70674584
  -OEChem-04252407022D

 62 66  0     1  0  0  0  0  0999 V2000
    9.1888    5.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    3.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    3.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9588    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345   -3.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -4.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408    2.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183   -0.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -3.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0828    3.6841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1728    3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3068    1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3068    3.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089    0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1728    2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408    3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5728    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    4.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724   -0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738   -1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3037   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0628    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9503   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233   -2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5183   -2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053   -3.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -5.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   -3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    1.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0431    2.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0523    3.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    5.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6816    4.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   -0.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295    2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466    1.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5961    1.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3865    3.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5661   -1.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743   -1.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -2.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8842   -3.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -3.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966   -4.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -3.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -4.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -4.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -5.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -5.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -5.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -3.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464   -2.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -3.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 10  2  1  1  0  0  0
  2 47  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 53  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 24  1  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 17 38  1  0  0  0  0
 19 25  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70674584

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
998

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAECAAADEzhngYyzvMYFgCoAzXzXAKCgCAhIiAImCF+bNgJZvbC8ZOWcAhm5hHL+QewwPAOgEABQAAaAAAAgAKAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19S)-8-[(2E)-2-tert-butoxyiminoethyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(19S)-19-ethyl-7,19-dihydroxy-8-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(19<I>S</I>)-19-ethyl-7,19-dihydroxy-8-[(2<I>E</I>)-2-[(2-methylpropan-2-yl)oxyimino]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME>
(19S)-19-ethyl-7,19-dihydroxy-8-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(19S)-19-ethyl-8-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]ethyl]-7,19-bis(oxidanyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(19S)-8-[(2E)-2-tert-butyloximinoethyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N3O6/c1-5-26(33)18-11-20-22-14(12-29(20)23(31)17(18)13-34-24(26)32)10-16-15(8-9-27-35-25(2,3)4)21(30)7-6-19(16)28-22/h6-7,9-11,30,33H,5,8,12-13H2,1-4H3/b27-9+/t26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WWGRVPYRIPGMDW-CNRPVLOSSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
477.18998559

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
477.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CC=NOC(C)(C)C)O)N=C4C3=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5C/C=N/OC(C)(C)C)O)N=C4C3=C2)O

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.18998559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  14  8
11  17  8
12  17  8
14  18  8
15  16  8
15  22  8
10  2  5
22  23  8
23  24  8
23  26  8
24  27  8
26  28  8
27  30  8
28  30  8
7  12  8
7  18  8
8  16  8
8  24  8

$$$$