151115
  -OEChem-08092309012D

 54 59  0     1  0  0  0  0  0999 V2000
    8.7817    3.6649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -3.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -0.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758   -3.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -1.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845    0.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989   -1.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8166   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105   -0.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8166    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7413   -1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0845   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6166   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6166    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.5831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1270   -2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577   -2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -3.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8013    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5223    2.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2444   -1.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404   -2.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -1.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256   -0.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2274   -0.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2274    0.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    1.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733   -0.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -4.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -3.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2323   -2.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1584   -2.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101    2.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8493    2.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0490    3.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1953    3.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.3709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132   -0.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    0.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
 21  3  1  1  0  0  0
  3 51  1  0  0  0  0
  4 24  2  0  0  0  0
  5 30  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  7 20  1  0  0  0  0
 11  8  1  6  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 28  2  0  0  0  0
 21 27  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 40  1  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 32  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
950

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAWAAAAA8YIECAAAAAFjx8AAAHwAQCAAADGzhng4yyPNIFgCoAyXyXAKCgCAhAiAAmKF4ZNgJZHbA8JGWcAhm9gDL+QcQgMAOiAACQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(10<I>S</I>,23<I>S</I>)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.0<SUP>2,14</SUP>.0<SUP>4,13</SUP>.0<SUP>6,11</SUP>.0<SUP>20,24</SUP>]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

> <PUBCHEM_IUPAC_NAME>
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10S,23S)-23-azanyl-10-ethyl-18-fluoranyl-19-methyl-10-oxidanyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZVYVPGLRVWUPMP-FYSMJZIKSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
435.15943435

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22FN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
435.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.15943435

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  14  8
12  17  8
12  20  8
16  23  8
17  25  8
19  22  8
19  23  8
20  28  8
22  24  8
25  29  8
28  29  8
21  3  5
6  16  8
6  24  8
7  14  8
7  20  8
11  8  6
9  10  8
9  12  8

$$$$
