100029273
  -OEChem-08092309332D

 69 70  0     1  0  0  0  0  0999 V2000
    3.7320    0.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    5.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2896    8.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    6.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327    7.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    5.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    6.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    5.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275    6.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631    8.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6 35  1  0  0  0  0
  6 69  1  0  0  0  0
 11  7  1  1  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 17  1  0  0  0  0
 22  8  1  6  0  0  0
  8 55  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 24  1  0  0  0  0
 10 29  1  0  0  0  0
 10 62  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 63  1  0  0  0  0
 31 34  2  0  0  0  0
 31 64  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100029273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYywIPAAgCIAiVSUACCAAAhAgAIiIGIbMgIdjLAkbGUcAhk1iHI2YeY2CMOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,5-dioxopyrrol-1-yl)-N-[(1S)-1-[[(1S)-2-[4-(hydroxymethyl)anilino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,5-dioxo-1-pyrrolyl)-N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,5-dioxopyrrol-1-yl)-<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

> <PUBCHEM_IUPAC_NAME>
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,5-bis(oxidanylidene)pyrrol-1-yl]-N-[(2S)-1-[[(2S)-1-[[4-(hydroxymethyl)phenyl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-[[(1S)-2-keto-1-methyl-2-(4-methylolanilino)ethyl]carbamoyl]-2-methyl-propyl]-6-maleimido-hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34N4O6/c1-16(2)23(28-20(31)7-5-4-6-14-29-21(32)12-13-22(29)33)25(35)26-17(3)24(34)27-19-10-8-18(15-30)9-11-19/h8-13,16-17,23,30H,4-7,14-15H2,1-3H3,(H,26,35)(H,27,34)(H,28,31)/t17-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DAMSURYLURICHN-SBUREZEXSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
486.24783482

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
486.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCCN2C(=O)C=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN2C(=O)C=CC2=O

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.24783482

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
29  30  8
29  31  8
30  33  8
31  34  8
32  33  8
32  34  8
11  7  5
22  8  6

$$$$
