5324072
  -OEChem-05042406152D

 38 39  0     0  0  0  0  0  0999 V2000
    7.1279   -0.5781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4218    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5782    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -2.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    2.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    1.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    1.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293    2.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948    3.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    3.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    2.6641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401   -2.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613   -1.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5324072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAGAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgBEAAABvAzBngYyxvMYFACgAyRiRASCiCAhYCQgmCAtTLgOJmLEsJuFMChkwBHY6heQ0PAOghABAAEilAAEIAIAAkUoAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-2-(2,4,6-tribromo-1,7-dimethoxy-indol-3-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-2-(2,4,6-tribromo-1,7-dimethoxy-3-indolyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-2-(2,4,6-tribromo-1,7-dimethoxyindol-3-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-2-(2,4,6-tribromo-1,7-dimethoxyindol-3-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-2-[2,4,6-tris(bromanyl)-1,7-dimethoxy-indol-3-yl]ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[2-(2,4,6-tribromo-1,7-dimethoxy-indol-3-yl)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17Br3N2O2/c1-18(2)6-5-8-11-9(15)7-10(16)13(20-3)12(11)19(21-4)14(8)17/h7H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
KPTXBOJWIDAMOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
483.88197

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17Br3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
485.01

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1=C(N(C2=C1C(=CC(=C2OC)Br)Br)OC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC1=C(N(C2=C1C(=CC(=C2OC)Br)Br)OC)Br

> <PUBCHEM_CACTVS_TPSA>
26.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.88402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
10  15  8
11  14  8
14  16  8
15  17  8
16  17  8
6  11  8
6  13  8
8  10  8
8  13  8

$$$$