60956
  -OEChem-05102401132D

 68 74  0     1  0  0  0  0  0999 V2000
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    8.0614    4.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281    3.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979   -5.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982   -0.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6077   -1.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1801    3.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3335   -0.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20  2  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8WJECAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCiCAhIiAAmCF+7NgNZvbE8JuWeCrm5hnL+Qew0PMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(18S)-18-ethyl-18-hydroxy-2-[(4-methyl-1-piperazinyl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(18<I>S</I>)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.0<SUP>3,12</SUP>.0<SUP>5,10</SUP>.0<SUP>15,24</SUP>.0<SUP>17,22</SUP>]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

> <PUBCHEM_IUPAC_NAME>
(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-oxidanyl-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazino)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/t28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RVFGKBWWUQOIOU-NDEPHWFRSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
518.21653469

> <PUBCHEM_MOLECULAR_FORMULA>
C28H30N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
518.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OCCO6)CN7CCN(CC7)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OCCO6)CN7CCN(CC7)C)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.21653469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
10  16  8
10  27  8
11  12  8
11  16  8
12  22  8
14  23  8
17  21  8
17  23  8
20  2  6
21  26  8
22  27  8
22  31  8
27  32  8
31  34  8
32  35  8
34  35  8
7  14  8
7  26  8

$$$$