9824461
  -OEChem-04252403562D

 47 50  0     1  0  0  0  0  0999 V2000
    2.0000   -0.0886    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.5003    2.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857    0.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -1.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374    0.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235   -1.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    1.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609   -0.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7384   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9358    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3856   -3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2055    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330    3.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4752    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657    0.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668   -0.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    0.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997    1.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154    1.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -2.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -2.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   -3.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6546   -4.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -3.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -1.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    2.4559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822    3.9155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    2.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    4.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6132    1.9675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0797    2.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    3.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 23  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 24  2  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9824461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAWAAAAA8QAAABAAAAACB8AAAHgBAAAABrCjBnwY/2JcMFACoAzb3bACCgC0xEqQJ2CE4dLiIaPLAmZGUIAhsgALIyje8kcIOAAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-[(4S)-8-bromo-2-methyl-6-(2-pyridyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4S)-8-bromo-2-methyl-6-(2-pyridinyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-[(4<I>S</I>)-8-bromo-2-methyl-6-pyridin-2-yl-4<I>H</I>-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

> <PUBCHEM_IUPAC_NAME>
methyl 3-[(4S)-8-bromo-2-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-[(4S)-8-bromanyl-2-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(4S)-8-bromo-2-methyl-6-(2-pyridyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propionic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19BrN4O2/c1-13-12-26-18-8-6-14(22)11-15(18)20(16-5-3-4-10-23-16)25-17(21(26)24-13)7-9-19(27)28-2/h3-6,8,10-12,17H,7,9H2,1-2H3/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GHUYIIGPWBMOGY-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
438.06914

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
439.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN2C3=C(C=C(C=C3)Br)C(=NC(C2=N1)CCC(=O)OC)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN2C3=C(C=C(C=C3)Br)C(=N[C@H](C2=N1)CCC(=O)OC)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.06914

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  12  8
11  17  8
12  18  8
15  16  8
17  21  8
18  22  8
19  24  8
21  22  8
24  25  8
25  27  8
26  27  8
4  15  8
4  9  8
6  16  8
6  9  8
7  19  8
7  26  8
8  10  5

$$$$