104842
  -OEChem-06282408372D

 49 53  0     1  0  0  0  0  0999 V2000
    5.9302    4.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    4.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -4.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    3.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4452    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    4.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -3.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    1.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    0.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    2.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    2.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142    4.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    4.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -0.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709    1.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    1.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1280    2.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -2.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257   -3.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -4.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 10  2  1  1  0  0  0
  2 42  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 28  1  0  0  0  0
  5 49  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  2  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8ZOWcAhm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19S)-10,19-diethyl-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)-10,19-diethyl-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-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(19<I>S</I>)-10,19-diethyl-7,19-dihydroxy-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)-10,19-diethyl-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_SYSTEMATIC_NAME>
(19S)-10,19-diethyl-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)-10,19-diethyl-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/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FJHBVJOVLFPMQE-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
392.13722174

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.13722174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  17  8
14  16  8
17  21  8
10  2  5
21  23  8
21  25  8
23  27  8
25  28  8
27  29  8
28  29  8
6  16  8
6  8  8
7  13  8
7  23  8
8  15  8
9  14  8
9  15  8

$$$$
