417662
    alatis_output_mol

 52 54  0  0  1  0  0  0  0  0999 V2000
    4.1091   -8.0429   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -6.7173    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -1.5305    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -7.3210    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -2.8509   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.8238    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.5519   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -6.5353   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -7.0595   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -2.4644    1.3950 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3696   -6.4755   -0.8776 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7753   -2.2802    0.7140 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2292   -1.8619   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -5.5994   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -4.9551   -0.8380 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.7817   -3.9137    1.4895 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2663   -4.4741    0.1252 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7823   -4.4736   -0.4960 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8115   -6.6051   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -2.9646   -0.6926 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0134   -1.9772   -2.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -5.1245    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -3.8847    2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -7.5354   -0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -5.3353   -1.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -5.5793    0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -8.2270   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -9.0098   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -7.6827   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -7.0239    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -5.6494    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -7.2531    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -1.7153    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -1.6701   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -0.4744    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -6.7770    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -7.6438   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -8.2283    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -1.8531   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -3.2417   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -3.4128   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -0.1176    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    0.3227   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -6.8479   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -2.1313    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -6.8416   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -2.6258    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -4.5842   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -4.5782    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -3.7288   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -4.6809    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -4.0304    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  2  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  2  0  0  0  0
  8 44  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10 16  1  0  0  0  0
 10 45  1  0  0  0  0
 11  4  1  0  0  0  0
 11 19  1  0  0  0  0
 11 46  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 47  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 16  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 22 14  2  0  0  0  0
 23 16  1  0  0  0  0
 23 52  1  0  0  0  0
 24 19  2  0  0  0  0
 25 14  1  0  0  0  0
 25 18  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
417662

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
703

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASIAAAAAAAAABgAAAACQAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAICAEAAEgBFBYAIQACUAAFoAALIYPK7PzPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-butenoic acid (4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) ester

>  <PUBCHEM_IUPAC_NAME>
(4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1,5,8a-trimethyl-4-oxidanyl-2,8-bis(oxidanylidene)-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbut-2-enoic acid (4-hydroxy-2,8-diketo-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12+,15+,16-,17-,18-,20-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
DLISCHVYLYGCNV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
362.173

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H26O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
362.422

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C=CC(=O)C2(C(C3C(C(=O)OC3C1O)C)OC(=O)C=C(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2C=CC(=O)C2(C(C3C(C(=O)OC3C1O)C)OC(=O)C=C(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
89.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.173

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

>  <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>
6

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  1  3
12  18  3
14  21  3
10  2  3
13  3  3
7  16  3
8  10  3
9  17  3

> <ALATIS_Standard_InChI>
InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12+,15+,16-,17-,18-,20-/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	25
2	C	26
3	C	18
4	C	21
5	C	16
6	C	17
7	C	20
8	C	23
9	C	24
10	C	12
11	C	14
12	C	9
13	C	15
14	C	22
15	C	8
16	C	13
17	C	11
18	C	10
19	C	19
20	C	7
21	O	4
22	O	6
23	O	3
24	O	5
25	O	2
26	O	1
27	H	49
28	H	48
29	H	47
30	H	51
31	H	50
32	H	52
33	H	38
34	H	40
35	H	39
36	H	44
37	H	43
38	H	42
39	H	36
40	H	34
41	H	35
42	H	37
43	H	41
44	H	46
45	H	31
46	H	33
47	H	28
48	H	27
49	H	32
50	H	30
51	H	29
52	H	45


> <ALATIS_Mixture_Map>

$$$$
