167109626
  -OEChem-06282408372D

 40 44  0     1  0  0  0  0  0999 V2000
    4.6140    4.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    4.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -4.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    3.2861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1290    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    4.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -3.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    1.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    0.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    4.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    4.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -0.7918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    2.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018    1.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    2.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    2.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -2.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -3.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -4.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 10  2  1  1  0  0  0
  2 36  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 25  1  0  0  0  0
  5 40  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 14  1  0  0  0  0
  7 22  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  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 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167109626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC8ZOWcAhm5hHL+QewwPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19S)-7,19-dihydroxy-19-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(19S)-7,19-dihydroxy-19-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(19<I>S</I>)-7,19-dihydroxy-19-methyl-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(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_NAME>
(19S)-7,19-dihydroxy-19-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(19S)-19-methyl-7,19-bis(oxidanyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(19S)-7,19-dihydroxy-19-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14N2O5/c1-19(25)13-6-15-16-10(4-9-5-11(22)2-3-14(9)20-16)7-21(15)17(23)12(13)8-26-18(19)24/h2-6,22,25H,7-8H2,1H3/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
INELCMUAACUTMU-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
350.09027155

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
350.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.09027155

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
13  14  8
13  19  8
19  21  8
10  2  5
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
6  16  8
6  8  8
7  14  8
7  22  8
8  15  8
9  12  8
9  15  8

$$$$
