166635804
  -OEChem-04242409482D

 88 90  0     1  0  0  0  0  0999 V2000
   16.7224   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1244   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0685   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4670    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4534    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8985   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2785   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 42  1  0  0  0  0
  2 34  1  0  0  0  0
  2 43  1  0  0  0  0
  3 31  2  0  0  0  0
  4 38  1  0  0  0  0
  4 44  1  0  0  0  0
  5 35  2  0  0  0  0
  6 39  1  0  0  0  0
  6 76  1  0  0  0  0
  7 41  1  0  0  0  0
  7 45  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  8 62  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 20  1  0  0  0  0
 11 32  1  0  0  0  0
 11 35  1  0  0  0  0
 11 74  1  0  0  0  0
 12 13  2  0  0  0  0
 26 12  1  6  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 22  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 25  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 36  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 29  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 35  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 31  1  0  0  0  0
 26 61  1  0  0  0  0
 27 34  1  0  0  0  0
 27 63  1  0  0  0  0
 28 33  2  0  0  0  0
 28 64  1  0  0  0  0
 29 32  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 38  1  0  0  0  0
 34 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 72  1  0  0  0  0
 37 40  2  0  0  0  0
 37 73  1  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
 40 75  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 44 83  1  0  0  0  0
 44 84  1  0  0  0  0
 44 85  1  0  0  0  0
 45 86  1  0  0  0  0
 45 87  1  0  0  0  0
 45 88  1  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <PUBCHEM_COMPOUND_CID>
166635804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
991

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAEAAAAAAAAAAwYAAAAAAAAAABQAAAHgAYCAAADSzBmAYzBoLABgCKAiFSEAACCAAgIAAIiIGOiIgNZzKGsRqUcCMl1hWLuAec6PwOoAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-azido-N-[4-(3-hydroxy-4-methoxy-phenyl)-3-(3,4,5-trimethoxyphenyl)butyl]-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-azido-N-[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]-6-[[3-(3-methyl-3-diazirinyl)-1-oxopropyl]amino]hexanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-azido-<I>N</I>-[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-azido-N-[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azido-N-[4-(4-methoxy-3-oxidanyl-phenyl)-3-(3,4,5-trimethoxyphenyl)butyl]-6-[3-(3-methyl-1,2-diazirin-3-yl)propanoylamino]hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-azido-N-[4-(3-hydroxy-4-methoxy-phenyl)-3-(3,4,5-trimethoxyphenyl)butyl]-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H43N7O7/c1-31(36-37-31)13-11-28(40)33-14-7-6-8-23(35-38-32)30(41)34-15-12-21(16-20-9-10-25(42-2)24(39)17-20)22-18-26(43-3)29(45-5)27(19-22)44-4/h9-10,17-19,21,23,39H,6-8,11-16H2,1-5H3,(H,33,40)(H,34,41)/t21?,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SGYIZZWETQFYIC-YANBTOMASA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
625.32239674

> <PUBCHEM_MOLECULAR_FORMULA>
C31H43N7O7

> <PUBCHEM_MOLECULAR_WEIGHT>
625.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(N=N1)CCC(=O)NCCCCC(C(=O)NCCC(CC2=CC(=C(C=C2)OC)O)C3=CC(=C(C(=C3)OC)OC)OC)N=[N+]=[N-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(N=N1)CCC(=O)NCCCC[C@@H](C(=O)NCCC(CC2=CC(=C(C=C2)OC)O)C3=CC(=C(C(=C3)OC)OC)OC)N=[N+]=[N-]

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
625.32239674

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
26  12  6
15  16  3
18  27  8
18  28  8
22  36  8
22  37  8
27  34  8
28  33  8
33  38  8
34  38  8
36  39  8
37  40  8
39  41  8
40  41  8

$$$$
