PC-Compounds ::= {
{
id {
id cid 70583038
},
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,
68
},
element {
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
10,
52,
13,
53,
20,
24,
58,
26,
7,
10,
11,
17,
8,
12,
31,
9,
16,
32,
13,
14,
33,
15,
20,
13,
34,
35,
15,
36,
37,
38,
19,
21,
22,
39,
40,
18,
41,
42,
43,
44,
45,
19,
46,
47,
23,
24,
48,
49,
50,
25,
51,
26,
54,
55,
56,
26,
57,
28,
29,
59,
60,
30,
61,
62,
63,
64,
65,
66,
67,
68
},
order {
single,
single,
single,
single,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 11,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 8,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 16,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 13,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 6,
bottom 15,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 9,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 19,
bottom 21,
below 22,
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,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 60319, 10, -4 },
{ 2795, 10, -3 },
{ 70465, 10, -4 },
{ 88722, 10, -4 },
{ 0, 10, 0 },
{ 53931, 10, -4 },
{ 53931, 10, -4 },
{ 45271, 10, -4 },
{ 3661, 10, -3 },
{ 63393, 10, -4 },
{ 45271, 10, -4 },
{ 63393, 10, -4 },
{ 3661, 10, -3 },
{ 2751, 10, -3 },
{ 69229, 10, -4 },
{ 45431, 10, -4 },
{ 53931, 10, -4 },
{ 36451, 10, -4 },
{ 2743, 10, -3 },
{ 71493, 10, -4 },
{ 27587, 10, -4 },
{ 18242, 10, -4 },
{ 18076, 10, -4 },
{ 80622, 10, -4 },
{ 8763, 10, -4 },
{ 8679, 10, -4 },
{ 51521, 10, -4 },
{ 42861, 10, -4 },
{ 60181, 10, -4 },
{ 342, 10, -2 },
{ 5483, 10, -3 },
{ 52664, 10, -4 },
{ 43972, 10, -4 },
{ 49256, 10, -4 },
{ 41285, 10, -4 },
{ 60883, 10, -4 },
{ 68767, 10, -4 },
{ 3661, 10, -3 },
{ 73838, 10, -4 },
{ 73838, 10, -4 },
{ 47612, 10, -4 },
{ 51523, 10, -4 },
{ 60131, 10, -4 },
{ 53931, 10, -4 },
{ 47731, 10, -4 },
{ 32478, 10, -4 },
{ 4046, 10, -3 },
{ 33787, 10, -4 },
{ 27635, 10, -4 },
{ 21388, 10, -4 },
{ 18361, 10, -4 },
{ 64476, 10, -4 },
{ 2795, 10, -3 },
{ 181, 10, -2 },
{ 77146, 10, -4 },
{ 85074, 10, -4 },
{ 343, 10, -3 },
{ 94382, 10, -4 },
{ 55506, 10, -4 },
{ 47536, 10, -4 },
{ 38875, 10, -4 },
{ 46846, 10, -4 },
{ 57081, 10, -4 },
{ 65551, 10, -4 },
{ 63281, 10, -4 },
{ 373, 10, -2 },
{ 28831, 10, -4 },
{ 31101, 10, -4 }
},
y {
{ 49745, 10, -4 },
{ 42182, 10, -4 },
{ 5604, 10, -3 },
{ 47874, 10, -4 },
{ 6658, 10, -4 },
{ 37182, 10, -4 },
{ 27182, 10, -4 },
{ 22182, 10, -4 },
{ 27182, 10, -4 },
{ 40229, 10, -4 },
{ 42182, 10, -4 },
{ 24134, 10, -4 },
{ 37182, 10, -4 },
{ 22113, 10, -4 },
{ 32182, 10, -4 },
{ 11767, 10, -4 },
{ 47182, 10, -4 },
{ 6489, 10, -4 },
{ 11697, 10, -4 },
{ 46093, 10, -4 },
{ 32113, 10, -4 },
{ 27754, 10, -4 },
{ 62, 10, -2 },
{ 4201, 10, -3 },
{ 22475, 10, -4 },
{ 11625, 10, -4 },
{ 8679, 10, -3 },
{ 8179, 10, -3 },
{ 8179, 10, -3 },
{ 8679, 10, -3 },
{ 18729, 10, -4 },
{ 17988, 10, -4 },
{ 31432, 10, -4 },
{ 46931, 10, -4 },
{ 46931, 10, -4 },
{ 18465, 10, -4 },
{ 21042, 10, -4 },
{ 43382, 10, -4 },
{ 28034, 10, -4 },
{ 36329, 10, -4 },
{ 5963, 10, -4 },
{ 12922, 10, -4 },
{ 47182, 10, -4 },
{ 53382, 10, -4 },
{ 47182, 10, -4 },
{ 1729, 10, -4 },
{ 176, 10, -3 },
{ 32065, 10, -4 },
{ 38313, 10, -4 },
{ 32161, 10, -4 },
{ 33953, 10, -4 },
{ 54345, 10, -4 },
{ 48382, 10, -4 },
{ 0, 10, 0 },
{ 36876, 10, -4 },
{ 37695, 10, -4 },
{ 25636, 10, -4 },
{ 45342, 10, -4 },
{ 9154, 10, -3 },
{ 9154, 10, -3 },
{ 77041, 10, -4 },
{ 77041, 10, -4 },
{ 76421, 10, -4 },
{ 7869, 10, -3 },
{ 8716, 10, -3 },
{ 9216, 10, -3 },
{ 8989, 10, -3 },
{ 81421, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
6,
7,
8,
9,
10,
13,
14
},
aid2 {
17,
31,
32,
33,
1,
2,
21
}
}
}
}
}
},
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 { 726, 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 5
},
{
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 3
},
{
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 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 "2021.05.07"
},
value binary '00000371F07838000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F54A080020200000002008802A05200020000002000
00080801400048001012000100004000058000080183C8CCF0CF8000000000000000C000060000
30000180000C000000'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 "butane;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-h
ydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]ph
enanthren-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 "butane;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-h
ydroxy-1-oxoethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta
[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 "butane;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-
7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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 "butane;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-h
ydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]ph
enanthren-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 "butane;(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bi
s(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopen
ta[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 "(8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-11,17-dihydroxy-1
0,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
;n-butane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H28O5.C4H10/c1-19-7-5-13(23)9-12(19)3-4-14-15-
6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;1-3-4-2/h5,7,9,14-16,18,22,24,
26H,3-4,6,8,10-11H2,1-2H3;3-4H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QJJGIRTUGCIDPL-WDCKKOMHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.27192431"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H38O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC.CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC.C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)
CCC4=CC(=O)C=C[C@]34C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 948, 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 "418.27192431"
}
},
count {
heavy-atom 30,
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
}
}
}