4827
  -OEChem-05102422352D

 64 66  0     1  0  0  0  0  0999 V2000
    3.1200    5.9291    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -0.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    4.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -2.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    0.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284   -5.3398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    2.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   -1.0350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6200    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   -2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1822   -4.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   -4.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1822   -5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1284   -3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   -5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -4.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    0.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    2.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    3.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    1.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    0.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    3.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    3.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    3.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    2.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    2.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811    0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1210    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -0.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720   -1.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   -0.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    5.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    4.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396   -1.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381   -2.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    0.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210   -3.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -5.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210   -5.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3320   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 58  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 49  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 50  1  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  7 63  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 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 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 59  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 60  1  0  0  0  0
 28 29  2  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgBQCAABTZzhngY+xvLJlgCoAzV3VACCiCAxIiAI2aA+bJgvNuLEsZuGOCjm1Bnb6Aew0OMOgAAAAgAKAACQAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromo-N-[4-[1-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-1-methyl-ethyl]-1-methyl-cyclohexyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromo-N-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-bromo-<I>N</I>-[4-[2-[[2-hydroxy-3-(1<I>H</I>-indol-4-yloxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-bromo-N-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanyl-N-[4-[2-[[3-(1H-indol-4-yloxy)-2-oxidanyl-propyl]amino]propan-2-yl]-1-methyl-cyclohexyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromo-N-[4-[1-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-1-methyl-ethyl]-1-methyl-cyclohexyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(29)13-24)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
XSAGAZCYTLNCEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
479.17835

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
480.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC(CC1)C(C)(C)NCC(COC2=CC=CC3=C2C=CN3)O)NC(=O)CBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC(CC1)C(C)(C)NCC(COC2=CC=CC3=C2C=CN3)O)NC(=O)CBr

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.17835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
20  2  3
23  24  8
23  25  8
24  26  8
24  27  8
25  28  8
26  29  8
27  30  8
28  29  8
7  26  8
7  30  8

$$$$