PC-Compounds ::= {
{
id {
id cid 71906
},
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
},
element {
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
28,
28,
28
},
aid2 {
5,
19,
9,
19,
21,
27,
6,
7,
10,
9,
11,
16,
8,
15,
29,
12,
14,
30,
13,
21,
13,
31,
32,
12,
33,
34,
35,
36,
37,
38,
17,
20,
22,
18,
39,
40,
41,
42,
43,
18,
25,
44,
45,
24,
46,
23,
47,
48,
26,
49,
50,
51,
27,
52,
53,
28,
55,
56,
27,
54,
57,
58,
59,
60,
61,
62
},
order {
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 7,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 11,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 8,
bottom 15,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 14,
bottom 12,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 6,
bottom 13,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 20,
bottom 17,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 2,
bottom 24,
below 46,
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
},
conformers {
{
x {
{ 5232, 10, -3 },
{ 4366, 10, -3 },
{ 35, 10, -1 },
{ 34622, 10, -4 },
{ 4366, 10, -3 },
{ 35, 10, -1 },
{ 43821, 10, -4 },
{ 3484, 10, -3 },
{ 35, 10, -1 },
{ 44794, 10, -4 },
{ 259, 10, -2 },
{ 2582, 10, -3 },
{ 40794, 10, -4 },
{ 34757, 10, -4 },
{ 5334, 10, -3 },
{ 2634, 10, -3 },
{ 44153, 10, -4 },
{ 53507, 10, -4 },
{ 5232, 10, -3 },
{ 24883, 10, -4 },
{ 3, 10, 0 },
{ 26097, 10, -4 },
{ 24796, 10, -4 },
{ 60981, 10, -4 },
{ 44327, 10, -4 },
{ 2, 10, 0 },
{ 34584, 10, -4 },
{ 60981, 10, -4 },
{ 51099, 10, -4 },
{ 27463, 10, -4 },
{ 50314, 10, -4 },
{ 49066, 10, -4 },
{ 23854, 10, -4 },
{ 19783, 10, -4 },
{ 1972, 10, -3 },
{ 23684, 10, -4 },
{ 46822, 10, -4 },
{ 41109, 10, -4 },
{ 59464, 10, -4 },
{ 5534, 10, -3 },
{ 2944, 10, -3 },
{ 2097, 10, -3 },
{ 2324, 10, -3 },
{ 55688, 10, -4 },
{ 59599, 10, -4 },
{ 5232, 10, -3 },
{ 22838, 10, -4 },
{ 18767, 10, -4 },
{ 29197, 10, -4 },
{ 20727, 10, -4 },
{ 22997, 10, -4 },
{ 18696, 10, -4 },
{ 22661, 10, -4 },
{ 49732, 10, -4 },
{ 63101, 10, -4 },
{ 67087, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 67181, 10, -4 },
{ 60981, 10, -4 },
{ 54781, 10, -4 }
},
y {
{ 18336, 10, -4 },
{ 33336, 10, -4 },
{ 45657, 10, -4 },
{ -45657, 10, -4 },
{ 13336, 10, -4 },
{ 18336, 10, -4 },
{ 2921, 10, -4 },
{ -2356, 10, -4 },
{ 28336, 10, -4 },
{ 19372, 10, -4 },
{ 13268, 10, -4 },
{ 2852, 10, -4 },
{ 26301, 10, -4 },
{ -13206, 10, -4 },
{ -2285, 10, -4 },
{ 23336, 10, -4 },
{ -18631, 10, -4 },
{ -13133, 10, -4 },
{ 28336, 10, -4 },
{ -18705, 10, -4 },
{ 36997, 10, -4 },
{ -8206, 10, -4 },
{ -30006, 10, -4 },
{ 33336, 10, -4 },
{ -29931, 10, -4 },
{ 36997, 10, -4 },
{ -35657, 10, -4 },
{ 43336, 10, -4 },
{ 7313, 10, -4 },
{ -6578, 10, -4 },
{ 16549, 10, -4 },
{ 23866, 10, -4 },
{ 19121, 10, -4 },
{ 12254, 10, -4 },
{ 396, 10, -3 },
{ -2969, 10, -4 },
{ 27753, 10, -4 },
{ 32493, 10, -4 },
{ -3251, 10, -4 },
{ 3584, 10, -4 },
{ 28706, 10, -4 },
{ 26436, 10, -4 },
{ 17967, 10, -4 },
{ -18937, 10, -4 },
{ -11978, 10, -4 },
{ 34536, 10, -4 },
{ -12852, 10, -4 },
{ -19719, 10, -4 },
{ -2836, 10, -4 },
{ -5106, 10, -4 },
{ -13575, 10, -4 },
{ -28898, 10, -4 },
{ -35827, 10, -4 },
{ -32969, 10, -4 },
{ 2751, 10, -3 },
{ 34413, 10, -4 },
{ 43197, 10, -4 },
{ 36997, 10, -4 },
{ 30797, 10, -4 },
{ 43336, 10, -4 },
{ 49536, 10, -4 },
{ 43336, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wavy
},
aid1 {
5,
6,
7,
8,
9,
14,
19
},
aid2 {
1,
16,
29,
30,
21,
22,
24
}
}
}
}
}
},
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 { 771, 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 4
},
{
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 0
},
{
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 2
},
{
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 '00000371F07838000000000000000000000000000001800000003460
81000480000060D00000001A00000000000F44B080030208000004008802A05200020000002000
000008014000481000120001042200000580000C0103CACCF0CF80000000000000008000060000
30000184000C000000'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 "(1R,2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-
16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-7-one"
},
{
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 "(1R,2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-
16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]eicos-5-en-7-one"
},
{
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 "(1R,2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.01
,14.02,11.05,10]icos-5-en-7-one"
},
{
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 "(1R,2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-
16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-7-one"
},
{
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 "(1R,2R,10R,11S,14S,15R)-15-ethanoyl-17-ethyl-10,14-dimethy
l-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-7-one"
},
{
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 "(1R,2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-
16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]eicos-5-en-7-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H34O4/c1-5-20-27-23(15(2)25)12-13-24(28-20)19-
7-6-16-14-17(26)8-10-21(16,3)18(19)9-11-22(23,24)4/h14,18-20H,5-13H2,1-4H3/t18
-,19+,20?,21-,22+,23-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MQSDUYIXZDSLSZ-QSDCUGRSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "386.24570956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H34O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "386.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1OC23CCC(C2(CCC4C3CCC5=CC(=O)CCC45C)C)(O1)C(=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 "CCC1O[C@@]23CC[C@]([C@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45
C)C)(O1)C(=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 { 526, 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 "386.24570956"
}
},
count {
heavy-atom 28,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}