PC-Compounds ::= {
{
id {
id cid 65366
},
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
o,
o,
o,
o,
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,
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,
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,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
34,
34,
34,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
15,
21,
13,
32,
16,
33,
17,
64,
18,
65,
26,
35,
22,
27,
69,
32,
33,
35,
13,
14,
16,
43,
15,
21,
18,
22,
25,
19,
44,
17,
45,
20,
23,
19,
46,
47,
48,
24,
29,
30,
49,
50,
26,
27,
51,
52,
26,
28,
53,
54,
55,
56,
28,
57,
31,
58,
59,
60,
61,
62,
63,
66,
67,
68,
34,
36,
70,
71,
72,
37,
38,
39,
73,
74,
75,
40,
76,
41,
77,
42,
78,
42,
79,
80
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 14,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 15,
bottom 12,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 18,
bottom 22,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 19,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 12,
bottom 17,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 20,
bottom 16,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 19,
bottom 14,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 22,
bottom 24,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 23,
bottom 28,
below 57,
parity clockwise,
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 51483, 10, -4 },
{ 63178, 10, -4 },
{ 70057, 10, -4 },
{ 74821, 10, -4 },
{ 24962, 10, -4 },
{ 35446, 10, -4 },
{ 2869, 10, -3 },
{ 75875, 10, -4 },
{ 76038, 10, -4 },
{ 84245, 10, -4 },
{ 47693, 10, -4 },
{ 51755, 10, -4 },
{ 53274, 10, -4 },
{ 42517, 10, -4 },
{ 45059, 10, -4 },
{ 60994, 10, -4 },
{ 64821, 10, -4 },
{ 34156, 10, -4 },
{ 35436, 10, -4 },
{ 60994, 10, -4 },
{ 59766, 10, -4 },
{ 3869, 10, -3 },
{ 71552, 10, -4 },
{ 51755, 10, -4 },
{ 33278, 10, -4 },
{ 42517, 10, -4 },
{ 68804, 10, -4 },
{ 59172, 10, -4 },
{ 63971, 10, -4 },
{ 72102, 10, -4 },
{ 56897, 10, -4 },
{ 66259, 10, -4 },
{ 80019, 10, -4 },
{ 5956, 10, -3 },
{ 38034, 10, -4 },
{ 85755, 10, -4 },
{ 30963, 10, -4 },
{ 8153, 10, -3 },
{ 95717, 10, -4 },
{ 87266, 10, -4 },
{ 101453, 10, -4 },
{ 97228, 10, -4 },
{ 59608, 10, -4 },
{ 39897, 10, -4 },
{ 66773, 10, -4 },
{ 29201, 10, -4 },
{ 29243, 10, -4 },
{ 34078, 10, -4 },
{ 63585, 10, -4 },
{ 64645, 10, -4 },
{ 75297, 10, -4 },
{ 77099, 10, -4 },
{ 3565, 10, -3 },
{ 2755, 10, -3 },
{ 30905, 10, -4 },
{ 43726, 10, -4 },
{ 67248, 10, -4 },
{ 69959, 10, -4 },
{ 65575, 10, -4 },
{ 57982, 10, -4 },
{ 73707, 10, -4 },
{ 78091, 10, -4 },
{ 70498, 10, -4 },
{ 77921, 10, -4 },
{ 2, 10, 0 },
{ 62935, 10, -4 },
{ 55487, 10, -4 },
{ 5086, 10, -3 },
{ 7427, 10, -3 },
{ 54957, 10, -4 },
{ 55406, 10, -4 },
{ 64163, 10, -4 },
{ 35347, 10, -4 },
{ 26579, 10, -4 },
{ 26579, 10, -4 },
{ 75353, 10, -4 },
{ 98337, 10, -4 },
{ 84646, 10, -4 },
{ 10763, 10, -3 },
{ 100784, 10, -4 }
},
y {
{ -35141, 10, -4 },
{ -19045, 10, -4 },
{ -10521, 10, -4 },
{ 2944, 10, -4 },
{ -8575, 10, -4 },
{ 19253, 10, -4 },
{ 2944, 10, -4 },
{ 27063, 10, -4 },
{ -30648, 10, -4 },
{ -587, 10, -4 },
{ 31501, 10, -4 },
{ -10122, 10, -4 },
{ -20427, 10, -4 },
{ -6295, 10, -4 },
{ -26832, 10, -4 },
{ -6295, 10, -4 },
{ 2944, 10, -4 },
{ -12508, 10, -4 },
{ -22846, 10, -4 },
{ 12182, 10, -4 },
{ -28683, 10, -4 },
{ 2944, 10, -4 },
{ 10361, 10, -4 },
{ 16009, 10, -4 },
{ -2468, 10, -4 },
{ 12182, 10, -4 },
{ 19992, 10, -4 },
{ 2274, 10, -3 },
{ 2329, 10, -3 },
{ 15159, 10, -4 },
{ 32478, 10, -4 },
{ -28559, 10, -4 },
{ -9651, 10, -4 },
{ -35984, 10, -4 },
{ 28913, 10, -4 },
{ -17841, 10, -4 },
{ 35984, 10, -4 },
{ -26905, 10, -4 },
{ -16969, 10, -4 },
{ -35096, 10, -4 },
{ -2516, 10, -3 },
{ -34224, 10, -4 },
