33  8
6  13  8
6  19  8
7  18  8
7  19  8

$$$$