11953153
  -OEChem-04262423512D

 52 54  0     1  0  0  0  0  0999 V2000
    3.3751   -3.2005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -3.2044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    3.2044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7262    2.2044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7262    2.2044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -1.2956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583   -1.6616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9583    0.0704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -0.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262   -0.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    0.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5961   -0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602    0.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9663   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9663    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -1.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    0.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    0.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -2.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -1.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249    0.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278    0.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -1.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -2.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512    1.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494    0.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726   -1.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3709   -1.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3709    1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726    1.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -2.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -2.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 33  1  0  0  0  0
  8 33  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 16 13  1  6  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 29  1  0  0  0  0
 14 31  2  0  0  0  0
 15 30  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 29  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11953153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7scAAAAAAAAAAAAAAAAAAAAAAAAAsWLAAAAAAAACxgAAAHwAQAAAADCjBnxQBkJdIEACoAwdwdACAgCkhAKABGKE4RBiAaBpAyNEUBAhoFgLISCIcAQAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxo-butyl]-5,5-difluoro-piperidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-2-piperidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>S</I>)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5<I>H</I>-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one

> <PUBCHEM_IUPAC_NAME>
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2S)-2-azanyl-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxidanylidene-butyl]-5,5-bis(fluoranyl)piperidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-keto-butyl]-5,5-difluoro-2-piperidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/t9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZWPRRQZNBDYKLH-VIFPVBQESA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
489.14110016

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19F8N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
489.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1=O)CC(CC(=O)N2CCC3=C(C2)N=C(N=C3C(F)(F)F)C(F)(F)F)N)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1=O)C[C@H](CC(=O)N2CCC3=C(C2)N=C(N=C3C(F)(F)F)C(F)(F)F)N)(F)F

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.14110016

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
16  13  6
14  29  8
14  31  8
15  30  8
15  31  8
28  29  8
28  30  8

$$$$