154803602
  -OEChem-08092309332D

 66 66  0     1  0  0  0  0  0999 V2000
    5.4641   -1.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    6.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    6.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.8856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -7.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    6.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    6.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    7.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    7.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.2221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    4.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -4.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -4.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    4.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -4.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    7.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978    7.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -7.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 24  2  0  0  0  0
  3 28  1  0  0  0  0
  3 64  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  2  0  0  0  0
  6 30  2  0  0  0  0
  7 33  2  0  0  0  0
 13  8  1  1  0  0  0
  8 24  1  0  0  0  0
  8 37  1  0  0  0  0
 15  9  1  1  0  0  0
  9 16  1  0  0  0  0
  9 52  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 27  1  0  0  0  0
 11 33  1  0  0  0  0
 11 61  1  0  0  0  0
 12 33  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154803602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQDCAPAAgCIACHSGACAAAAAAAAICIGIAECCQBIAgCAUQAAEFiKQAYGYGQIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methyl-butanoyl]amino]-5-ureido-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5-(carbamoylamino)-2-[[(2R)-2-[[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-5-(carbamoylamino)-2-[[(2<I>R</I>)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-5-(aminocarbonylamino)-2-[[(2R)-2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoylamino]-3-methyl-butanoyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2R)-2-(6-maleimidohexanoylamino)-3-methyl-butanoyl]amino]-5-ureido-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H33N5O7/c1-13(2)18(19(30)24-14(20(31)32)7-6-11-23-21(22)33)25-15(27)8-4-3-5-12-26-16(28)9-10-17(26)29/h9-10,13-14,18H,3-8,11-12H2,1-2H3,(H,24,30)(H,25,27)(H,31,32)(H3,22,23,33)/t14-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WXNPFVBGHOJJLL-KBXCAEBGSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
467.23799841

> <PUBCHEM_MOLECULAR_FORMULA>
C21H33N5O7

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
188

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.23799841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  8  5
15  9  5

$$$$
