3002977
  -OEChem-10191521242D

 78 82  0     1  0  0  0  0  0999 V2000
    9.9654    3.8403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5994    4.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994   -0.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -3.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190   -3.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    2.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190   -4.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -2.0723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3627   -1.1064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0994    3.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19  7  1  1  0  0  0
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 37 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3002977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oYAAAAAAAAAAAAAAAAAAAWLAAAA8YIAABgAAAAABwAAAHwAYAAAADSjBmxQzEIfMEACqAiNyNACSgAsgAKAdyIE4BIiIKDKA2RGEIAhgngKIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME>
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4-bis(fluoranyl)-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GSNHKUDZZFZSJB-HLMSNRGBSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
513.327917

> <PUBCHEM_MOLECULAR_FORMULA>
C29H41F2N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
513.665546

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.327917

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  39  6
23  33  8
23  34  8
33  35  8
34  36  8
35  37  8
36  37  8
5  18  8
5  20  8
6  18  8
6  8  8
19  7  5
8  20  8
9  38  5

$$$$