11502659
  -OEChem-05112409312D

 50 54  0     1  0  0  0  0  0999 V2000
    5.0981    2.7577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.4897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -0.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727   -1.4209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9444   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7931   -2.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213   -2.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253   -3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -3.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212   -4.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -0.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484   -0.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514   -0.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4139   -1.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0234   -0.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9984   -3.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -2.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720   -1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -2.5948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4623   -4.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836   -4.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165   -5.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8137    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
  8  4  1  1  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 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  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 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  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>
11502659

> <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/AAAHQAQAAAADCjBHhQ98PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhokALIyCcQgMAOwAAAQAASAACAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-tetralin-1-yl]-7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-amine

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-tetralin-1-yl]-[7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19F3N4/c25-24(26,27)19-8-4-12-28-22(19)16-10-11-18-21(13-16)29-14-30-23(18)31-20-9-3-6-15-5-1-2-7-17(15)20/h1-2,4-5,7-8,10-14,20H,3,6,9H2,(H,29,30,31)/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZWWUOVGITRBCLP-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
420.15618111

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19F3N4

> <PUBCHEM_MOLECULAR_WEIGHT>
420.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C2=CC=CC=C2C1)NC3=NC=NC4=C3C=CC(=C4)C5=C(C=CC=N5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](C2=CC=CC=C2C1)NC3=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>
1

> <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
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  5
5  16  8
5  25  8
6  20  8
6  25  8
7  26  8
7  31  8

$$$$