69890187
  -OEChem-05092407392D

 79 82  0     1  0  0  0  0  0999 V2000
    4.0664    0.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1239    0.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2045   -4.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374    3.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488    2.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858   -1.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869    4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993    2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5817    4.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.4743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889   -0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3755    5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5322    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6353   -1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -2.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806   -1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9488   -3.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4868   -2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8993   -4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374   -2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6436   -3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107   -5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  6  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69890187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
756

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQAAAADCzBngY+xvPJlACoAzV3VACCiCAxIiAI2aC+bJgMZuLEsbuUMChm1hHI6AeQwOAOgAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1R)-1-[[acetyl-[(2-methoxyphenyl)methyl]amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-isopropylpiperazin-1-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-propan-2-yl-1-piperazinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1<I>H</I>-indol-3-yl)propan-2-yl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R)-1-[ethanoyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1R)-1-[[acetyl(o-anisyl)amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-isopropylpiperazino)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H41N5O3/c1-22(2)34-15-13-33(14-16-34)21-30(37)32-26(17-25-18-31-28-11-7-6-10-27(25)28)20-35(23(3)36)19-24-9-5-8-12-29(24)38-4/h5-12,18,22,26,31H,13-17,19-21H2,1-4H3,(H,32,37)/t26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HYOJYPJTSQSNKK-AREMUKBSSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
519.32094019

> <PUBCHEM_MOLECULAR_FORMULA>
C30H41N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
519.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CCN(CC1)CC(=O)NC(CC2=CNC3=CC=CC=C32)CN(CC4=CC=CC=C4OC)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CCN(CC1)CC(=O)N[C@H](CC2=CNC3=CC=CC=C32)CN(CC4=CC=CC=C4OC)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
519.32094019

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
21  22  8
21  24  8
22  25  8
22  27  8
25  29  8
27  30  8
28  33  8
28  34  8
29  32  8
30  32  8
33  35  8
34  36  8
35  37  8
36  37  8
15  6  5
8  24  8
8  25  8

$$$$