107926
  -OEChem-04252406012D

 46 49  0     1  0  0  0  0  0999 V2000
    4.3107    4.0013    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    3.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -2.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    1.4695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -1.1007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    0.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2994   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0475    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    3.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122   -3.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    3.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045   -2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077   -0.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -0.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545   -0.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045    0.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891    0.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    1.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390    2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -0.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    1.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    2.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -4.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   -4.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -3.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -3.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -4.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -4.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519   -2.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338   -2.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8571   -2.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  6  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWLAAAAwAAAABYAAAACxwAAAHgBAAAABrGzBngQ32JcMFACoAyXzfASCgC03EqQJ2AG4fOiKbnrA/bmXMYhuhgLY63e8yCCOAAAAAAECgAAAAAAAAgUAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl (7S)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(7S)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl (7<I>S</I>)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.0<SUP>2,6</SUP>.0<SUP>7,11</SUP>]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
tert-butyl (7S)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl (7S)-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S)-14-bromo-12-keto-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LWUDDYHYYNNIQI-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
417.06880

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC=C4Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)C1=C2[C@@H]3CCCN3C(=O)C4=C(N2C=N1)C=CC=C4Br

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.06880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  14  8
15  16  8
15  19  8
16  20  8
19  22  8
20  23  8
22  23  8
6  12  8
6  17  8
7  14  8
7  17  8
8  27  6

$$$$