71463554
  -OEChem-04242409022D

 67 71  0     0  0  0  0  0  0999 V2000
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    7.1962   -0.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71463554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
839

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACx9AAAHwAQAAAADAzhnhY/1vbIFACoAzV3dACCiCk1IqAJ2KE+bNiOLrLE/duHPSjs1BPI6ae4yMCOiEACQAASAAAQgASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[2-[4-(2-aminoethoxy)anilino]-6-quinazolinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[2-[[4-(2-azanylethoxy)phenyl]amino]quinazolin-6-yl]-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H26F3N5O2/c1-19-5-7-25(37-29(40)21-3-2-4-23(16-21)31(32,33)34)17-27(19)20-6-12-28-22(15-20)18-36-30(39-28)38-24-8-10-26(11-9-24)41-14-13-35/h2-12,15-18H,13-14,35H2,1H3,(H,37,40)(H,36,38,39)

> <PUBCHEM_IUPAC_INCHIKEY>
PVCFUSCWDDWVIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
557.20385958

> <PUBCHEM_MOLECULAR_FORMULA>
C31H26F3N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
557.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CC4=CN=C(N=C4C=C3)NC5=CC=C(C=C5)OCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CC4=CN=C(N=C4C=C3)NC5=CC=C(C=C5)OCCN

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
557.20385958

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
11  13  8
11  14  8
12  15  8
12  18  8
13  20  8
14  17  8
15  16  8
16  19  8
16  24  8
17  21  8
18  22  8
19  22  8
20  21  8
27  29  8
27  31  8
28  32  8
28  33  8
29  30  8
30  34  8
31  36  8
32  37  8
33  38  8
34  36  8
35  37  8
35  38  8
7  19  8
7  25  8
8  24  8
8  25  8

$$$$
