24965990
  -OEChem-04232418052D

 55 59  0     1  0  0  0  0  0999 V2000
    2.0000    2.4657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0458    1.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3186    0.9657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.4657    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5443    2.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0215   -0.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9628   -0.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0514    0.6636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3186    1.9657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5367    2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5618    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5618    0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2195    2.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2195    0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1952   -0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5427   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2699   -1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4437   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165   -2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5746    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0112    0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8435    1.6359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0214    2.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677    3.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5618    2.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573    2.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0214   -0.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573    0.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5618   -0.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    2.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9505    2.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094   -0.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8285   -2.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900   -3.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3672   -2.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -2.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0658   -3.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1943    0.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2204    1.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 31  2  0  0  0  0
  9 32  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  1  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24965990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWLAAAAwYAAABYAAAFgB/AAAHgIIAAAADC7BniQ/1rMIFECqA7V3dASSjC0v9yAZmCG/ftiOZrrF/7udMahszhPY6eeYyECOCCACAAICEAAQQAQABAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(2-triazolyl)phenyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>R</I>)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

> <PUBCHEM_IUPAC_NAME>
[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7R)-4-(5-chloranyl-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JYTNQNCOQXFQPK-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
450.1571017

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23ClN6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
450.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.1571017

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  15  5
18  19  8
18  20  8
19  24  8
2  17  8
2  22  8
20  23  8
21  22  8
21  26  8
22  27  8
23  25  8
24  25  8
26  29  8
27  30  8
29  30  8
31  32  8
6  17  8
6  21  8
7  8  8
7  9  8
8  31  8
9  32  8

$$$$