PC-Compounds ::= {
{
id {
id cid 51361444
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
26,
26,
27,
28,
28,
28
},
aid2 {
11,
52,
15,
27,
19,
25,
55,
25,
27,
8,
10,
15,
20,
9,
16,
29,
11,
13,
19,
12,
14,
30,
12,
31,
32,
33,
17,
34,
35,
21,
24,
25,
22,
36,
18,
37,
38,
18,
23,
39,
40,
41,
23,
42,
43,
44,
22,
45,
46,
47,
48,
26,
49,
50,
51,
53,
54,
28,
56,
57,
58
},
order {
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 15,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 11,
bottom 13,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 14,
bottom 12,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 12,
bottom 9,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 24,
bottom 21,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 22,
bottom 7,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 13,
top 18,
bottom 23,
below 39,
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
},
conformers {
{
x {
{ 74044, 10, -4 },
{ 38177, 10, -4 },
{ 81745, 10, -4 },
{ 23052, 10, -4 },
{ 38128, 10, -4 },
{ 20858, 10, -4 },
{ 4733, 10, -3 },
{ 56405, 10, -4 },
{ 6509, 10, -3 },
{ 47302, 10, -4 },
{ 65302, 10, -4 },
{ 56349, 10, -4 },
{ 64845, 10, -4 },
{ 37975, 10, -4 },
{ 38034, 10, -4 },
{ 54865, 10, -4 },
{ 71606, 10, -4 },
{ 6163, 10, -3 },
{ 7438, 10, -3 },
{ 43936, 10, -4 },
{ 28552, 10, -4 },
{ 28582, 10, -4 },
{ 7728, 10, -3 },
{ 43052, 10, -4 },
{ 33052, 10, -4 },
{ 87161, 10, -4 },
{ 29589, 10, -4 },
{ 29732, 10, -4 },
{ 49023, 10, -4 },
{ 47377, 10, -4 },
{ 65393, 10, -4 },
{ 52399, 10, -4 },
{ 60382, 10, -4 },
{ 61103, 10, -4 },
{ 58988, 10, -4 },
{ 32703, 10, -4 },
{ 51347, 10, -4 },
{ 49105, 10, -4 },
{ 74071, 10, -4 },
{ 63428, 10, -4 },
{ 56246, 10, -4 },
{ 49768, 10, -4 },
{ 41831, 10, -4 },
{ 38104, 10, -4 },
{ 22446, 10, -4 },
{ 26446, 10, -4 },
{ 26507, 10, -4 },
{ 2247, 10, -3 },
{ 3771, 10, -3 },
{ 46199, 10, -4 },
{ 48393, 10, -4 },
{ 74147, 10, -4 },
{ 91051, 10, -4 },
{ 89397, 10, -4 },
{ 2, 10, 0 },
{ 35931, 10, -4 },
{ 2982, 10, -3 },
{ 23532, 10, -4 }
},
y {
{ -13831, 10, -4 },
{ 16876, 10, -4 },
{ -1626, 10, -4 },
{ -2347, 10, -3 },
{ -31998, 10, -4 },
{ 17123, 10, -4 },
{ 1282, 10, -4 },
{ 6396, 10, -4 },
{ 1439, 10, -4 },
{ -9134, 10, -4 },
{ -8975, 10, -4 },
{ -14297, 10, -4 },
{ 13253, 10, -4 },
{ -14678, 10, -4 },
{ 6877, 10, -4 },
{ 16277, 10, -4 },
{ 22943, 10, -4 },
{ 23641, 10, -4 },
{ 5139, 10, -4 },
{ 10688, 10, -4 },
{ -93, 10, -2 },
{ 155, 10, -3 },
{ 14709, 10, -4 },
{ -23294, 10, -4 },
{ -23382, 10, -4 },
{ 16249, 10, -4 },
{ 21999, 10, -4 },
{ 31998, 10, -4 },
{ 10609, 10, -4 },
{ -17634, 10, -4 },
{ -15174, 10, -4 },
{ -19077, 10, -4 },
{ -19006, 10, -4 },
{ 18196, 10, -4 },
{ 11218, 10, -4 },
{ 10043, 10, -4 },
{ 21382, 10, -4 },
{ 13983, 10, -4 },
{ 31078, 10, -4 },
{ 29575, 10, -4 },
{ 26714, 10, -4 },
{ 12793, 10, -4 },
{ 1652, 10, -3 },
{ 8584, 10, -4 },
{ -8222, 10, -4 },
{ -15131, 10, -4 },
{ 7393, 10, -4 },
{ 506, 10, -4 },
{ -26441, 10, -4 },
{ -28635, 10, -4 },
{ -20146, 10, -4 },
{ -2003, 10, -3 },
{ 11421, 10, -4 },
{ 22032, 10, -4 },
{ -28867, 10, -4 },
{ 31909, 10, -4 },
{ 38197, 10, -4 },
{ 32086, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
7,
8,
9,
10,
11,
14,
15,
17
},
aid2 {
20,
29,
13,
30,
1,
24,
2,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 773, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 2
},
{
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 3
},
{
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 '00000371E07838000000000000000000000000000001800000003060
C0000600000000C00000001A00000800000F14A08002020800000600880280D208000000002000
0000000100004800101600010002400004A00000008188ECFCCF8000000000000000C000060000
300001000000000000'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 "(1R,2S,4S,5R,8S,9S,10S,13R)-8-acetoxy-2-hydroxy-5,9-dimeth
yl-14-methylene-15-oxo-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic
acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2S,4S,5R,8S,9S,10S,13R)-8-acetyloxy-2-hydroxy-5,9-dime
thyl-14-methylene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxylic
acid"
},
{
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 "(1R,2S,4S,5R,8S,9S,10S,13R)-8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15
-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic
acid"
},
{
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 "(1R,2S,4S,5R,8S,9S,10S,13R)-8-acetyloxy-2-hydroxy-5,9-dime
thyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic
acid"
},
{
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 "(1R,2S,4S,5R,8S,9S,10S,13R)-8-acetyloxy-5,9-dimethyl-14-me
thylidene-2-oxidanyl-15-oxidanylidene-tetracyclo[11.2.1.01,10.04,9]hexadecane-
5-carboxylic acid"
},
{
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 "(1R,2S,4S,5R,8S,9S,10S,13R)-8-acetoxy-2-hydroxy-15-keto-5,
9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H30O6/c1-11-13-5-6-14-21(4)15(9-16(24)22(14,10
-13)18(11)25)20(3,19(26)27)8-7-17(21)28-12(2)23/h13-17,24H,1,5-10H2,2-4H3,(H,2
6,27)/t13-,14+,15-,16+,17+,20-,21+,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZTVNRCQJNOFPGA-MQAARBLVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "390.20423867"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H30O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1CCC(C2C1(C3CCC4CC3(C(C2)O)C(=O)C4=C)C)(C)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)O[C@H]1CC[C@@]([C@@H]2[C@@]1([C@@H]3CC[C@@H]4C[C@@]3
([C@H](C2)O)C(=O)C4=C)C)(C)C(=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 "2021.05.07"
},
value fval { 101, 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 "390.20423867"
}
},
count {
heavy-atom 28,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}