PC-Compounds ::= {
{
id {
id cid 20054971
},
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
},
element {
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,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27
},
aid2 {
7,
53,
22,
23,
4,
7,
8,
14,
5,
9,
28,
6,
13,
29,
10,
11,
30,
12,
17,
11,
31,
32,
12,
33,
34,
15,
16,
19,
35,
36,
37,
38,
18,
39,
40,
41,
42,
43,
18,
21,
20,
44,
45,
46,
47,
48,
49,
50,
51,
52,
22,
54,
55,
22,
56,
24,
25,
57,
26,
58,
59,
27,
60,
61,
27,
62,
63,
64,
65
},
order {
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,
double,
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 7,
bottom 8,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 9,
bottom 5,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 13,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 11,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 12,
bottom 3,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 16,
bottom 15,
below 19,
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
},
conformers {
{
x {
{ 115948, 10, -4 },
{ 44455, 10, -4 },
{ 98385, 10, -4 },
{ 98385, 10, -4 },
{ 89725, 10, -4 },
{ 81065, 10, -4 },
{ 107848, 10, -4 },
{ 89725, 10, -4 },
{ 107848, 10, -4 },
{ 71965, 10, -4 },
{ 81065, 10, -4 },
{ 113684, 10, -4 },
{ 89886, 10, -4 },
{ 98385, 10, -4 },
{ 71885, 10, -4 },
{ 62697, 10, -4 },
{ 104774, 10, -4 },
{ 80905, 10, -4 },
{ 72042, 10, -4 },
{ 53218, 10, -4 },
{ 6253, 10, -3 },
{ 53134, 10, -4 },
{ 35814, 10, -4 },
{ 34807, 10, -4 },
{ 26663, 10, -4 },
{ 25033, 10, -4 },
{ 2, 10, 0 },
{ 99285, 10, -4 },
{ 97119, 10, -4 },
{ 88426, 10, -4 },
{ 9371, 10, -3 },
{ 8574, 10, -3 },
{ 105337, 10, -4 },
{ 113221, 10, -4 },
{ 78944, 10, -4 },
{ 74959, 10, -4 },
{ 118292, 10, -4 },
{ 118292, 10, -4 },
{ 92066, 10, -4 },
{ 95977, 10, -4 },
{ 104585, 10, -4 },
{ 98385, 10, -4 },
{ 92185, 10, -4 },
{ 66779, 10, -4 },
{ 58797, 10, -4 },
{ 110674, 10, -4 },
{ 102868, 10, -4 },
{ 98874, 10, -4 },
{ 80929, 10, -4 },
{ 78242, 10, -4 },
{ 7209, 10, -3 },
{ 65842, 10, -4 },
{ 121608, 10, -4 },
{ 51172, 10, -4 },
{ 47101, 10, -4 },
{ 62554, 10, -4 },
{ 35465, 10, -4 },
{ 41007, 10, -4 },
{ 35479, 10, -4 },
{ 21633, 10, -4 },
{ 29742, 10, -4 },
{ 26972, 10, -4 },
{ 19379, 10, -4 },
{ 14998, 10, -4 },
{ 15834, 10, -4 }
},
y {
{ 1812, 10, -3 },
{ -21314, 10, -4 },
{ 9209, 10, -4 },
{ -791, 10, -4 },
{ -5791, 10, -4 },
{ -791, 10, -4 },
{ 12257, 10, -4 },
{ 14209, 10, -4 },
{ -3838, 10, -4 },
{ -5859, 10, -4 },
{ 9209, 10, -4 },
{ 4209, 10, -4 },
{ -16206, 10, -4 },
{ 19209, 10, -4 },
{ -16275, 10, -4 },
{ -218, 10, -4 },
{ 21772, 10, -4 },
{ -21483, 10, -4 },
{ 414, 10, -3 },
{ -5498, 10, -4 },
{ -21772, 10, -4 },
{ -16348, 10, -4 },
{ -16281, 10, -4 },
{ -6332, 10, -4 },
{ -20313, 10, -4 },
{ -4215, 10, -4 },
{ -12856, 10, -4 },
{ -9243, 10, -4 },
{ -9984, 10, -4 },
{ 3459, 10, -4 },
{ 18959, 10, -4 },
{ 18959, 10, -4 },
{ -9507, 10, -4 },
{ -693, 10, -3 },
{ 15035, 10, -4 },
{ 8133, 10, -4 },
{ 62, 10, -4 },
{ 8357, 10, -4 },
{ -2201, 10, -3 },
{ -15051, 10, -4 },
{ 19209, 10, -4 },
{ 25409, 10, -4 },
{ 19209, 10, -4 },
{ 4448, 10, -4 },
{ 4602, 10, -4 },
{ 23678, 10, -4 },
{ 27672, 10, -4 },
{ 19867, 10, -4 },
{ -27683, 10, -4 },
{ 4093, 10, -4 },
{ 1034, 10, -3 },
{ 4188, 10, -4 },
{ 15589, 10, -4 },
{ 355, 10, -4 },
{ -6512, 10, -4 },
{ -27972, 10, -4 },
{ -22471, 10, -4 },
{ -6355, 10, -4 },
{ -168, 10, -4 },
{ -23938, 10, -4 },
{ -25694, 10, -4 },
{ 1674, 10, -4 },
{ -1671, 10, -4 },
{ -9192, 10, -4 },
{ -17447, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
3,
4,
5,
6,
7,
10
},
aid2 {
14,
28,
29,
30,
1,
19
}
}
}
}
}
},
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 { 672, 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 2
},
{
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 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 '00000371F07830000000000000000000000000000001830000003040
80000000000060800000001A00000800000F54A080020200000006008002204200000008002020
0000080000000808000200010002400004800008800380C0F00F80000000000000008000040000
20000180000C000000'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)-3-(cyclopentoxy)-10,13,17-trimethy
l-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol"
},
{
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 "(8R,9S,10R,13S,14S,17S)-3-cyclopentyloxy-10,13,17-trimethy
l-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol"
},
{
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,17S)-3-cyclopentyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydro
cyclopenta[a]phenanthren-17-ol"
},
{
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)-3-cyclopentyloxy-10,13,17-trimethy
l-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol"
},
{
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)-3-cyclopentyloxy-10,13,17-trimethy
l-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol"
},
{
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 "(8R,9S,10R,13S,14S,17S)-3-(cyclopentoxy)-10,13,17-trimethy
l-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H38O2/c1-23-13-10-19(27-18-6-4-5-7-18)16-17(23
)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h8,16,18,20-22,26H,4-7,9-15H2,
1-3H3/t20-,21+,22+,23+,24+,25+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZUBDXGHKAAMAAA-RFXJPFPRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 56, 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 "370.287180451"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H38O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "370.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC(=CC1=CCC3C2CCC4(C3CCC4(C)O)C)OC5CCCC5"
},
{
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(=CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)
C)OC5CCCC5"
},
{
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 { 295, 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 "370.287180451"
}
},
count {
heavy-atom 27,
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
}
}
}