PC-Compounds ::= {
{
id {
id cid 9549759
},
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
},
element {
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,
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,
5,
5,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
37
},
aid2 {
12,
24,
15,
24,
17,
32,
23,
28,
36,
31,
32,
36,
10,
12,
16,
20,
11,
14,
38,
13,
19,
39,
15,
23,
17,
18,
40,
15,
41,
42,
43,
17,
44,
45,
46,
22,
25,
26,
21,
47,
48,
49,
50,
51,
22,
52,
53,
29,
28,
27,
54,
55,
56,
57,
30,
58,
33,
59,
60,
61,
62,
31,
63,
31,
64,
34,
35,
65,
66,
67,
68,
69,
70,
71,
72,
37,
73,
74,
75
},
order {
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,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 16,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 14,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 19,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 9,
bottom 15,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 17,
bottom 18,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 12,
bottom 14,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 13,
bottom 16,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 13,
top 22,
bottom 25,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 2,
bottom 27,
below 54,
parity any,
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
},
conformers {
{
x {
{ 90594, 10, -4 },
{ 84073, 10, -4 },
{ 64739, 10, -4 },
{ 87828, 10, -4 },
{ 106092, 10, -4 },
{ 2, 10, 0 },
{ 8206, 10, -3 },
{ 116261, 10, -4 },
{ 73399, 10, -4 },
{ 64739, 10, -4 },
{ 56079, 10, -4 },
{ 8077, 10, -3 },
{ 56079, 10, -4 },
{ 66831, 10, -4 },
{ 76718, 10, -4 },
{ 73399, 10, -4 },
{ 64739, 10, -4 },
{ 4714, 10, -3 },
{ 4714, 10, -3 },
{ 8206, 10, -3 },
{ 38079, 10, -4 },
{ 38079, 10, -4 },
{ 88865, 10, -4 },
{ 92632, 10, -4 },
{ 55838, 10, -4 },
{ 4739, 10, -3 },
{ 101763, 10, -4 },
{ 97997, 10, -4 },
{ 28641, 10, -4 },
{ 38079, 10, -4 },
{ 28641, 10, -4 },
{ 73399, 10, -4 },
{ 1028, 10, -2 },
{ 73399, 10, -4 },
{ 111932, 10, -4 },
{ 115224, 10, -4 },
{ 123319, 10, -4 },
{ 59728, 10, -4 },
{ 56127, 10, -4 },
{ 61448, 10, -4 },
{ 60666, 10, -4 },
{ 6684, 10, -3 },
{ 73271, 10, -4 },
{ 79505, 10, -4 },
{ 7552, 10, -3 },
{ 70108, 10, -4 },
{ 43203, 10, -4 },
{ 51185, 10, -4 },
{ 8516, 10, -3 },
{ 87429, 10, -4 },
{ 7896, 10, -3 },
{ 3197, 10, -3 },
{ 35988, 10, -4 },
{ 92953, 10, -4 },
{ 58896, 10, -4 },
{ 61231, 10, -4 },
{ 5278, 10, -3 },
{ 52819, 10, -4 },
{ 107948, 10, -4 },
{ 103269, 10, -4 },
{ 94525, 10, -4 },
{ 102453, 10, -4 },
{ 23284, 10, -4 },
{ 3815, 10, -3 },
{ 96616, 10, -4 },
{ 101295, 10, -4 },
{ 79599, 10, -4 },
{ 73399, 10, -4 },
{ 67199, 10, -4 },
{ 109405, 10, -4 },
{ 117594, 10, -4 },
{ 114459, 10, -4 },
{ 126959, 10, -4 },
{ 128338, 10, -4 },
{ 119679, 10, -4 }
},
y {
{ -9986, 10, -4 },
{ -24596, 10, -4 },
{ 22752, 10, -4 },
{ 6898, 10, -4 },
{ -1252, 10, -4 },
{ 29196, 10, -4 },
{ 22752, 10, -4 },
{ -15274, 10, -4 },
{ -2248, 10, -4 },
{ -7248, 10, -4 },
{ -2248, 10, -4 },
{ -8919, 10, -4 },
{ 7752, 10, -4 },
{ -16966, 10, -4 },
{ -17997, 10, -4 },
{ 7752, 10, -4 },
{ 12752, 10, -4 },
{ 13099, 10, -4 },
{ -7595, 10, -4 },
{ 2752, 10, -4 },
{ -2456, 10, -4 },
{ 796, 10, -3 },
{ -3048, 10, -4 },
{ -19655, 10, -4 },
{ 18032, 10, -4 },
{ 23946, 10, -4 },
{ -23731, 10, -4 },
{ -7123, 10, -4 },
{ 13312, 10, -4 },
{ 29515, 10, -4 },
{ 24162, 10, -4 },
{ 27752, 10, -4 },
