54686780
  -OEChem-04262415432D

 71 75  0     1  0  0  0  0  0999 V2000
    8.8480    1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9640   -1.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7141    2.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4625    2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997    2.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657   -1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840    0.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480   -0.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5801   -0.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7141   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    0.5754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9541   -0.9593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4740   -0.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5801    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7141    1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3801   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4740    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3801    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641   -1.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055   -2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2550   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2550    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5735   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3155   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1126   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952   -1.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4307   -1.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6479   -2.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4974   -2.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4495    2.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478   -2.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041   -1.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893   -1.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722   -2.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4217   -3.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336   -2.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3779   -2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137    2.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    2.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908   -0.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908    0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -0.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    1.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    1.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    1.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380   -1.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    0.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -1.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8330    2.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  1 47  1  0  0  0  0
 17  2  1  1  0  0  0
  2 48  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  4 56  1  0  0  0  0
  5 23  1  0  0  0  0
  5 57  1  0  0  0  0
  6 22  2  0  0  0  0
  7 30  1  0  0  0  0
  7 71  1  0  0  0  0
  8 31  2  0  0  0  0
 16  9  1  1  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  1  0  0  0  0
 10 60  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  6  0  0  0
 14 41  1  0  0  0  0
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 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 30  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 32  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 37  1  0  0  0  0
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 35 64  1  0  0  0  0
 36 38  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 38  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54686780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAAAAAAWAAAAAwYIEAAAAAAACBAAAAHgAQCAAADWzBmAQzBoPAAgCIAqFSEAKCAAAgIAAIiIHOCMiJJz6KkTKEcAAv4xOJmQf+/veugAABAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(1-pyrrolidinylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>S</I>,5<I>a</I><I>S</I>,6<I>S</I>,12<I>a</I><I>S</I>)-4-(dimethylamino)-1,6,10,11,12<I>a</I>-pentahydroxy-6-methyl-3,12-dioxo-<I>N</I>-(pyrrolidin-1-ylmethyl)-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(4R,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aS,5aS,6S,12aS)-4-(dimethylamino)-6-methyl-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-N-(pyrrolidinomethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20+,26+,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IKQRPFTXKQQLJF-IRFRORPLSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
527.22676502

> <PUBCHEM_MOLECULAR_FORMULA>
C27H33N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
527.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H]2C[C@H]3[C@H](C(=O)C(=C([C@@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
527.22676502

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
15  1  5
12  39  6
13  40  6
17  2  5
21  25  8
21  27  8
25  30  8
27  32  8
30  33  8
32  33  8
16  9  5

$$$$