57654311
  -OEChem-08192221152D

 70 72  0     0  0  0  0  0  0999 V2000
    2.0000   -7.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -8.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    2.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    0.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2602    4.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -2.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202    8.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5001    8.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -8.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2602    7.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -2.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281    4.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -9.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -8.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -7.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -6.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -5.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -5.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -3.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -4.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320   -4.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2602    6.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3941    6.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281    3.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3941    5.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621    3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692    8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4511    8.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7602    9.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602    9.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466  -10.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -9.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -9.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -9.8424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -6.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -7.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -7.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086   -6.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -5.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950   -5.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -3.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950   -3.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4722    6.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8707    7.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821    7.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836    6.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610   -2.2265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7402    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1387    4.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534   -1.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4500    4.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515    3.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912    5.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1421   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406   -0.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840    2.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855    1.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081    0.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066    1.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246   10.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   10.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 30  1  0  0  0  0
  3 35  1  0  0  0  0
  4 32  1  0  0  0  0
  4 36  1  0  0  0  0
  5 28  2  0  0  0  0
  6 31  2  0  0  0  0
  7 33  2  0  0  0  0
  8 34  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 25  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 22  1  0  0  0  0
 11 31  1  0  0  0  0
 11 55  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 62  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 38  2  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57654311

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
895

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAABYAQAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAjhmAYwwIPABACIAiVSUACCAAAhAgAIiIEIZMgLID7A0ZGHIAhitiDayYcYiICOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]propoxy]ethoxy]ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,5-dioxo-1-pyrrolyl)-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(2-oxo-1-azetidinyl)propyl]anilino]propoxy]ethoxy]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,5-dioxopyrrol-1-yl)-<I>N</I>-[2-[2-[3-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]propoxy]ethoxy]ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]propoxy]ethoxy]ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,5-bis(oxidanylidene)pyrrol-1-yl]-N-[2-[2-[3-oxidanylidene-3-[[4-[3-oxidanylidene-3-(2-oxidanylideneazetidin-1-yl)propyl]phenyl]amino]propoxy]ethoxy]ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[2-[3-keto-3-[4-[3-keto-3-(2-ketoazetidin-1-yl)propyl]anilino]propoxy]ethoxy]ethyl]-3-maleimido-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32N4O8/c31-21(9-13-29-24(34)7-8-25(29)35)27-12-16-38-18-17-37-15-11-22(32)28-20-4-1-19(2-5-20)3-6-23(33)30-14-10-26(30)36/h1-2,4-5,7-8H,3,6,9-18H2,(H,27,31)(H,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
BJDLYWUPKGDHCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
528.22201399

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32N4O8

> <PUBCHEM_MOLECULAR_WEIGHT>
528.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)NC(=O)CCOCCOCCNC(=O)CCN3C(=O)C=CC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)NC(=O)CCOCCOCCNC(=O)CCN3C(=O)C=CC3=O

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.22201399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  20  8
19  21  8
20  23  8
21  24  8
22  23  8
22  24  8

$$$$