11683196
  -OEChem-04252407012D

 50 54  0     1  0  0  0  0  0999 V2000
    5.0981    2.7679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.4999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -0.9007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727   -1.4107    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9444   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213   -2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7931   -2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8932   -3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971   -2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7851   -4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6931   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484   -0.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514   -0.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518   -2.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8424   -2.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4139   -1.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0234   -0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720   -1.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492   -4.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2341   -2.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755   -5.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2277   -4.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5 16  2  0  0  0  0
  5 25  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  2  0  0  0  0
  7 26  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11683196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAADx/AAAHQAQAAAADCjBHhQ98PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhokALIyCcQgMAOwAAAQAASAACQAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tetralin-2-yl-7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,2,3,4-tetrahydronaphthalen-2-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,2,3,4-tetrahydronaphthalen-2-yl)-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(1,2,3,4-tetrahydronaphthalen-2-yl)-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,2,3,4-tetrahydronaphthalen-2-yl)-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetralin-2-yl-[7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19F3N4/c25-24(26,27)20-6-3-11-28-22(20)17-8-10-19-21(13-17)29-14-30-23(19)31-18-9-7-15-4-1-2-5-16(15)12-18/h1-6,8,10-11,13-14,18H,7,9,12H2,(H,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
VERFPNHNHDPYSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
420.15618111

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19F3N4

> <PUBCHEM_MOLECULAR_WEIGHT>
420.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=CC=CC=C2CC1NC3=NC=NC4=C3C=CC(=C4)C5=C(C=CC=N5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=CC=CC=C2CC1NC3=NC=NC4=C3C=CC(=C4)C5=C(C=CC=N5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.15618111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  13  8
12  14  8
13  15  8
14  17  8
15  18  8
16  19  8
17  18  8
19  20  8
19  21  8
20  23  8
21  24  8
22  23  8
22  24  8
26  27  8
27  28  8
28  30  8
30  31  8
8  4  3
5  16  8
5  25  8
6  20  8
6  25  8
7  26  8
7  31  8

$$$$