156015177
  -OEChem-04242409472D

 82 87  0     1  0  0  0  0  0999 V2000
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   12.0817   -3.2671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6701   -0.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420   -0.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4701    0.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0624    0.7671    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6492   -2.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -2.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7983    0.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6605    0.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1964    2.2671    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.2779   -0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0624    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3303    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3303    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1964    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2022    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1964    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5303    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4061    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5381    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4838    0.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4436    2.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
156015177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/8YAAAAAAAAAAAAAAEAAAAAAAAAA8eLECAAAAAACx0AAAHwAYAAAADQjBmhQ/0JfIEADqGjV3dAiCgCk1EqAJ2CEodNiIaLrA3dGUJQholgLIyacYicCOwAACQAAQAACAAASAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H35F3N8O2/c1-3-4-7-33(41-42-33)16-31(46)44-10-8-43(9-11-44)20-24-12-27(34(35,36)37)15-28(13-24)40-32(47)25-5-6-30-23(2)19-45(21-26(30)14-25)29-17-38-22-39-18-29/h1,5-6,12-15,17-18,22-23H,4,7-11,16,19-21H2,2H3,(H,40,47)

> <PUBCHEM_IUPAC_INCHIKEY>
QZBJIPGACUJRSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
644.28350688

> <PUBCHEM_MOLECULAR_FORMULA>
C34H35F3N8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
644.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC2=C1C=CC(=C2)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)CN4CCN(CC4)C(=O)CC5(N=N5)CCC#C)C6=CN=CN=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CC2=C1C=CC(=C2)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)CN4CCN(CC4)C(=O)CC5(N=N5)CCC#C)C6=CN=CN=C6

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
644.28350688

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <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  42  8
12  46  8
13  43  8
13  46  8
20  29  3
25  26  8
25  31  8
26  32  8
28  36  8
28  37  8
31  35  8
32  34  8
33  42  8
33  43  8
34  35  8
36  38  8
37  39  8
38  41  8
39  41  8

$$$$
