71717270
  -OEChem-05102410072D

 54 61  0     1  0  0  0  0  0999 V2000
    7.5253    2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2975   -1.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1246    0.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -0.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -1.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    0.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4020   -0.1401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2619    1.3346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6609    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3156   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644   -3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988   -3.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    3.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    3.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2548    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8558    1.4143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5838   -1.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9689   -1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7616   -0.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7991   -1.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -2.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -2.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2919   -2.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884    3.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171   -3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6910   -0.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0486   -3.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009   -4.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5769    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 42  1  0  0  0  0
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  3 50  1  0  0  0  0
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  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  6  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 19 27  2  0  0  0  0
 20 28  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 29  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  1  0  0  0  0
 25 45  1  0  0  0  0
 27 32  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  1  0  0  0  0
 28 47  1  0  0  0  0
 29 33  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71717270

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
886

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLFiQAwYMAABYAWAFix/gAAHgAQCAAADEzhngYywPPMFgCoAyVyVACCgCQlEiAI2KE4dNgLcPLAlZGeYQhnhgDbyQf8icCeyAACQAASACCQAASAACQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(15S,16R,18S)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(15S,16R,18S)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(15<I>S</I>,16<I>R</I>,18<I>S</I>)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1<SUP>15,18</SUP>.0<SUP>2,6</SUP>.0<SUP>7,27</SUP>.0<SUP>8,13</SUP>.0<SUP>19,26</SUP>.0<SUP>20,25</SUP>]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

> <PUBCHEM_IUPAC_NAME>
(15S,16R,18S)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(15S,16R,18S)-16-(hydroxymethyl)-15-methyl-16-oxidanyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(15S,16R,18S)-16-hydroxy-15-methyl-16-methylol-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25-,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UIARLYUEJFELEN-LGIRGXTLSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
439.15320616

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12[C@@](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.15320616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  34  6
12  13  8
12  14  8
13  17  8
14  20  8
14  21  8
17  22  8
17  23  8
18  20  8
18  25  8
19  23  8
19  27  8
9  2  6
20  28  8
21  22  8
23  29  8
25  30  8
27  32  8
28  31  8
29  33  8
30  31  8
32  33  8
5  12  8
5  18  8
6  13  8
6  19  8
8  15  6

$$$$