PC-Compounds ::= {
{
id {
id cid 10316503
},
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
},
element {
si,
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,
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
2,
23,
24,
25,
10,
22,
5,
6,
12,
26,
9,
10,
16,
7,
13,
27,
8,
11,
28,
15,
18,
19,
11,
29,
30,
14,
31,
32,
33,
14,
34,
35,
17,
36,
37,
38,
39,
17,
21,
40,
41,
42,
43,
44,
20,
45,
46,
47,
48,
49,
22,
50,
51,
22,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
order {
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,
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 4,
above 5,
top 12,
bottom 6,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 9,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 13,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 18,
bottom 15,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 14,
bottom 5,
below 31,
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,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 96285, 10, -4 },
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 4743, 10, -3 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 47587, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 10607, 10, -3 },
{ 94222, 10, -4 },
{ 98347, 10, -4 },
{ 7483, 10, -3 },
{ 70664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 79018, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 107348, 10, -4 },
{ 112137, 10, -4 },
{ 104791, 10, -4 },
{ 100289, 10, -4 },
{ 92944, 10, -4 },
{ 88156, 10, -4 },
{ 9228, 10, -3 },
{ 99626, 10, -4 },
{ 104414, 10, -4 }
},
y {
{ 17906, 10, -4 },
{ 15844, 10, -4 },
{ -27232, 10, -4 },
{ -6709, 10, -4 },
{ 3291, 10, -4 },
{ -11709, 10, -4 },
{ -6709, 10, -4 },
{ -11778, 10, -4 },
{ 8291, 10, -4 },
{ 6338, 10, -4 },
{ 3291, 10, -4 },
{ -9756, 10, -4 },
{ -22124, 10, -4 },
{ -1709, 10, -4 },
{ -22194, 10, -4 },
{ 13291, 10, -4 },
{ -27402, 10, -4 },
{ -6137, 10, -4 },
{ -1778, 10, -4 },
{ -11416, 10, -4 },
{ -27691, 10, -4 },
{ -22266, 10, -4 },
{ 19968, 10, -4 },
{ 27691, 10, -4 },
{ 8121, 10, -4 },
{ -15161, 10, -4 },
{ -14768, 10, -4 },
{ -2459, 10, -4 },
{ 1304, 10, -3 },
{ 1304, 10, -3 },
{ 10732, 10, -4 },
{ 9117, 10, -4 },
{ 2214, 10, -4 },
{ -15425, 10, -4 },
{ -12849, 10, -4 },
{ -27928, 10, -4 },
{ -20969, 10, -4 },
{ -5856, 10, -4 },
{ 2438, 10, -4 },
{ 13291, 10, -4 },
{ 19491, 10, -4 },
{ 13291, 10, -4 },
{ -32161, 10, -4 },
{ -32131, 10, -4 },
{ -147, 10, -3 },
{ -1316, 10, -4 },
{ -1826, 10, -4 },
{ 4422, 10, -4 },
{ -173, 10, -3 },
{ -5563, 10, -4 },
{ -1243, 10, -3 },
{ -33891, 10, -4 },
{ 13901, 10, -4 },
{ 21246, 10, -4 },
{ 26035, 10, -4 },
{ 28969, 10, -4 },
{ 33758, 10, -4 },
{ 26412, 10, -4 },
{ 6842, 10, -4 },
{ 2054, 10, -4 },
{ 9399, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wavy,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
10
},
aid2 {
26,
16,
13,
28,
19,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 604, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07830080000000000000000000000000001800000003060
80000000000060C00000001A10000040000F14A080024200000000018802A05200000000002000
0000080100004800001200010000000004800008010388C8F08F80000000000000008000040000
20000080000C000000'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 "(9S,10R,13S,14S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1
,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
},
{
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 "(9S,10R,13S,14S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1
,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
},
{
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 "(9S,10R,13S,14S,17S)-10
,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyc
lopenta[a]phenanthren-3-one"
},
{
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 "(9S,10R,13S,14S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1
,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
},
{
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 "(9S,10R,13S,14S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1
,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
},
{
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 "(9S,10R,13S,14S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1
,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H36O2Si/c1-21-12-10-16(23)14-15(21)6-7-17-18-8
-9-20(24-25(3,4)5)22(18,2)13-11-19(17)21/h14,17-20H,6-13H2,1-5H3/t17?,18-,19-,
20-,21-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HNZDTAXZHUDITM-SRUQUEINSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.248456921"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H36O2Si"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C(C1CCC2O[Si](C)(C)C)CCC4=CC(=O)CCC34C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12CC[C@H]3C([C@@H]1CC[C@@H]2O[Si](C)(C)C)CCC4=CC(=O)C
C[C@]34C"
},
{
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 { 263, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.248456921"
}
},
count {
heavy-atom 25,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}