PC-Compounds ::= {
{
id {
id cid 6918305
},
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
},
element {
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
19,
57,
22,
4,
6,
9,
25,
5,
11,
26,
7,
13,
27,
8,
15,
18,
10,
12,
20,
14,
17,
28,
10,
29,
30,
31,
32,
14,
33,
34,
16,
22,
35,
16,
36,
37,
38,
39,
21,
40,
41,
42,
43,
19,
44,
45,
46,
47,
48,
21,
23,
49,
50,
51,
52,
53,
24,
54,
55,
56,
58,
59,
60
},
order {
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,
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 3,
above 4,
top 6,
bottom 9,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 11,
bottom 5,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 7,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 15,
bottom 8,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 12,
bottom 10,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 14,
bottom 17,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 22,
bottom 16,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 21,
below 23,
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
},
conformers {
{
x {
{ 23079, 10, -4 },
{ 84221, 10, -4 },
{ 6101, 10, -3 },
{ 6967, 10, -3 },
{ 78331, 10, -4 },
{ 5191, 10, -3 },
{ 78331, 10, -4 },
{ 5183, 10, -3 },
{ 6101, 10, -3 },
{ 6967, 10, -3 },
{ 69831, 10, -4 },
{ 87793, 10, -4 },
{ 87793, 10, -4 },
{ 60851, 10, -4 },
{ 42642, 10, -4 },
{ 93629, 10, -4 },
{ 42476, 10, -4 },
{ 51987, 10, -4 },
{ 33079, 10, -4 },
{ 78331, 10, -4 },
{ 33163, 10, -4 },
{ 90899, 10, -4 },
{ 28046, 10, -4 },
{ 100684, 10, -4 },
{ 68371, 10, -4 },
{ 77064, 10, -4 },
{ 7923, 10, -3 },
{ 51862, 10, -4 },
{ 5889, 10, -3 },
{ 54904, 10, -4 },
{ 73656, 10, -4 },
{ 65685, 10, -4 },
{ 72011, 10, -4 },
{ 75922, 10, -4 },
{ 93918, 10, -4 },
{ 85282, 10, -4 },
{ 93167, 10, -4 },
{ 56878, 10, -4 },
{ 6486, 10, -3 },
{ 46724, 10, -4 },
{ 38742, 10, -4 },
{ 98238, 10, -4 },
{ 98238, 10, -4 },
{ 38502, 10, -4 },
{ 46485, 10, -4 },
{ 58187, 10, -4 },
{ 52035, 10, -4 },
{ 45787, 10, -4 },
{ 84531, 10, -4 },
{ 78331, 10, -4 },
{ 72131, 10, -4 },
{ 31117, 10, -4 },
{ 27046, 10, -4 },
{ 22688, 10, -4 },
{ 24925, 10, -4 },
{ 33403, 10, -4 },
{ 2, 10, 0 },
{ 101963, 10, -4 },
{ 106751, 10, -4 },
{ 99406, 10, -4 }
},
y {
{ -18417, 10, -4 },
{ 27097, 10, -4 },
{ -2899, 10, -4 },
{ -7899, 10, -4 },
{ -2899, 10, -4 },
{ -7967, 10, -4 },
{ 7101, 10, -4 },
{ -18383, 10, -4 },
{ 7101, 10, -4 },
{ 12101, 10, -4 },
{ -18314, 10, -4 },
{ 10148, 10, -4 },
{ -5946, 10, -4 },
{ -23592, 10, -4 },
{ -2327, 10, -4 },
{ 2101, 10, -4 },
{ -23881, 10, -4 },
{ 2032, 10, -4 },
{ -18456, 10, -4 },
{ 17101, 10, -4 },
{ -7606, 10, -4 },
{ 19654, 10, -4 },
{ -27097, 10, -4 },
{ 21716, 10, -4 },
{ 1351, 10, -4 },
{ -12092, 10, -4 },
{ -11351, 10, -4 },
{ -26883, 10, -4 },
{ 12927, 10, -4 },
{ 6024, 10, -4 },
{ 1685, 10, -3 },
{ 1685, 10, -3 },
{ -24118, 10, -4 },
{ -17159, 10, -4 },
{ 1111, 10, -3 },
{ -11615, 10, -4 },
{ -9039, 10, -4 },
{ -28351, 10, -4 },
{ -2832, 10, -3 },
{ 234, 10, -3 },
{ 2494, 10, -4 },
{ -2046, 10, -4 },
{ 6248, 10, -4 },
{ -2864, 10, -3 },
{ -2861, 10, -3 },
{ 1984, 10, -4 },
{ 8232, 10, -4 },
{ 208, 10, -3 },
{ 17101, 10, -4 },
{ 23301, 10, -4 },
{ 17101, 10, -4 },
{ -1753, 10, -4 },
{ -862, 10, -3 },
{ -23976, 10, -4 },
{ -32454, 10, -4 },
{ -30217, 10, -4 },
{ -13036, 10, -4 },
{ 15649, 10, -4 },
{ 22994, 10, -4 },
{ 27782, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
3,
4,
5,
6,
7,
8,
12,
19
},
aid2 {
25,
26,
27,
18,
20,
28,
22,
1
}
}
}
}
}
},
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 { 542, 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 2
},
{
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 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 '00000371F07830000000000000000000000000000001800000003060
C0000000000060C00000001A00000800000F448080000200000002000800801000000000000000
0000000100000000001200000000400004000000000188C8F08F8000000000000000C000060000
200001000008000000'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 "1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimeth
yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17
-yl]ethanone"
},
{
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 "1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimeth
yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17
-yl]ethanone"
},
{
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 "1-[(3R,5S,8R,9S,10S,13<
I>S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,
12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone"
},
{
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 "1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimeth
yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17
-yl]ethanone"
},
{
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 "1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-3-oxida
nyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1
7-yl]ethanone"
},
{
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 "1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimeth
yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17
-yl]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)
11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,1
9-,20+,21-,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PGTVWKLGGCQMBR-FLBATMFCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "332.271530387"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H36O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "332.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(
CC[C@@](C4)(C)O)C)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 { 373, 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 "332.271530387"
}
},
count {
heavy-atom 24,
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
}
}
}