132916117
  -OEChem-04242409492D

 90 98  0     1  0  0  0  0  0999 V2000
   11.3172    1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -2.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5924   -0.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764    0.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -0.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152   -1.4415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5992    0.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246   -0.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2599   -1.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715    0.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -0.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    0.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8394   -0.4254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5677   -1.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7906   -0.5907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5806    0.5405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1489    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2420   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5572   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2649   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9422   -2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0982   -1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2585    1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8692   -2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5843   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9406   -0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1989    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4020   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -3.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9753   -0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0430    2.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0446   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9890    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6244   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2781   -4.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2437   -4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8175    2.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7971    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013   -1.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606    1.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1680    0.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4993   -1.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8012   -3.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9722   -2.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5506   -2.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541    2.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9670   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5733    1.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8425   -2.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7939   -4.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3416   -5.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6955    3.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4136   -0.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6063    1.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  1  6  0  0  0
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 48 87  1  0  0  0  0
 49 50  1  0  0  0  0
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 50 51  3  0  0  0  0
 51 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132916117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAEAAAAWLFgAA0YMEABYAAAFix/gAAHgAYAAAADDzhngYzwPPMFADqGyVyVAiCgCQlEiAI2KE4dNgLYPLA1ZGfIQhmlgDayQf92cOeyAACQAASACCQAASAACQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-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-butanediamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-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'-methylbutanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-<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;-methylbutanediamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-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'-methylbutanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-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-butanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-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-succinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H39N7O5/c1-5-6-17-39(42-43-39)18-19-40-28(47)15-16-29(48)44(3)27-20-30-45-25-13-9-7-11-22(25)32-33-24(21-41-37(33)49)31-23-12-8-10-14-26(23)46(35(31)34(32)45)38(2,51-30)36(27)50-4/h1,7-14,27,30,36H,6,15-21H2,2-4H3,(H,40,47)(H,41,49)/t27-,30-,36-,38+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KTTLTTDDOPSDQD-ZOPJARKFSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
685.30126737

> <PUBCHEM_MOLECULAR_FORMULA>
C39H39N7O5

> <PUBCHEM_MOLECULAR_WEIGHT>
685.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)CCC(=O)NCCC9(N=N9)CCC#C)OC

> <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)NCCC9(N=N9)CCC#C)OC

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
685.30126737

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
13  23  5
16  54  6
18  19  8
18  20  8
19  21  8
14  2  6
20  25  8
20  26  8
21  27  8
21  28  8
22  25  8
22  30  8
24  28  8
24  32  8
25  33  8
26  27  8
28  36  8
30  38  8
32  40  8
33  39  8
36  41  8
38  39  8
40  41  8
6  18  8
6  22  8
7  19  8
7  24  8
15  8  6

$$$$
