56590678
  -OEChem-04242409492D

 97105  0     1  0  0  0  0  0999 V2000
   12.3881    2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5862   -1.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6632    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -0.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9861   -0.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6701    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955   -0.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3307   -1.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    1.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -1.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -1.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    1.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9103    0.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6386   -0.4260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8614    0.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6514    1.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2198    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9709   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3129    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6280   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3358    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0130   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1691   -0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3293    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9400   -1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6552   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0115   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2697    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4728   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1139    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1154   -3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6367   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0599    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952   -1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3145   -3.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8884    3.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8679    3.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154    1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    1.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6176    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    2.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4466    0.6641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4314    2.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6120    1.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7680   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8720   -2.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0430   -2.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6442    2.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9134   -1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9767   -2.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428   -2.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4138   -1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7664    4.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3365    3.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845   -0.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    0.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    1.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    2.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    0.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    0.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -1.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -1.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -0.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0041    2.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    1.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
 16  2  1  6  0  0  0
  2 39  1  0  0  0  0
  3 33  2  0  0  0  0
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 17  9  1  6  0  0  0
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 10 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 73  1  0  0  0  0
 11 46  1  0  0  0  0
 47 11  1  1  0  0  0
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 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
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 29 33  1  0  0  0  0
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 31 65  1  0  0  0  0
 32 40  1  0  0  0  0
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 38 72  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
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 43 80  1  0  0  0  0
 44 45  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 46  1  0  0  0  0
 45 83  1  0  0  0  0
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 47 86  1  0  0  0  0
 48 49  1  0  0  0  0
 48 87  1  0  0  0  0
 48 88  1  0  0  0  0
 49 50  1  0  0  0  0
 49 89  1  0  0  0  0
 49 90  1  0  0  0  0
 50 52  1  0  0  0  0
 52 91  1  0  0  0  0
 52 92  1  0  0  0  0
 52 93  1  0  0  0  0
 53 54  1  0  0  0  0
 53 95  1  0  0  0  0
 53 96  1  0  0  0  0
 54 55  3  0  0  0  0
 55 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56590678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/+AAAAAAAAAAAAAAAEAAAAWLFgAA0YMEABYAAAFix/gAAHgAYAAAADDzhngYzwPPMFADqGyVyVACCgCQlEiAI2KG4dNgLYPLA1bGfIQhmlgDayQf92cOeyAACQAASACCQAASAACQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N'-methyl-N-[(1S)-3-(3-methyldiazirin-3-yl)-1-(prop-2-ynylcarbamoyl)propyl]butanediamide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N'-methyl-N-[(2S)-4-(3-methyl-3-diazirinyl)-1-oxo-1-(prop-2-ynylamino)butan-2-yl]butanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,6<I>R</I>)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1<SUP>2,6</SUP>.0<SUP>7,28</SUP>.0<SUP>8,13</SUP>.0<SUP>15,19</SUP>.0<SUP>20,27</SUP>.0<SUP>21,26</SUP>]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-<I>N</I>&apos;-methyl-<I>N</I>-[(2<I>S</I>)-4-(3-methyldiazirin-3-yl)-1-oxo-1-(prop-2-ynylamino)butan-2-yl]butanediamide

> <PUBCHEM_IUPAC_NAME>
N'-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N'-methyl-N-[(2S)-4-(3-methyldiazirin-3-yl)-1-oxo-1-(prop-2-ynylamino)butan-2-yl]butanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxidanylidene-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N'-methyl-N-[(2S)-4-(3-methyl-1,2-diazirin-3-yl)-1-oxidanylidene-1-(prop-2-ynylamino)butan-2-yl]butanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[(2S,3R,4R,6R)-16-keto-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N'-methyl-N-[(1S)-3-(3-methyldiazirin-3-yl)-1-(propargylcarbamoyl)propyl]succinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H42N8O6/c1-6-19-42-38(52)25(17-18-40(2)45-46-40)44-29(50)15-16-30(51)47(4)28-20-31-48-26-13-9-7-11-22(26)33-34-24(21-43-39(34)53)32-23-12-8-10-14-27(23)49(36(32)35(33)48)41(3,55-31)37(28)54-5/h1,7-14,25,28,31,37H,15-21H2,2-5H3,(H,42,52)(H,43,53)(H,44,50)/t25-,28+,31+,37+,41-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MISFRZUITLIRNC-DUQYWFJISA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
742.32273109

> <PUBCHEM_MOLECULAR_FORMULA>
C41H42N8O6

> <PUBCHEM_MOLECULAR_WEIGHT>
742.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(N=N1)CCC(C(=O)NCC#C)NC(=O)CCC(=O)N(C)C2CC3N4C5=CC=CC=C5C6=C7C(=C8C9=CC=CC=C9N(C8=C64)C(C2OC)(O3)C)CNC7=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)CCC(=O)N[C@@H](CCC9(N=N9)C)C(=O)NCC#C)OC

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
742.32273109

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
47  11  5
15  25  5
18  58  6
16  2  6
20  21  8
20  22  8
21  23  8
22  27  8
22  28  8
23  29  8
23  30  8
24  27  8
24  32  8
26  30  8
26  34  8
27  35  8
28  29  8
30  38  8
32  40  8
34  42  8
35  41  8
38  43  8
40  41  8
42  43  8
7  20  8
7  24  8
8  21  8
8  26  8
17  9  6

$$$$