{ -33677, 10, -4 },
{ 37752, 10, -4 },
{ -37752, 10, -4 },
{ -5328, 10, -4 },
{ 543, 10, -4 },
{ -10899, 10, -4 },
{ -8448, 10, -4 },
{ 4652, 10, -4 },
{ -17627, 10, -4 },
{ -23166, 10, -4 },
{ -25766, 10, -4 },
{ 6675, 10, -4 },
{ 13578, 10, -4 },
{ 15852, 10, -4 },
{ -12385, 10, -4 },
{ -12292, 10, -4 },
{ -2617, 10, -4 },
{ 5852, 10, -4 },
{ 8121, 10, -4 },
{ -1395, 10, -4 },
{ -8293, 10, -4 },
{ -25847, 10, -4 },
{ 12639, 10, -4 },
{ 2109, 10, -3 },
{ 23425, 10, -4 },
{ 26942, 10, -4 },
{ -24168, 10, -4 },
{ -17716, 10, -4 },
{ -1226, 10, -3 },
{ -11434, 10, -4 },
{ 10192, 10, -4 },
{ 35714, 10, -4 },
{ -33239, 10, -4 },
{ -39691, 10, -4 },
{ 37752, 10, -4 },
{ 43952, 10, -4 },
{ 37752, 10, -4 },
{ -43414, 10, -4 },
{ -40279, 10, -4 },
{ -3209, 10, -3 },
{ -4476, 10, -4 },
{ 4183, 10, -4 },
{ 5562, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wedge-up,
wavy,
wedge-up,
wavy,
wedge-up,
wavy
},
aid1 {
9,
10,
11,
12,
13,
15,
17,
18,
24
},
aid2 {
20,
14,
19,
23,
17,
43,
3,
25,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 108, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
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 "2021.05.07"
},
value binary '00000371F0783C000000000000000000000000000001A20000003060
80000000120060C00000001A00000000000F54B080030208000004008802A0D208020000002000
0008080140004811001600010422000005A0000E0183C8ECFCCF8000000000000000C000060000
30000180000C200000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-[(4R,8S,9S,13R)-11-acetoxy-9,13-dimethyl-16-oxo-6-propy
l-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxo-eth
yl] acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "acetic acid
[2-[(4R,8S,9S,13R)-11-acetyloxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentac
yclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-oxoethyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-[(4R,8S,9S,13R)-11-acetylox
y-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-[(4R,8S,9S,13R)-11-acetyloxy-9,13-dimethyl-16-oxo-6-pro
pyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoet
hyl] acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-[(4R,8S,9S,13R)-11-acetyloxy-9,13-dimethyl-16-oxidanyli
dene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-y
l]-2-oxidanylidene-ethyl] ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "acetic acid
[2-[(4R,8S,9S,13R)-11-acetoxy-16-keto-9,13-dimethyl-6-propyl-5,7-dioxapentacy
clo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-keto-ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H38O8/c1-6-7-25-36-24-13-21-20-9-8-18-12-19(32
)10-11-27(18,4)26(20)22(35-17(3)31)14-28(21,5)29(24,37-25)23(33)15-34-16(2)30/
h10-12,20-22,24-26H,6-9,13-15H2,1-5H3/t20?,21?,22?,24-,25?,26?,27+,28+,29-/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LXXJBYQKJRJLNP-BVGPSFMHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "514.25666817"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H38O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "514.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)COC(=O)C)
C)OC(=O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@@]5(C4C(C[C@@]3([C@@]2(
O1)C(=O)COC(=O)C)C)OC(=O)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 105, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "514.25666817"
}
},
count {
heavy-atom 37,
atom-chiral 9,
atom-chiral-def 4,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}