{ -13375, 10, -4 },
{ -33584, 10, -4 },
{ -4048, 10, -4 },
{ -16235, 10, -4 },
{ -22543, 10, -4 },
{ -28895, 10, -4 },
{ -33568, 10, -4 },
{ -24858, 10, -4 },
{ 5419, 10, -4 },
{ 13131, 10, -4 },
{ 326, 10, -3 },
{ -96, 10, -4 },
{ -8196, 10, -4 },
{ 18263, 10, -4 },
{ 25994, 10, -4 },
{ 21686, 10, -4 },
{ 29279, 10, -4 },
{ 24895, 10, -4 },
{ 917, 10, -3 },
{ 16764, 10, -4 },
{ 21148, 10, -4 },
{ 8313, 10, -4 },
{ -12292, 10, -4 },
{ 33889, 10, -4 },
{ 38516, 10, -4 },
{ 31068, 10, -4 },
{ 33052, 10, -4 },
{ -3183, 10, -3 },
{ -40587, 10, -4 },
{ -40137, 10, -4 },
{ 40368, 10, -4 },
{ 40368, 10, -4 },
{ 316, 10, -2 },
{ -27446, 10, -4 },
{ -1135, 10, -3 },
{ -40715, 10, -4 },
{ -24619, 10, -4 },
{ -39302, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
26,
27,
36,
36,
38,
39,
40,
41
},
aid2 {
43,
2,
25,
44,
3,
4,
5,
6,
8,
38,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 { 12, 10, 2 }
},
{
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 11
},
{
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 3
},
{
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 7
},
{
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 '00000371F0783C000000000000000000000000004800000000003060
800000001A2000810000001A00000800000F54A098023208800006008802A0D208020200002400
000888014008C809363680351C82710025E0010BB987CAECFCCF80000000000000004200061000
308000000000000000'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 "[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-1,9,15-tri
hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]hepta
dec-13-en-2-yl] benzoate"
},
{
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 "benzoic acid
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,
17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]
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 "[(1S,2S,3R,4S,7R,9S<
/I>,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14
,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate"
},
{
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 "[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-t
rihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]hep
tadec-13-en-2-yl] benzoate"
},
{
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 "[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-10,14,17
,17-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.
03,10.04,7]heptadec-13-en-2-yl] benzoate"
},
{
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 "benzoic acid
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-1,9,15-trihydroxy-11-keto-10,
14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]
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/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-
8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)
22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,
24-,26-,29+,30-,31+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OVMSOCFBDVBLFW-VHLOTGQHSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 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 "586.24141202"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H38O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "586.6"
},
{
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(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC
=C5)(CO4)OC(=O)C)O)C)OC(=O)C"
},
{
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(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C
@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C"
},
{
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 { 166, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "586.24141202"
}
},
count {
heavy-atom 42,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}