PC-Compounds ::= {
{
id {
id cid 522636
},
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
},
element {
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
23,
23,
23,
24,
25,
25
},
aid2 {
10,
21,
14,
43,
20,
46,
21,
22,
47,
22,
8,
11,
12,
15,
10,
16,
26,
10,
11,
13,
27,
19,
22,
28,
14,
29,
30,
20,
21,
23,
17,
18,
18,
31,
32,
17,
33,
34,
35,
36,
25,
24,
37,
24,
38,
39,
40,
41,
42,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 12,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 16,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 10,
top 11,
bottom 13,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 8,
bottom 9,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 9,
bottom 22,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 20,
bottom 21,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 17,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 13,
bottom 24,
below 38,
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
},
conformers {
{
x {
{ 58776, 10, -4 },
{ 21162, 10, -4 },
{ 88222, 10, -4 },
{ 82994, 10, -4 },
{ 48007, 10, -4 },
{ 65267, 10, -4 },
{ 48095, 10, -4 },
{ 51114, 10, -4 },
{ 62865, 10, -4 },
{ 60235, 10, -4 },
{ 55377, 10, -4 },
{ 41135, 10, -4 },
{ 72038, 10, -4 },
{ 30606, 10, -4 },
{ 39426, 10, -4 },
{ 46212, 10, -4 },
{ 37088, 10, -4 },
{ 3165, 10, -3 },
{ 66612, 10, -4 },
{ 78489, 10, -4 },
{ 74686, 10, -4 },
{ 56217, 10, -4 },
{ 81872, 10, -4 },
{ 75774, 10, -4 },
{ 23614, 10, -4 },
{ 54171, 10, -4 },
{ 64025, 10, -4 },
{ 49949, 10, -4 },
{ 40706, 10, -4 },
{ 46886, 10, -4 },
{ 42732, 10, -4 },
{ 35048, 10, -4 },
{ 45506, 10, -4 },
{ 5206, 10, -3 },
{ 31834, 10, -4 },
{ 39127, 10, -4 },
{ 64748, 10, -4 },
{ 82738, 10, -4 },
{ 82995, 10, -4 },
{ 87969, 10, -4 },
{ 80749, 10, -4 },
{ 80023, 10, -4 },
{ 2, 10, 0 },
{ 24318, 10, -4 },
{ 17927, 10, -4 },
{ 92471, 10, -4 },
{ 48528, 10, -4 }
},
y {
{ 5374, 10, -4 },
{ -17746, 10, -4 },
{ -5632, 10, -4 },
{ 1094, 10, -3 },
{ 17658, 10, -4 },
{ 16203, 10, -4 },
{ -3508, 10, -4 },
{ -1218, 10, -3 },
{ -3224, 10, -4 },
{ -11965, 10, -4 },
{ 1984, 10, -4 },
{ -11832, 10, -4 },
{ -1064, 10, -4 },
{ -14458, 10, -4 },
{ -462, 10, -4 },
{ -19946, 10, -4 },
{ -20958, 10, -4 },
{ -5332, 10, -4 },
{ -1911, 10, -3 },
{ -7926, 10, -4 },
{ 5374, 10, -4 },
{ 11949, 10, -4 },
{ 748, 10, -4 },
{ -16953, 10, -4 },
{ 619, 10, -4 },
{ -17574, 10, -4 },
{ 2866, 10, -4 },
{ 498, 10, -3 },
{ -18018, 10, -4 },
{ -14148, 10, -4 },
{ 4783, 10, -4 },
{ 3928, 10, -4 },
{ -26105, 10, -4 },
{ -22005, 10, -4 },
{ -24249, 10, -4 },
{ -26813, 10, -4 },
{ -25023, 10, -4 },
{ -12441, 10, -4 },
{ -535, 10, -3 },
{ 1871, 10, -4 },
{ 6845, 10, -4 },
{ -21468, 10, -4 },
{ -23836, 10, -4 },
{ 6779, 10, -4 },
{ -1851, 10, -4 },
{ -10147, 10, -4 },
{ 23836, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
7,
8,
9,
10,
11,
13,
14,
20
},
aid2 {
15,
16,
11,
19,
22,
23,
12,
3
}
}
}
}
}
},
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 { 772, 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 6
},
{
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 1
},
{
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 '00000371E07838000000000000000000000000000001A30400003040
00000608120060C00000001A00000800000F54A08002020800000600880220D208000000002000
0008080100000800141600210002500005A000083003CAEEFCCF8000000000000000C000060000
20000180000C000000'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 "5,12-dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyc
lo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid"
},
{
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 "5,12-dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyc
lo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid"
},
{
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 "5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentac
yclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-
carboxylic acid"
},
{
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 "5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentac
yclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid"
},
{
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 "11-methyl-6-methylidene-5,12-bis(oxidanyl)-16-oxidanyliden
e-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid"
},
{
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 "5,12-dihydroxy-16-keto-11-methyl-6-methylene-15-oxapentacy
clo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(
20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,
21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IXORZMNAPKEEDV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 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 "346.14163842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H22O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "346.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)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 { 104, 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 "346.14163842"
}
},
count {
heavy-atom 25,
atom-chiral 8,
atom-chiral-def 0,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}