PC-Compounds ::= {
{
id {
id cid 6918155
},
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,
81,
82,
83
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
11,
20,
13,
20,
16,
62,
21,
27,
36,
32,
36,
9,
11,
15,
19,
10,
14,
40,
12,
18,
41,
13,
21,
16,
17,
42,
14,
43,
44,
45,
16,
46,
47,
48,
23,
24,
26,
22,
49,
50,
51,
52,
53,
25,
54,
27,
23,
55,
56,
28,
57,
58,
59,
29,
30,
60,
31,
61,
63,
64,
32,
65,
33,
66,
67,
34,
68,
69,
32,
70,
35,
71,
72,
35,
73,
74,
75,
76,
37,
38,
39,
77,
78,
79,
80,
81,
82,
83
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
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,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 15,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 10,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 18,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 8,
bottom 13,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 17,
bottom 16,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 14,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 15,
bottom 12,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 12,
top 23,
bottom 24,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 2,
bottom 25,
below 54,
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,
81,
82,
83
},
conformers {
{
x {
{ 90594, 10, -4 },
{ 84073, 10, -4 },
{ 64739, 10, -4 },
{ 88428, 10, -4 },
{ 104376, 10, -4 },
{ 2, 10, 0 },
{ 116825, 10, -4 },
{ 73399, 10, -4 },
{ 64739, 10, -4 },
{ 56079, 10, -4 },
{ 8077, 10, -3 },
{ 56079, 10, -4 },
{ 76718, 10, -4 },
{ 66831, 10, -4 },
{ 73399, 10, -4 },
{ 64739, 10, -4 },
{ 4714, 10, -3 },
{ 4714, 10, -3 },
{ 79827, 10, -4 },
{ 92632, 10, -4 },
{ 87722, 10, -4 },
{ 38079, 10, -4 },
{ 38079, 10, -4 },
{ 55838, 10, -4 },
{ 101763, 10, -4 },
{ 4739, 10, -3 },
{ 97423, 10, -4 },
{ 28641, 10, -4 },
{ 1028, 10, -2 },
{ 109859, 10, -4 },
{ 38079, 10, -4 },
{ 28641, 10, -4 },
{ 111932, 10, -4 },
{ 118991, 10, -4 },
{ 120027, 10, -4 },
{ 114077, 10, -4 },
{ 12103, 10, -3 },
{ 130731, 10, -4 },
{ 118282, 10, -4 },
{ 57869, 10, -4 },
{ 56144, 10, -4 },
{ 6344, 10, -3 },
{ 73271, 10, -4 },
{ 60666, 10, -4 },
{ 6684, 10, -3 },
{ 79505, 10, -4 },
{ 7552, 10, -3 },
{ 70108, 10, -4 },
{ 43203, 10, -4 },
{ 51185, 10, -4 },
{ 84577, 10, -4 },
{ 83812, 10, -4 },
{ 75078, 10, -4 },
{ 93073, 10, -4 },
{ 3197, 10, -3 },
{ 35988, 10, -4 },
{ 58896, 10, -4 },
{ 61231, 10, -4 },
{ 5278, 10, -3 },
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{ 52819, 10, -4 },
{ 70108, 10, -4 },
{ 94896, 10, -4 },
{ 10256, 10, -3 },
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{ 96616, 10, -4 },
{ 101295, 10, -4 },
{ 11333, 10, -3 },
{ 105403, 10, -4 },
{ 3815, 10, -3 },
{ 108461, 10, -4 },
{ 116388, 10, -4 },
{ 125175, 10, -4 },
{ 120496, 10, -4 },
{ 12274, 10, -3 },
{ 125989, 10, -4 },
{ 12534, 10, -3 },
{ 129225, 10, -4 },
{ 136745, 10, -4 },
{ 132236, 10, -4 },
{ 124243, 10, -4 },
{ 116578, 10, -4 },
{ 11232, 10, -3 }
},
y {
{ -5867, 10, -4 },
{ -20478, 10, -4 },
{ 26871, 10, -4 },
{ 12362, 10, -4 },
{ 7147, 10, -4 },
{ 33314, 10, -4 },
{ -4896, 10, -4 },
{ 1871, 10, -4 },
{ -3129, 10, -4 },
{ 1871, 10, -4 },
{ -48, 10, -2 },
{ 11871, 10, -4 },
{ -13878, 10, -4 },
{ -12848, 10, -4 },
{ 11871, 10, -4 },
{ 16871, 10, -4 },
{ 17217, 10, -4 },
{ -3476, 10, -4 },
{ 9531, 10, -4 },
{ -15537, 10, -4 },
{ 2387, 10, -4 },
{ 1662, 10, -4 },
{ 12079, 10, -4 },
{ 2215, 10, -3 },
{ -19612, 10, -4 },
{ 28064, 10, -4 },
{ -41, 10, -4 },
{ 17431, 10, -4 },
{ -29558, 10, -4 },
{ -13741, 10, -4 },
{ 33633, 10, -4 },
{ 28281, 10, -4 },
{ -33633, 10, -4 },
{ -17816, 10, -4 },
{ -27763, 10, -4 },
{ 4719, 10, -4 },
{ 11907, 10, -4 },
{ 9479, 10, -4 },
{ 21522, 10, -4 },
{ -8135, 10, -4 },
{ -6629, 10, -4 },
{ 7621, 10, -4 },
{ -21648, 10, -4 },
{ -13508, 10, -4 },
{ -19048, 10, -4 },
