637026
  -OEChem-05042418402D

 40 41  0     0  0  0  0  0  0999 V2000
    2.0000   -2.4002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    2.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    0.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -0.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -0.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -2.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -2.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379   -0.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    0.6115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044    2.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179   -2.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2479   -2.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    3.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    3.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    2.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHABQAAABrgjBHgQywPLJkACgAyRiRACCgCAhAiQImaA4ZLgIIOLAkZGEIAhgkADIyhcQgMAPggAAAAECAAAEAAAAAgQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[6-bromo-2-(1,1-dimethylallyl)-1H-indol-3-yl]-N-methyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1<I>H</I>-indol-3-yl]-<I>N</I>-methylethanamine

> <PUBCHEM_IUPAC_NAME>
2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[6-bromanyl-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-bromo-2-(1,1-dimethylallyl)-1H-indol-3-yl]ethyl-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
GQHSCJUTJKLZPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
320.08881

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21BrN2

> <PUBCHEM_MOLECULAR_WEIGHT>
321.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC

> <PUBCHEM_CACTVS_TPSA>
27.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.08881

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  16  8
15  17  8
16  17  8
2  5  8
2  9  8
5  6  8
6  7  8
7  14  8
7  9  8
9  15  8

$$$$