44259
  -OEChem-04242409012D

 61 68  0     1  0  0  0  0  0999 V2000
    5.4017    2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -1.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6768    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -0.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3444   -1.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239    0.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6522   -0.4260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6650    1.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8750    0.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2334    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6416   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0251   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2833    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290   -3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0735    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088   -1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -3.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020    3.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    3.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -0.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451    2.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.6641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    1.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -0.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8856   -2.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -2.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -2.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099   -3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    3.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270   -1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6578    2.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    0.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    1.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    1.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -2.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -2.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274   -1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783   -3.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261   -4.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    4.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501    3.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  9  2  1  6  0  0  0
  2 31  1  0  0  0  0
  3 26  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
 11  6  1  6  0  0  0
  6 30  1  0  0  0  0
  6 44  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  6  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  2  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  2  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 32  1  0  0  0  0
 25 47  1  0  0  0  0
 27 33  1  0  0  0  0
 27 48  1  0  0  0  0
 28 34  1  0  0  0  0
 28 49  1  0  0  0  0
 29 35  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 35  2  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
901

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLFgAA0YMEABYAAAFix/gAAHgAQAAAADDzhngYywPPMFACoAyVyVACCgCQlEiAI2KE4dNgLYPLA1ZGfIQhmlgDayQf82cOeyAACQAASACCQAASAACQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-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-16-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-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-16-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>R</I>,6<I>R</I>)-3-methoxy-2-methyl-4-(methylamino)-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-16-one

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-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-16-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-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-16-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-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-16-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HKSZLNNOFSGOKW-FYTWVXJKSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
466.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C28H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
466.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)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)NC)OC

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
10  37  6
13  14  8
13  15  8
14  16  8
15  20  8
15  21  8
16  22  8
16  23  8
17  20  8
17  25  8
19  23  8
19  28  8
9  2  6
20  27  8
21  22  8
23  29  8
25  32  8
27  33  8
28  34  8
29  35  8
32  33  8
34  35  8
4  13  8
4  17  8
5  14  8
5  19  8
11  6  6
8  18  5

$$$$
