PC-Compounds ::= {
{
id {
id cid 13789
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
23,
23,
23,
24,
24
},
aid2 {
6,
22,
22,
25,
5,
6,
9,
15,
7,
10,
26,
11,
14,
8,
16,
27,
12,
13,
28,
12,
29,
30,
11,
31,
32,
33,
34,
35,
36,
17,
18,
20,
19,
37,
38,
39,
40,
41,
21,
42,
21,
24,
23,
43,
44,
22,
45,
46,
47,
48,
49,
50,
25,
51,
52,
25,
53
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 9,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 11,
bottom 4,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 8,
bottom 16,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 12,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 18,
bottom 17,
below 20,
parity counterclockwise,
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
},
conformers {
{
x {
{ 45695, 10, -4 },
{ 59525, 10, -4 },
{ 38372, 10, -4 },
{ 37841, 10, -4 },
{ 2918, 10, -3 },
{ 35748, 10, -4 },
{ 2918, 10, -3 },
{ 37841, 10, -4 },
{ 46501, 10, -4 },
{ 2181, 10, -3 },
{ 25861, 10, -4 },
{ 46501, 10, -4 },
{ 38001, 10, -4 },
{ 33652, 10, -4 },
{ 47689, 10, -4 },
{ 2008, 10, -3 },
{ 29021, 10, -4 },
{ 4752, 10, -3 },
{ 42304, 10, -4 },
{ 46623, 10, -4 },
{ 2, 10, 0 },
{ 49747, 10, -4 },
{ 47688, 10, -4 },
{ 28937, 10, -4 },
{ 38334, 10, -4 },
{ 21411, 10, -4 },
{ 21852, 10, -4 },
{ 45234, 10, -4 },
{ 48621, 10, -4 },
{ 52607, 10, -4 },
{ 18156, 10, -4 },
{ 16445, 10, -4 },
{ 19965, 10, -4 },
{ 27149, 10, -4 },
{ 52607, 10, -4 },
{ 48621, 10, -4 },
{ 27759, 10, -4 },
{ 31121, 10, -4 },
{ 46612, 10, -4 },
{ 53794, 10, -4 },
{ 48765, 10, -4 },
{ 14747, 10, -4 },
{ 49521, 10, -4 },
{ 53645, 10, -4 },
{ 38651, 10, -4 },
{ 46904, 10, -4 },
{ 43481, 10, -4 },
{ 51968, 10, -4 },
{ 49764, 10, -4 },
{ 14619, 10, -4 },
{ 53779, 10, -4 },
{ 49868, 10, -4 },
{ 23556, 10, -4 }
},
y {
{ -27418, 10, -4 },
{ -38657, 10, -4 },
{ 43239, 10, -4 },
{ -18728, 10, -4 },
{ -13728, 10, -4 },
{ -28446, 10, -4 },
{ -3728, 10, -4 },
{ 1272, 10, -4 },
{ -13728, 10, -4 },
{ -20399, 10, -4 },
{ -29477, 10, -4 },
{ -3728, 10, -4 },
{ 11687, 10, -4 },
{ -38224, 10, -4 },
{ -20464, 10, -4 },
{ 134, 10, -3 },
{ 16964, 10, -4 },
{ 16893, 10, -4 },
{ -43239, 10, -4 },
{ 662, 10, -3 },
{ 11756, 10, -4 },
{ -36561, 10, -4 },
{ 27742, 10, -4 },
{ 27814, 10, -4 },
{ 33239, 10, -4 },
{ -10281, 10, -4 },
{ -8035, 10, -4 },
{ 5465, 10, -4 },
{ -19554, 10, -4 },
{ -12651, 10, -4 },
{ -1539, 10, -3 },
{ -23507, 10, -4 },
{ -31394, 10, -4 },
{ -35542, 10, -4 },
{ -4805, 10, -4 },
{ 2098, 10, -4 },
{ -36298, 10, -4 },
{ -43884, 10, -4 },
{ -2657, 10, -3 },
{ -21541, 10, -4 },
{ -14359, 10, -4 },
{ -1821, 10, -4 },
{ 11025, 10, -4 },
{ 1786, 10, -3 },
{ -48249, 10, -4 },
{ -47396, 10, -4 },
{ 1275, 10, -4 },
{ 3479, 10, -4 },
{ 11966, 10, -4 },
{ 14836, 10, -4 },
{ 26587, 10, -4 },
{ 33546, 10, -4 },
{ 30894, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
13
},
aid2 {
15,
26,
1,
27,
28,
20
}
}
}
}
}
},
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 { 719, 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 3
},
{
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 0
},
{
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 '00000371E07830000000000000000000000000000001A20000003040
80000000000060800000001A00000000000F448080000208000004008802A0D208000000002000
000808010000480800120001000200000480000881038AC8F08F80000000000000008000040000
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 "(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14
,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2',3-dione"
},
{
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 "(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14
,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione"
},
{
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 "(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopent
a[a]phenanthrene-17,5'-oxolane]-2',3-dione"
},
{
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 "(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14
,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione"
},
{
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 "(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14
,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione"
},
{
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 "(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14
,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-tetrahydrofuran]-2
',3-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-
10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+
,18+,20+,21+,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UJVLDDZCTMKXJK-WNHSNXHDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "340.20384475"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H28O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "340.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45
CCC(=O)O5)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 { 434, 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 "340.20384475"
}
},
count {
heavy-atom 25,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}