10993014
  -OEChem-04232417372D

 51 52  0     1  0  0  0  0  0999 V2000
    3.0112   -0.4110    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.0016    1.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319    2.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7146   -1.9768    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.2146    0.2138    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.6162   -0.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911   -0.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8136   -1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6156   -1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8381   -0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7146   -2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6485    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    2.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    0.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936   -1.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6757   -2.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526    0.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560    0.4828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7535   -2.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2356   -1.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3967   -0.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246   -0.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -2.8692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   -3.5594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   -0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071    0.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175    1.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899    1.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2706   -4.0138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176   -3.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8906   -2.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491   -0.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    2.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296    3.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    4.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447    3.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    3.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    2.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  8  6  1  6  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10993014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
412

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgBQAAABrCzBmAYyxoPABACIAiVSUACCCAAlIgQAiIEObOgMZjbE9JuUMWhm9hnI65eY2SOeCBAAEgAIAAgQIAAkABAAEAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-<I>N</I>-[(6<I>R</I>)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide

> <PUBCHEM_IUPAC_NAME>
5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-N-[(6R)-1-ethyl-4-methyl-1,4-diazepan-6-yl]-2-methoxy-4-(methylamino)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/t12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DALSFUWTAOKVTF-GFCCVEGCSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
398.13174

> <PUBCHEM_MOLECULAR_FORMULA>
C17H27BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
399.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC(C1)NC(=O)C2=CC(=C(C=C2OC)NC)Br)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(C[C@H](C1)NC(=O)C2=CC(=C(C=C2OC)NC)Br)C

> <PUBCHEM_CACTVS_TPSA>
56.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.13174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
8  6  6

$$$$