PC-Compounds ::= {
{
id {
id cid 68952
},
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,
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,
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,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30
},
aid2 {
10,
23,
21,
57,
22,
23,
6,
7,
11,
31,
9,
10,
16,
8,
15,
32,
12,
13,
33,
12,
34,
35,
14,
36,
14,
37,
38,
39,
40,
18,
19,
41,
42,
43,
17,
44,
45,
46,
47,
48,
18,
49,
50,
21,
20,
51,
52,
22,
53,
54,
22,
24,
25,
55,
56,
26,
58,
59,
27,
28,
60,
29,
61,
62,
30,
63,
64,
30,
65,
66,
67,
68
},
order {
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 11,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 9,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 8,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 14,
bottom 6,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 19,
bottom 18,
below 41,
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,
68
},
conformers {
{
x {
{ 865, 10, -2 },
{ 38114, 10, -4 },
{ 2, 10, 0 },
{ 102963, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 38242, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 96285, 10, -4 },
{ 99391, 10, -4 },
{ 109176, 10, -4 },
{ 112283, 10, -4 },
{ 121799, 10, -4 },
{ 106419, 10, -4 },
{ 121816, 10, -4 },
{ 112311, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 79018, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 47674, 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 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 99186, 10, -4 },
{ 93253, 10, -4 },
{ 32757, 10, -4 },
{ 109382, 10, -4 },
{ 115315, 10, -4 },
{ 116659, 10, -4 },
{ 123077, 10, -4 },
{ 127966, 10, -4 },
{ 101819, 10, -4 },
{ 101805, 10, -4 },
{ 127981, 10, -4 },
{ 123116, 10, -4 },
{ 114843, 10, -4 },
{ 106947, 10, -4 }
},
y {
{ 867, 10, -3 },
{ -44864, 10, -4 },
{ -34406, 10, -4 },
{ 3289, 10, -4 },
{ -13883, 10, -4 },
{ -3883, 10, -4 },
{ -18883, 10, -4 },
{ -13883, 10, -4 },
{ 1117, 10, -4 },
{ -835, 10, -4 },
{ -1693, 10, -3 },
{ -3883, 10, -4 },
{ -18951, 10, -4 },
{ -8883, 10, -4 },
{ -29298, 10, -4 },
{ 6117, 10, -4 },
{ -34575, 10, -4 },
{ -29367, 10, -4 },
{ -1331, 10, -3 },
{ -1859, 10, -3 },
{ -34864, 10, -4 },
{ -29439, 10, -4 },
{ 10732, 10, -4 },
{ 20237, 10, -4 },
{ 22299, 10, -4 },
{ 31805, 10, -4 },
{ 34878, 10, -4 },
{ 39905, 10, -4 },
{ 44878, 10, -4 },
{ 47985, 10, -4 },
{ -22335, 10, -4 },
{ -23076, 10, -4 },
{ -9633, 10, -4 },
{ 5867, 10, -4 },
{ 5867, 10, -4 },
{ 3558, 10, -4 },
{ -22599, 10, -4 },
{ -20022, 10, -4 },
{ 1943, 10, -4 },
{ -4959, 10, -4 },
{ -10453, 10, -4 },
{ -1303, 10, -3 },
{ -4735, 10, -4 },
{ -35102, 10, -4 },
{ -28143, 10, -4 },
{ 6117, 10, -4 },
{ 12317, 10, -4 },
{ 6117, 10, -4 },
{ -39335, 10, -4 },
{ -39304, 10, -4 },
{ -8644, 10, -4 },
{ -849, 10, -3 },
{ -12737, 10, -4 },
{ -19604, 10, -4 },
{ 26434, 10, -4 },
{ 21111, 10, -4 },
{ -47985, 10, -4 },
{ 16103, 10, -4 },
{ 21426, 10, -4 },
{ 27413, 10, -4 },
{ 28812, 10, -4 },
{ 35516, 10, -4 },
{ 44062, 10, -4 },
{ 35764, 10, -4 },
{ 4422, 10, -3 },
{ 50941, 10, -4 },
{ 53645, 10, -4 },
{ 51094, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
5,
6,
7,
8,
10,
13
},
aid2 {
31,
16,
32,
33,
1,
41
}
}
}
}
}
},
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 { 733, 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 5
},
{
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 '00000371F07838000000000000000000000000000001830000003060
80000000000060C00000001A00000800000F14A08002020800000600880280D008020000002020
0000080140004800001200000002400004800008010388C8F08F80000000000000008000040000
20000080000C000000'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 "[(8R,9S,10R,13S,14S,17S)-4-hydroxy-13-methyl-3-oxo-2,6,7,8
,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]
3-cyclopentylpropanoate"
},
{
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 "3-cyclopentylpropanoic acid
[(8R,9S,10R,13S,14S,17S)-4-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,1
6,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester"
},
{
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 "[(8R,9S,10R,13S,14S,17<
I>S)-4-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-
1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate"
},
{
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 "[(8R,9S,10R,13S,14S,17S)-4-hydroxy-13-methyl-3-oxo-2,6,7,8
,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]
3-cyclopentylpropanoate"
},
{
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 "[(8R,9S,10R,13S,14S,17S)-13-methyl-4-oxidanyl-3-oxidanylid
ene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-
yl] 3-cyclopentylpropanoate"
},
{
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 "3-cyclopentylpropionic acid
[(8R,9S,10R,13S,14S,17S)-4-hydroxy-3-keto-13-methyl-2,6,7,8,9,10,11,12,14,15,
16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17
)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15
H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KHKDIUPVDIEHAH-KXLSUQFWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 57, 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 "414.27700969"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H38O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "414.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C(C(=O)CCC35)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@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=
C(C(=O)CC[C@H]35)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 { 636, 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 "414.27700969"
}
},
count {
heavy-atom 30,
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 1,
tautomers -1
}
}
}