7164999
  -OEChem-05132409202D

 71 75  0     1  0  0  0  0  0999 V2000
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    4.6318    0.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -3.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.9065    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2101    2.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8126    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    2.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
7164999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHgQQQAAADCjB3gQ9wfPJkAKoAzV3VHDCgDAxAiAI2bm4ZJiIYPrA0bGUIAholgLIyCcYicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-N3-[(1R)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-4-(benzenesulfonyl)-N1-phenyl-piperazine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-N3-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(benzenesulfonyl)-N1-phenylpiperazine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3-<I>N</I>-[(2<I>R</I>)-1-amino-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-<I>N</I>-phenylpiperazine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
(3S)-3-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-N-phenylpiperazine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-N3-[(2R)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-N1-phenyl-4-(phenylsulfonyl)piperazine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-N'-[(1R)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-4-besyl-N-phenyl-piperazine-1,3-dicarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H30N6O5S/c30-27(36)25(17-20-18-31-24-14-8-7-13-23(20)24)33-28(37)26-19-34(29(38)32-21-9-3-1-4-10-21)15-16-35(26)41(39,40)22-11-5-2-6-12-22/h1-14,18,25-26,31H,15-17,19H2,(H2,30,36)(H,32,38)(H,33,37)/t25-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OUTYEHMQLCDRGW-FTJBHMTQSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
574.19983925

> <PUBCHEM_MOLECULAR_FORMULA>
C29H30N6O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
574.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C(CN1C(=O)NC2=CC=CC=C2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N)S(=O)(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN([C@@H](CN1C(=O)NC2=CC=CC=C2)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N)S(=O)(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
574.19983925

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  27  8
11  28  8
13  17  5
20  23  8
20  24  8
22  26  8
22  27  8
23  29  8
24  30  8
26  28  8
26  32  8
28  34  8
29  33  8
30  33  8
31  37  8
31  38  8
32  35  8
34  36  8
35  36  8
37  39  8
38  40  8
39  41  8
40  41  8
18  9  5

$$$$