153541851
  -OEChem-08092309332D

 69 70  0     1  0  0  0  0  0999 V2000
    5.3147    1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    4.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    7.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -5.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -3.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9750   -4.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090   -3.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    6.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -3.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -4.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    5.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -4.3318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7788   -4.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -5.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    5.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    7.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -4.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    7.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -7.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -7.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -4.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -7.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090   -4.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    4.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    4.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    4.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    4.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    3.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    2.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    5.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    6.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    2.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    3.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079   -4.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668   -4.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -4.9395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    1.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    6.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    7.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    0.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -0.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894   -1.9395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9909   -1.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759   -6.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -6.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -3.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759   -1.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759   -7.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -7.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444   -5.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6415   -5.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -8.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5119   -4.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 28  2  0  0  0  0
  6 33  2  0  0  0  0
  7 38  1  0  0  0  0
  7 69  1  0  0  0  0
  8 38  2  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 19 10  1  6  0  0  0
 10 28  1  0  0  0  0
 10 52  1  0  0  0  0
 11 21  1  0  0  0  0
 11 29  1  0  0  0  0
 11 53  1  0  0  0  0
 12 25  1  0  0  0  0
 12 36  1  0  0  0  0
 12 62  1  0  0  0  0
 13 30  1  0  0  0  0
 13 33  1  0  0  0  0
 13 63  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 31  2  0  0  0  0
 22 32  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 34  1  0  0  0  0
 31 60  1  0  0  0  0
 32 35  2  0  0  0  0
 32 61  1  0  0  0  0
 34 37  2  0  0  0  0
 34 64  1  0  0  0  0
 35 37  1  0  0  0  0
 35 65  1  0  0  0  0
 36 38  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
153541851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
911

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCIPAAgCIAiHSGACCAAAgAAAIiIGIAMgKYDKAkTGUIAAgliCYiYcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2S)-2-[[2-[[2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(2<I>S</I>)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(2S)-2-[2-[2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(2S)-2-[[2-[[2-(6-maleimidohexanoylamino)acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N5O8/c31-19(9-5-2-6-12-30-22(34)10-11-23(30)35)26-14-20(32)27-15-21(33)29-18(25(38)28-16-24(36)37)13-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,18H,2,5-6,9,12-16H2,(H,26,31)(H,27,32)(H,28,38)(H,29,33)(H,36,37)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DWPLKZYCOGLRPC-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
529.21726296

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N5O8

> <PUBCHEM_MOLECULAR_WEIGHT>
529.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)NC(=O)CNC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)CNC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O

> <PUBCHEM_CACTVS_TPSA>
191

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
529.21726296

> <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>
19  10  6
22  31  8
22  32  8
31  34  8
32  35  8
34  37  8
35  37  8

$$$$
