153352098
  -OEChem-08092309332D

 60 61  0     1  0  0  0  0  0999 V2000
    3.7320    1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    7.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    7.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    7.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    7.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6 32  1  0  0  0  0
  6 60  1  0  0  0  0
 11  7  1  1  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
 16  8  1  6  0  0  0
  8 43  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 21  1  0  0  0  0
 10 24  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
153352098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYywIPAAgCIAiVSUACCAAAhAgAIiIGIbMgIdjrA0bGUcAhk1iHI2YeQ0CMOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(1S)-2-[4-(hydroxymethyl)anilino]-1-methyl-2-oxo-ethyl]-3-methyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[3-(2,5-dioxo-1-pyrrolyl)-1-oxopropyl]amino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-<I>N</I>-[(2<I>S</I>)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S)-2-keto-1-methyl-2-(4-methylolanilino)ethyl]-2-(3-maleimidopropanoylamino)-3-methyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N4O6/c1-13(2)20(25-17(28)10-11-26-18(29)8-9-19(26)30)22(32)23-14(3)21(31)24-16-6-4-15(12-27)5-7-16/h4-9,13-14,20,27H,10-12H2,1-3H3,(H,23,32)(H,24,31)(H,25,28)/t14-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NSHZSEBCOJNZHE-XOBRGWDASA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
444.20088463

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCN2C(=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)CCN2C(=O)C=CC2=O

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.20088463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
24  27  8
24  28  8
27  30  8
28  31  8
29  30  8
29  31  8
11  7  5
16  8  6

$$$$
