130364451
  -OEChem-06192423272D

 69 73  0     1  0  0  0  0  0999 V2000
    6.2000   -2.2709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038   -3.2671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000   -2.2632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7922   -0.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1845    0.7671    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8641   -0.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9204    0.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166   -1.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7826    0.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3185    2.2671    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1845    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3185    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3185    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585    2.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585    0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0506    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6525    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6525    1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0506   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7826   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7816    2.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7951    1.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3966    2.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    1.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240    1.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -1.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9200   -0.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7170   -0.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    0.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -1.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    1.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9385    3.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3185    3.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6985    3.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5657    2.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5657   -0.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860    1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5136   -1.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166    1.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180    1.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -1.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3196   -1.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 32  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 67  1  0  0  0  0
  9 34  2  0  0  0  0
  9 38  1  0  0  0  0
 10 35  1  0  0  0  0
 10 38  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 25  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 28  2  0  0  0  0
 22 57  1  0  0  0  0
 23 26  2  0  0  0  0
 23 58  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  2  0  0  0  0
 29 63  1  0  0  0  0
 30 33  1  0  0  0  0
 30 64  1  0  0  0  0
 31 36  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130364451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx0AAAHwAQAAAADQjBmhQ/0JfIEACoAjV3dACCgCk1EqAJ2CEodNiIaLLA3dGUJQholALIyacYicCOwAACQAAQAACAAASAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-N-[3-[(4-methyl-1-piperazinyl)methyl]-5-(trifluoromethyl)phenyl]-2-(5-pyrimidinyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-<I>N</I>-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1<I>H</I>-isoquinoline-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-N-[3-[(4-methylpiperazino)methyl]-5-(trifluoromethyl)phenyl]-2-(5-pyrimidyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H31F3N6O/c1-19-15-37(25-13-32-18-33-14-25)17-22-11-21(3-4-26(19)22)27(38)34-24-10-20(9-23(12-24)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38)

> <PUBCHEM_IUPAC_INCHIKEY>
YXESXLYKZKCWFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
524.25114412

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31F3N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
524.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC2=C1C=CC(=C2)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)CN4CCN(CC4)C)C5=CN=CN=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CC2=C1C=CC(=C2)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)CN4CCN(CC4)C)C5=CN=CN=C5

> <PUBCHEM_CACTVS_TPSA>
64.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
524.25114412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
10  35  8
10  38  8
11  21  3
13  16  8
13  22  8
16  23  8
22  28  8
23  26  8
24  34  8
24  35  8
25  29  8
25  30  8
26  28  8
29  31  8
30  33  8
31  36  8
33  36  8
9  34  8
9  38  8

$$$$
