155889591
  -OEChem-08092309332D

 86 87  0     1  0  0  0  0  0999 V2000
    9.4651    3.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651    2.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9651   -0.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4651   -1.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1288   -2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803   -3.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9651    1.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4651   -2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    2.3294    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    2.3294    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9651    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    4.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4651    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4651   -1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9651   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9651   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4597   -2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0584   -3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6676   -3.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8015   -4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551    1.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3451    3.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6551    0.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    2.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5851    3.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    3.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5335    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8825    0.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5728   -0.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0477    0.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3575    1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.7532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5477   -0.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8575    0.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8825   -1.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5728   -1.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3825   -2.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0728   -2.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5477   -1.7887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8575   -1.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2340   -4.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7367   -5.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 25  2  0  0  0  0
  3 27  2  0  0  0  0
  4 34  1  0  0  0  0
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  6 39  1  0  0  0  0
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  8 41  2  0  0  0  0
  9 42  2  0  0  0  0
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 10 22  1  0  0  0  0
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 11 52  1  0  0  0  0
 12 25  1  0  0  0  0
 12 67  1  0  0  0  0
 12 68  1  0  0  0  0
 13 26  1  0  0  0  0
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 13 69  1  0  0  0  0
 14 36  1  0  0  0  0
 14 79  1  0  0  0  0
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 17 25  1  0  0  0  0
 17 46  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 21 26  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 61  1  0  0  0  0
 29 32  2  0  0  0  0
 29 62  1  0  0  0  0
 30 34  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  2  0  0  0  0
 31 65  1  0  0  0  0
 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 33 35  1  0  0  0  0
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 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
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 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 40  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 44  2  0  0  0  0
 43 85  1  0  0  0  0
 44 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155889591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYzwIPABgCIAiVSUACCAAAhAgAIiIGIbMiLdjbAkbGXcAhm9iPa2YeY0SMOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[N-[2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]-4-(hydroxymethyl)anilino]-5-ureido-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(carbamoylamino)-2-[N-[2-[[3-[2-[2-(2,5-dioxo-1-pyrrolyl)ethoxy]ethoxy]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]-4-(hydroxymethyl)anilino]pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(carbamoylamino)-2-[<I>N</I>-[2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-4-(hydroxymethyl)anilino]pentanamide

> <PUBCHEM_IUPAC_NAME>
5-(carbamoylamino)-2-[N-[2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-4-(hydroxymethyl)anilino]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(aminocarbonylamino)-2-[[2-[3-[2-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]-[4-(hydroxymethyl)phenyl]amino]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(N-[2-[3-[2-(2-maleimidoethoxy)ethoxy]propanoylamino]-3-methyl-butanoyl]-4-methylol-anilino)-5-ureido-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H42N6O9/c1-19(2)26(33-23(37)11-14-43-16-17-44-15-13-34-24(38)9-10-25(34)39)28(41)35(21-7-5-20(18-36)6-8-21)22(27(30)40)4-3-12-32-29(31)42/h5-10,19,22,26,36H,3-4,11-18H2,1-2H3,(H2,30,40)(H,33,37)(H3,31,32,42)

> <PUBCHEM_IUPAC_INCHIKEY>
FUIUTNYVVFCDIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
618.30132694

> <PUBCHEM_MOLECULAR_FORMULA>
C29H42N6O9

> <PUBCHEM_MOLECULAR_WEIGHT>
618.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)N(C1=CC=C(C=C1)CO)C(CCCNC(=O)N)C(=O)N)NC(=O)CCOCCOCCN2C(=O)C=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)N(C1=CC=C(C=C1)CO)C(CCCNC(=O)N)C(=O)N)NC(=O)CCOCCOCCN2C(=O)C=CC2=O

> <PUBCHEM_CACTVS_TPSA>
224

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
618.30132694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
16  18  3
17  19  3
22  28  8
22  29  8
28  31  8
29  32  8
31  33  8
32  33  8

$$$$
