PC-Compounds ::= {
{
id {
id cid 224004
},
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
},
element {
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,
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,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
13,
24,
22,
24,
5,
8,
10,
27,
6,
12,
28,
7,
14,
29,
11,
13,
18,
9,
16,
20,
15,
19,
30,
11,
31,
32,
33,
34,
15,
35,
36,
17,
37,
17,
38,
39,
40,
41,
21,
42,
43,
44,
45,
46,
47,
48,
22,
49,
50,
51,
52,
53,
22,
23,
54,
55,
56,
57,
25,
26,
58,
59,
60,
61,
62
},
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,
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 4,
above 5,
top 8,
bottom 10,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 12,
bottom 6,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 14,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 13,
bottom 11,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 16,
bottom 9,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 15,
bottom 19,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 17,
bottom 7,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 16,
top 23,
bottom 22,
below 54,
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
},
conformers {
{
x {
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 102963, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 4751, 10, -3 },
{ 4743, 10, -3 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 65431, 10, -4 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 89229, 10, -4 },
{ 73931, 10, -4 },
{ 38076, 10, -4 },
{ 47587, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 20161, 10, -4 },
{ 96285, 10, -4 },
{ 99391, 10, -4 },
{ 109176, 10, -4 },
{ 63972, 10, -4 },
{ 72664, 10, -4 },
{ 7483, 10, -3 },
{ 47463, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 79018, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 34103, 10, -4 },
{ 42085, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 28847, 10, -4 },
{ 23323, 10, -4 },
{ 14828, 10, -4 },
{ 16999, 10, -4 },
{ 99186, 10, -4 },
{ 93253, 10, -4 },
{ 110455, 10, -4 },
{ 115243, 10, -4 },
{ 107898, 10, -4 }
},
y {
{ 14952, 10, -4 },
{ -28124, 10, -4 },
{ 9572, 10, -4 },
{ -76, 10, -2 },
{ -126, 10, -2 },
{ -76, 10, -2 },
{ 24, 10, -2 },
{ -12669, 10, -4 },
{ -23085, 10, -4 },
{ 24, 10, -2 },
{ 74, 10, -2 },
{ -23015, 10, -4 },
{ 5447, 10, -4 },
{ -10648, 10, -4 },
{ -28293, 10, -4 },
{ -7028, 10, -4 },
{ -26, 10, -2 },
{ 124, 10, -2 },
{ -28582, 10, -4 },
{ -2669, 10, -4 },
{ -12307, 10, -4 },
{ -23157, 10, -4 },
{ -7208, 10, -4 },
{ 17014, 10, -4 },
{ 2652, 10, -3 },
{ 28582, 10, -4 },
{ -335, 10, -3 },
{ -16793, 10, -4 },
{ -16052, 10, -4 },
{ -31585, 10, -4 },
{ 8226, 10, -4 },
{ 1323, 10, -4 },
{ 12149, 10, -4 },
{ 12149, 10, -4 },
{ -28819, 10, -4 },
{ -2186, 10, -3 },
{ 9841, 10, -4 },
{ -16317, 10, -4 },
{ -1374, 10, -3 },
{ -33052, 10, -4 },
{ -33022, 10, -4 },
{ -2361, 10, -4 },
{ -2207, 10, -4 },
{ -6747, 10, -4 },
{ 1547, 10, -4 },
{ 124, 10, -2 },
{ 186, 10, -2 },
{ 124, 10, -2 },
{ -33342, 10, -4 },
{ -33311, 10, -4 },
{ -2717, 10, -4 },
{ 3531, 10, -4 },
{ -2621, 10, -4 },
{ -6108, 10, -4 },
{ -1874, 10, -4 },
{ -4046, 10, -4 },
{ -12541, 10, -4 },
{ 32716, 10, -4 },
{ 27393, 10, -4 },
{ 22515, 10, -4 },
{ 2986, 10, -3 },
{ 34649, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
4,
5,
6,
7,
8,
9,
13,
21
},
aid2 {
27,
28,
29,
18,
20,
30,
1,
23
}
}
}
}
}
},
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 { 598, 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 3
},
{
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 0
},
{
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 '00000371F07830000000000000000000000000000001800000003060
C0000000000060C00000001A00000000000F14A080020208000004000800809008000000000000
0000000100000000001200000002000004000000000188C8F08F80000000000000008000040000
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 "[(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2
,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]
propanoate"
},
{
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 "propanoic acid
[(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,
14,15,16,17-tetradecahydrocyclopenta[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 "[(2R,5S,8R,9S,10S,13
S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,
15,16,17-tetradecahydrocyclopenta[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 "[(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2
,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]
propanoate"
},
{
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 "[(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-3-oxidany
lidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthre
n-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 "propionic acid
[(2R,5S,8R,9S,10S,13S,14S,17S)-3-keto-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12
,14,15,16,17-tetradecahydrocyclopenta[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/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(
24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+
,17+,18+,20+,22+,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NOTIQUSPUUHHEH-UXOVVSIBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 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 "360.26644501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H36O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)OC1CCC2C1(CCC3C2CCC4C3(CC(C(=O)C4)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]
3(C[C@H](C(=O)C4)C)C)C"
},
{
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 { 434, 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 "360.26644501"
}
},
count {
heavy-atom 26,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 3
}
}
}