PC-Compounds ::= {
{
id {
id cid 5753
},
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
},
element {
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,
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,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
25,
25
},
aid2 {
12,
51,
21,
24,
25,
55,
6,
7,
13,
26,
10,
11,
17,
8,
14,
27,
9,
12,
28,
16,
19,
20,
12,
29,
30,
15,
21,
31,
32,
15,
33,
34,
18,
35,
36,
37,
38,
18,
23,
39,
40,
41,
42,
43,
22,
44,
45,
46,
47,
48,
25,
24,
49,
50,
24,
52,
53,
54
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 13,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 10,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 8,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 19,
bottom 16,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 21,
bottom 15,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 8,
below 32,
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
},
conformers {
{
x {
{ 4795, 10, -3 },
{ 79821, 10, -4 },
{ 2, 10, 0 },
{ 99391, 10, -4 },
{ 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 },
{ 865, 10, -2 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 96285, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 79018, 10, -4 },
{ 5661, 10, -3 },
{ 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 },
{ 4795, 10, -3 },
{ 381, 10, -2 },
{ 9649, 10, -3 },
{ 102423, 10, -4 },
{ 105458, 10, -4 }
},
y {
{ 7792, 10, -4 },
{ 22787, 10, -4 },
{ -27732, 10, -4 },
{ 26912, 10, -4 },
{ -7208, 10, -4 },
{ 2792, 10, -4 },
{ -12208, 10, -4 },
{ -7208, 10, -4 },
{ -12277, 10, -4 },
{ 7792, 10, -4 },
{ 5839, 10, -4 },
{ 2792, 10, -4 },
{ -10256, 10, -4 },
{ -22624, 10, -4 },
{ -2208, 10, -4 },
{ -22693, 10, -4 },
{ 12792, 10, -4 },
{ -27901, 10, -4 },
{ -6636, 10, -4 },
{ -2277, 10, -4 },
{ 15344, 10, -4 },
{ -11916, 10, -4 },
{ -2819, 10, -3 },
{ -22765, 10, -4 },
{ 17406, 10, -4 },
{ -15661, 10, -4 },
{ -16402, 10, -4 },
{ -2958, 10, -4 },
{ 12541, 10, -4 },
{ 12541, 10, -4 },
{ 10232, 10, -4 },
{ 8992, 10, -4 },
{ -15925, 10, -4 },
{ -13348, 10, -4 },
{ -28427, 10, -4 },
{ -21468, 10, -4 },
{ -6356, 10, -4 },
{ 1939, 10, -4 },
{ 12792, 10, -4 },
{ 18992, 10, -4 },
{ 12792, 10, -4 },
{ -32661, 10, -4 },
{ -3263, 10, -3 },
{ -1969, 10, -4 },
{ -1816, 10, -4 },
{ -2325, 10, -4 },
{ 3923, 10, -4 },
{ -2229, 10, -4 },
{ -6063, 10, -4 },
{ -12929, 10, -4 },
{ 13992, 10, -4 },
{ -3439, 10, -3 },
{ 1121, 10, -3 },
{ 16533, 10, -4 },
{ 2819, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
5,
6,
7,
8,
9,
11,
12
},
aid2 {
26,
17,
27,
28,
20,
21,
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 { 638, 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 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 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 "2021.10.14"
},
value binary '00000371E07838000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F14A080020200000002008802A05200020000002000
0000080140004800101200010000400004800008010388CCF0CF8000000000000000C000060000
300001000008000000'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 "(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl
)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenant
hren-3-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxy-1-oxo
ethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]ph
enanthren-3-one"
},
{
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 "(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,
11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl
)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenant
hren-3-one"
},
{
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 "(8S,9S,10R,11S,13S,14S,17S)-10,13-dimethyl-11-oxidanyl-17-
(2-oxidanylethanoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phe
nanthren-3-one"
},
{
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 "(8S,9S,10R,11S,13S,14S,17S)-17-glycoloyl-11-hydroxy-10,13-
dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-o
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16
(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t1
4-,15-,16+,17-,19+,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OMFXVFTZEKFJBZ-HJTSIMOOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 19, 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 "346.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "346.5"
},
{
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(C3CCC4C(=O)CO)C)O"
},
{
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@
@H]4C(=O)CO)C)O"
},
{
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 { 746, 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 "346.21440943"
}
},
count {
heavy-atom 25,
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 1,
tautomers 20
}
}
}