11158623
  -OEChem-04262411352D

 51 54  0     0  0  0  0  0  0999 V2000
   12.7454    2.3739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3780    2.7347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3846    1.0065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370    2.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    1.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354   -0.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -1.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604   -0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2172    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2172    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8370   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172    0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112    1.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8813    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8813   -0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    1.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    0.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040    2.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040   -0.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733    2.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -0.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154   -1.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   -2.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5692   -0.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4170   -0.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1934    0.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053   -3.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -2.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    1.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    0.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   -2.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -3.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -3.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 15  2  0  0  0  0
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 17 22  1  0  0  0  0
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 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
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 26 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11158623

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAABAAAAAAB0AAAHwAQAAAADAiBnhAywJLIEACoAyVyVACCgCAhAiAImCEwdJgIYPLAkZGUIAhglADIyAcYiMCOiAACQAAQACAQAASAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(2,6-dimethyl-4-pyridyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(2,6-dimethyl-4-pyridyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
LYTVXCQQTLUEQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
423.15584676

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20F3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
423.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=CC(=NC(=C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=CC(=NC(=C4)C)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.15584676

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  16  8
12  19  8
12  21  8
13  14  8
13  15  8
14  16  8
17  19  8
17  22  8
20  26  8
20  27  8
21  25  8
22  25  8
26  28  8
27  29  8
7  28  8
7  29  8
9  10  8
9  15  8

$$$$