PC-Compounds ::= {
{
id {
id cid 174863
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
element {
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29
},
aid2 {
8,
18,
11,
43,
20,
23,
17,
18,
23,
30,
52,
9,
10,
31,
11,
16,
32,
12,
14,
33,
13,
34,
15,
17,
15,
35,
36,
19,
20,
21,
18,
22,
19,
37,
38,
39,
40,
41,
42,
44,
45,
24,
25,
46,
47,
26,
27,
28,
48,
29,
49,
30,
50,
30,
51
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 11,
bottom 16,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 14,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 13,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 39604, 10, -4 },
{ 47822, 10, -4 },
{ 53692, 10, -4 },
{ 82933, 10, -4 },
{ 22374, 10, -4 },
{ 36873, 10, -4 },
{ 2, 10, 0 },
{ 48151, 10, -4 },
{ 45926, 10, -4 },
{ 57161, 10, -4 },
{ 52161, 10, -4 },
{ 6617, 10, -3 },
{ 62161, 10, -4 },
{ 58521, 10, -4 },
{ 68396, 10, -4 },
{ 36023, 10, -4 },
{ 73021, 10, -4 },
{ 32124, 10, -4 },
{ 68303, 10, -4 },
{ 51305, 10, -4 },
{ 78145, 10, -4 },
{ 30879, 10, -4 },
{ 46476, 10, -4 },
{ 48864, 10, -4 },
{ 41648, 10, -4 },
{ 44036, 10, -4 },
{ 32044, 10, -4 },
{ 3682, 10, -3 },
{ 24828, 10, -4 },
{ 27216, 10, -4 },
{ 48521, 10, -4 },
{ 54213, 10, -4 },
{ 5029, 10, -3 },
{ 46, 10, -1 },
{ 67747, 10, -4 },
{ 60781, 10, -4 },
{ 70993, 10, -4 },
{ 47854, 10, -4 },
{ 45632, 10, -4 },
{ 79524, 10, -4 },
{ 84189, 10, -4 },
{ 76765, 10, -4 },
{ 51314, 10, -4 },
{ 33889, 10, -4 },
{ 2468, 10, -3 },
{ 52314, 10, -4 },
{ 54536, 10, -4 },
{ 4999, 10, -3 },
{ 30564, 10, -4 },
{ 383, 10, -2 },
{ 18874, 10, -4 },
{ 2148, 10, -3 }
},
y {
{ 19657, 10, -4 },
{ 51311, 10, -4 },
{ -6086, 10, -4 },
{ 18856, 10, -4 },
{ 23979, 10, -4 },
{ -10222, 10, -4 },
{ -50413, 10, -4 },
{ 24734, 10, -4 },
{ 34483, 10, -4 },
{ 20395, 10, -4 },
{ 42301, 10, -4 },
{ 24734, 10, -4 },
{ 42301, 10, -4 },
{ 10547, 10, -4 },
{ 34483, 10, -4 },
{ 35348, 10, -4 },
{ 17531, 10, -4 },
{ 26204, 10, -4 },
{ 8781, 10, -4 },
{ 3624, 10, -4 },
{ 36708, 10, -4 },
{ 43924, 10, -4 },
{ -1301, 10, -3 },
{ -2272, 10, -3 },
{ -29644, 10, -4 },
{ -39354, 10, -4 },
{ -26856, 10, -4 },
{ -46277, 10, -4 },
{ -33779, 10, -4 },
{ -4349, 10, -3 },
{ 16242, 10, -4 },
{ 32592, 10, -4 },
{ 1539, 10, -3 },
{ 42995, 10, -4 },
{ 44991, 10, -4 },
{ 48346, 10, -4 },
{ 3195, 10, -4 },
{ 8776, 10, -4 },
{ 1121, 10, -4 },
{ 30664, 10, -4 },
{ 38088, 10, -4 },
{ 42753, 10, -4 },
{ 56434, 10, -4 },
{ 49344, 10, -4 },
{ 4382, 10, -3 },
{ -27872, 10, -4 },
{ -20217, 10, -4 },
{ -41083, 10, -4 },
{ -20835, 10, -4 },
{ -52298, 10, -4 },
{ -32051, 10, -4 },
{ -56434, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
25,
25,
26,
27,
28,
29
},
aid2 {
31,
32,
33,
2,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 844, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07838000000000000000000000000000001220000003000
00000400000000810000001A00000800000D14A09802320E800006008802A0D208000200002020
000888010608C808363282351282700025C01108B987CACCF08E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylene-2,7-dioxo
-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl
2-(4-hydroxyphenyl)acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(4-hydroxyphenyl)acetic acid
[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylene-2,7-dioxo-4,5,9a,9b-tetrahyd
ro-3aH-azuleno[8,7-b]furan-9-yl]methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3aR,4S,9aS,9b<
I>R)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-te
trahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl
2-(4-hydroxyphenyl)acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dio
xo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl
2-(4-hydroxyphenyl)acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3aR,4S,9aS,9bR)-6-methyl-3-methylidene-4-oxidanyl-2,7-bi
s(oxidanylidene)-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl
2-(4-hydroxyphenyl)ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(4-hydroxyphenyl)acetic acid
[(3aR,4S,9aS,9bR)-4-hydroxy-2,7-diketo-6-methyl-3-methylene-4,5,9a,9b-tetrahy
dro-3aH-azuleno[8,7-b]furan-9-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-
14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2
,7-8,10H2,1H3/t16-,20+,21-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QCDLLIUTDGNCPO-AEMJNJESSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 11, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "410.13655304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H22O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "410.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)CC4=CC=C(C
=C4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=
O)COC(=O)CC4=CC=C(C=C4)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 11, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "410.13655304"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}