6440491
  -OEChem-04242408262D

 57 61  0     1  0  0  0  0  0999 V2000
    7.1278    1.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -0.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -1.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173   -1.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477   -0.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    1.2817    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3294    0.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485   -2.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762   -4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.2817    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3406    0.6939    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7226    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -0.1623    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8406    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713   -1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753    3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -2.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368    2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500   -3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -0.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    0.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    2.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    1.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    0.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822    2.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    3.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    2.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    3.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    3.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    3.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    4.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -2.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    4.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264    2.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    3.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8471    2.6322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299   -1.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247   -4.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7699   -3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 46  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8 30  1  0  0  0  0
  8 32  1  0  0  0  0
  8 55  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  2  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 24  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  2  0  0  0  0
 21 28  2  0  0  0  0
 21 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 30  1  0  0  0  0
 26 48  1  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
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
874

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLFgAA8QAAAAAAAAFgBwAAAHgAUCAAADhzhngY/0JfZkgCoAzV3dAKCgC2xEqAp2YH4dNiKeDLAmbGUYAhslQLYyae42eOPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(14E)-9-(1,1-dimethylallyl)-11-hydroxy-14-(1H-imidazol-5-ylmethylene)-2-methoxy-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(14<I>E</I>)-11-hydroxy-14-(1<I>H</I>-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0<SUP>1,13</SUP>.0<SUP>3,8</SUP>]hexadeca-3,5,7-triene-12,15-dione

> <PUBCHEM_IUPAC_NAME>
(14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(14E)-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-11-oxidanyl-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(14E)-9-(1,1-dimethylallyl)-11-hydroxy-14-(1H-imidazol-5-ylmethylene)-2-methoxy-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+

> <PUBCHEM_IUPAC_INCHIKEY>
HHLNXXASUKFCCX-LICLKQGHSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
435.19065430

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C=C)C12CC(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C25)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C=C)C12CC(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.19065430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  10  3
10  12  3
14  16  8
14  23  8
16  24  8
15  2  3
23  25  8
24  27  8
25  27  8
30  31  8
8  30  8
8  32  8
9  31  8
9  32  8

$$$$