{ 10794, 10, -4 },
{ 17697, 10, -4 },
{ 19971, 10, -4 },
{ -8266, 10, -4 },
{ -8174, 10, -4 },
{ 5546, 10, -4 },
{ 1428, 10, -3 },
{ 13516, 10, -4 },
{ -24025, 10, -4 },
{ 2723, 10, -4 },
{ -4175, 10, -4 },
{ 16757, 10, -4 },
{ 25209, 10, -4 },
{ 27543, 10, -4 },
{ -13445, 10, -4 },
{ 3106, 10, -3 },
{ 29971, 10, -4 },
{ -5702, 10, -4 },
{ -3512, 10, -4 },
{ 1431, 10, -3 },
{ -2912, 10, -3 },
{ -35573, 10, -4 },
{ -8604, 10, -4 },
{ -943, 10, -3 },
{ 39833, 10, -4 },
{ -3877, 10, -3 },
{ -37944, 10, -4 },
{ -18254, 10, -4 },
{ -11802, 10, -4 },
{ -33337, 10, -4 },
{ -26059, 10, -4 },
{ 16363, 10, -4 },
{ 3464, 10, -4 },
{ 7974, 10, -4 },
{ 15494, 10, -4 },
{ 23225, 10, -4 },
{ 27483, 10, -4 },
{ 19818, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
8,
9,
10,
11,
12,
13,
16,
17,
20
},
aid2 {
19,
40,
41,
21,
42,
43,
3,
24,
54
}
}
}
}
}
},
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 { 11, 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 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 1
},
{
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 6
},
{
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 '00000371F07C38000000000000000000000000000001A20000003060
C1000000120060C00000001A00000800000F54B080030208000006008802A0D208020000002000
0008080140004811101600010422400005A0000E0183C8ECFCCF8000000000000000C000060000
30000180000C200000'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 "[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydrox
y-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17
-dien-8-yl]-2-oxo-ethyl] 2-methylpropanoate"
},
{
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-methylpropanoic acid
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-
oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-oxoe
thyl] 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 "[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl
-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18
]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate"
},
{
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 "[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydrox
y-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17
-dien-8-yl]-2-oxoethyl] 2-methylpropanoate"
},
{
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 "[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-9,13-dime
thyl-11-oxidanyl-16-oxidanylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]
icosa-14,17-dien-8-yl]-2-oxidanylidene-ethyl] 2-methylpropanoate"
},
{
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-methylpropionic acid
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-16-keto-9,13-dime
thyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-ket
o-ethyl] 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/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39
-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31
(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,2
7+,29+,30-,31-,32+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LUKZNWIVRBCLON-GXOBDPJESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 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 "540.30870374"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H44O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "540.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C(=O)OCC(=O)C12C(CC3C1(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)
OC(O2)C6CCCCC6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H
]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)O[C@H](O2)C6CCCCC6"
},
{
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 { 991, 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 "540.30870374"
}
},
count {
heavy-atom 39,
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
}
}
}