PC-Compounds ::= {
{
id {
id cid 23694214
},
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,
62,
63,
64,
65,
66,
67
},
element {
na,
o,
o,
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,
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
},
charge {
{
aid 1,
value 1
},
{
aid 8,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
27,
28,
28,
30,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
8,
14,
57,
17,
60,
26,
30,
31,
29,
31,
34,
34,
11,
14,
15,
21,
12,
18,
35,
13,
20,
36,
16,
17,
37,
19,
26,
17,
38,
39,
22,
24,
25,
40,
19,
41,
42,
43,
44,
23,
45,
46,
47,
48,
49,
23,
28,
50,
51,
27,
52,
53,
54,
55,
56,
30,
29,
58,
59,
29,
61,
62,
63,
32,
33,
64,
65,
34,
66,
67
},
order {
ionic,
single,
single,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 14,
bottom 15,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 18,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 20,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 16,
bottom 17,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 10,
bottom 19,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 24,
bottom 22,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 13,
below 40,
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,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 160408, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 90465, 10, -4 },
{ 108722, 10, -4 },
{ 2, 10, 0 },
{ 118879, 10, -4 },
{ 152308, 10, -4 },
{ 142151, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 4751, 10, -3 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 4743, 10, -3 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 47587, 10, -4 },
{ 91493, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 100622, 10, -4 },
{ 117851, 10, -4 },
{ 125951, 10, -4 },
{ 135079, 10, -4 },
{ 14318, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5661, 10, -3 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 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 },
{ 84476, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 4795, 10, -3 },
{ 381, 10, -2 },
{ 97146, 10, -4 },
{ 105074, 10, -4 },
{ 129427, 10, -4 },
{ 121498, 10, -4 },
{ 131603, 10, -4 },
{ 139532, 10, -4 }
},
y {
{ 19425, 10, -4 },
{ 15954, 10, -4 },
{ 8391, 10, -4 },
{ 22249, 10, -4 },
{ 14083, 10, -4 },
{ -27133, 10, -4 },
{ 52, 10, -4 },
{ 13561, 10, -4 },
{ 27591, 10, -4 },
{ 3391, 10, -4 },
{ -6609, 10, -4 },
{ -11609, 10, -4 },
{ -6609, 10, -4 },
{ 6438, 10, -4 },
{ 8391, 10, -4 },
{ -11678, 10, -4 },
{ 3391, 10, -4 },
{ -9657, 10, -4 },
{ -1609, 10, -4 },
{ -22024, 10, -4 },
{ 13391, 10, -4 },
{ -22094, 10, -4 },
{ -27302, 10, -4 },
{ -6037, 10, -4 },
{ -1678, 10, -4 },
{ 12302, 10, -4 },
{ -11316, 10, -4 },
{ -27591, 10, -4 },
{ -22166, 10, -4 },
{ 8219, 10, -4 },
{ 9999, 10, -4 },
{ 15863, 10, -4 },
{ 1178, 10, -3 },
{ 17644, 10, -4 },
{ -15062, 10, -4 },
{ -15802, 10, -4 },
{ -2359, 10, -4 },
{ 1314, 10, -3 },
{ 1314, 10, -3 },
{ 9591, 10, -4 },
{ -15326, 10, -4 },
{ -12749, 10, -4 },
{ -5757, 10, -4 },
{ 2538, 10, -4 },
{ -27828, 10, -4 },
{ -20869, 10, -4 },
{ 13391, 10, -4 },
{ 19591, 10, -4 },
{ 13391, 10, -4 },
{ -32062, 10, -4 },
{ -32031, 10, -4 },
{ -137, 10, -3 },
{ -1216, 10, -4 },
{ -1726, 10, -4 },
{ 4522, 10, -4 },
{ -163, 10, -3 },
{ 20554, 10, -4 },
{ -5464, 10, -4 },
{ -1233, 10, -3 },
{ 14591, 10, -4 },
{ -33791, 10, -4 },
{ 3085, 10, -4 },
{ 3904, 10, -4 },
{ 20997, 10, -4 },
{ 20178, 10, -4 },
{ 6646, 10, -4 },
{ 7466, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
10,
11,
12,
13,
14,
16,
17
},
aid2 {
21,
35,
36,
37,
2,
25,
3
}
}
}
}
}
},
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 { 915, 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 8
},
{
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 2
},
{
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 7
},
{
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 '00000371F0783C200000000000000000000000000001800000003060
80000000000060C00000001A00000800000F54A080020208000006008802A0D208020000002000
00000801400048001012000104024000058000080103CBCCF0CF8000000000000000C000060000
30000180000C000000'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 "sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-1
0,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenant
hren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoate"
},
{
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 "sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-1
0,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenant
hren-17-yl]-2-oxoethoxy]-4-oxobutanoate"
},
{
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 "sodium;4-[2-[(8S,9S,10R,11S,13
S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9
,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethox
y]-4-oxobutanoate"
},
{
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 "sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-1
0,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenant
hren-17-yl]-2-oxoethoxy]-4-oxobutanoate"
},
{
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 "sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11
,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclop
enta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-4-oxidanylidene-butanoate"
},
{
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 "sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3
-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenan
thren-17-yl]-2-keto-ethoxy]-4-keto-butyrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-
10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,2
2,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/
m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HHZQLQREDATOBM-CODXZCKSSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "484.20731229"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H33NaO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "484.5"
},
{
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=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)[O-])
O)C)O.[Na+]"
},
{
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=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@
@]4(C(=O)COC(=O)CCC(=O)[O-])O)C)O.[Na+]"
},
{
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 { 141, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "484.20731229"
}
},
count {
heavy-atom 34,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}