PC-Compounds ::= {
{
id {
id cid 23671691
},
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
},
element {
k,
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
},
charge {
{
aid 1,
value 1
},
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25
},
aid2 {
4,
9,
51,
26,
27,
27,
7,
9,
11,
16,
8,
12,
28,
10,
18,
29,
14,
17,
13,
15,
30,
13,
31,
32,
14,
33,
34,
35,
36,
37,
38,
19,
20,
21,
39,
40,
41,
23,
42,
43,
22,
44,
22,
25,
24,
45,
46,
47,
48,
49,
50,
27,
52,
53,
26,
54,
55,
26,
56
},
order {
ionic,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 11,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 8,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 18,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 14,
bottom 6,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 15,
bottom 13,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 20,
bottom 19,
below 21,
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
},
conformers {
{
x {
{ 125951, 10, -4 },
{ 80319, 10, -4 },
{ 2, 10, 0 },
{ 117851, 10, -4 },
{ 107694, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 89229, 10, -4 },
{ 4751, 10, -3 },
{ 73931, 10, -4 },
{ 91493, 10, -4 },
{ 65431, 10, -4 },
{ 4743, 10, -3 },
{ 38242, 10, -4 },
{ 47587, 10, -4 },
{ 56451, 10, -4 },
{ 100622, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 108722, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 94969, 10, -4 },
{ 87041, 10, -4 },
{ 70836, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 56475, 10, -4 },
{ 84476, 10, -4 },
{ 97146, 10, -4 },
{ 105074, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 }
},
y {
{ 17644, 10, -4 },
{ 17735, 10, -4 },
{ -25352, 10, -4 },
{ 1178, 10, -3 },
{ 2581, 10, -3 },
{ 5171, 10, -4 },
{ -4829, 10, -4 },
{ -9829, 10, -4 },
{ 8219, 10, -4 },
{ -4829, 10, -4 },
{ 10171, 10, -4 },
{ -7876, 10, -4 },
{ 5171, 10, -4 },
{ 171, 10, -4 },
{ -9897, 10, -4 },
{ 15171, 10, -4 },
{ 14083, 10, -4 },
{ -20244, 10, -4 },
{ -20313, 10, -4 },
{ -4256, 10, -4 },
{ 103, 10, -4 },
{ -25521, 10, -4 },
{ 9999, 10, -4 },
{ -9536, 10, -4 },
{ -2581, 10, -3 },
{ -20385, 10, -4 },
{ 15863, 10, -4 },
{ -13281, 10, -4 },
{ -14022, 10, -4 },
{ -579, 10, -4 },
{ 14921, 10, -4 },
{ 14921, 10, -4 },
{ -13545, 10, -4 },
{ -10968, 10, -4 },
{ 10998, 10, -4 },
{ 4095, 10, -4 },
{ -3976, 10, -4 },
{ 4319, 10, -4 },
{ 15171, 10, -4 },
{ 21371, 10, -4 },
{ 15171, 10, -4 },
{ 19217, 10, -4 },
{ 18397, 10, -4 },
{ -23281, 10, -4 },
{ 41, 10, -3 },
{ 564, 10, -4 },
{ 55, 10, -4 },
{ 6302, 10, -4 },
{ 15, 10, -3 },
{ -31721, 10, -4 },
{ 22335, 10, -4 },
{ 4865, 10, -4 },
{ 5685, 10, -4 },
{ -3683, 10, -4 },
{ -1055, 10, -3 },
{ -3201, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
6,
7,
8,
9,
10,
15
},
aid2 {
16,
28,
29,
2,
30,
21
}
}
}
}
}
},
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 { 713, 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 4
},
{
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 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 "2021.10.14"
},
value binary '00000371E07838000040000000000000000000000001800000003040
80000000000060800000001A00000800000F448080000208000002008802A0D208000000002000
00080801000048080012000100004000048000088103CAC8F08F80000000000000008000040000
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 "potassium;3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dime
thyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pr
opanoate"
},
{
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 "potassium;3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dime
thyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pr
opanoate"
},
{
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 "potassium;3-[(8R,9S,10R,13S,14
S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octa
hydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate"
},
{
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 "potassium;3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dime
thyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pr
opanoate"
},
{
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 "potassium;3-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxi
danyl-3-oxidanylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthr
en-17-yl]propanoate"
},
{
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 "potassium;3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-3-keto-10,
13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]p
ropionate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H30O4.K/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)
6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;/h3-4,13,16-18,26H,5-12H2,1-2H3,(H
,24,25);/q;+1/p-1/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 "JTZQCHFUGHIPDF-RYVBEKKQSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.17029089"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H29KO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.6"
},
{
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(C3CCC4(CCC(=O)[O-])O)C.[K+]"
},
{
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@]4(C
CC(=O)[O-])O)C.[K+]"
},
{
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 { 774, 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 "396.17029089"
}
},
count {
heavy-atom 27,
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 2,
tautomers -1
}
}
}