PC-Compounds ::= {
{
id {
id cid 205969
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20
},
aid2 {
21,
3,
5,
7,
22,
4,
9,
23,
6,
12,
24,
10,
11,
15,
8,
14,
16,
8,
25,
26,
27,
28,
13,
29,
30,
18,
20,
31,
13,
19,
17,
32,
33,
34,
35,
17,
36,
37,
38,
39,
40,
41,
42,
43,
21,
44,
45,
21,
46,
47,
48,
49
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 5,
bottom 7,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 9,
bottom 4,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 6,
bottom 12,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 10,
bottom 11,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 14,
bottom 8,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 20,
bottom 18,
below 31,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 73931, 10, -4 },
{ 4751, 10, -3 },
{ 73931, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 65431, 10, -4 },
{ 38242, 10, -4 },
{ 4743, 10, -3 },
{ 83393, 10, -4 },
{ 56451, 10, -4 },
{ 83393, 10, -4 },
{ 47587, 10, -4 },
{ 73931, 10, -4 },
{ 89229, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 38435, 10, -4 },
{ 2868, 10, -3 },
{ 63972, 10, -4 },
{ 72664, 10, -4 },
{ 7483, 10, -3 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 32927, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 85319, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 95429, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 44634, 10, -4 },
{ 38554, 10, -4 },
{ 32236, 10, -4 }
},
y {
{ -20032, 10, -4 },
{ 491, 10, -4 },
{ -4509, 10, -4 },
{ 491, 10, -4 },
{ -4578, 10, -4 },
{ 10491, 10, -4 },
{ 10491, 10, -4 },
{ 15491, 10, -4 },
{ -14924, 10, -4 },
{ 1063, 10, -4 },
{ -14994, 10, -4 },
{ -2556, 10, -4 },
{ -20202, 10, -4 },
{ 13538, 10, -4 },
{ 5422, 10, -4 },
{ 20491, 10, -4 },
{ 5491, 10, -4 },
{ -4216, 10, -4 },
{ -20491, 10, -4 },
{ 11061, 10, -4 },
{ -15066, 10, -4 },
{ 4741, 10, -4 },
{ -8702, 10, -4 },
{ -7961, 10, -4 },
{ 16317, 10, -4 },
{ 9414, 10, -4 },
{ 2024, 10, -3 },
{ 2024, 10, -3 },
{ -20728, 10, -4 },
{ -13769, 10, -4 },
{ 4256, 10, -4 },
{ -8226, 10, -4 },
{ -5649, 10, -4 },
{ -24962, 10, -4 },
{ -24931, 10, -4 },
{ 19431, 10, -4 },
{ 5374, 10, -4 },
{ 11622, 10, -4 },
{ 547, 10, -3 },
{ 20491, 10, -4 },
{ 26691, 10, -4 },
{ 20491, 10, -4 },
{ 5491, 10, -4 },
{ 1637, 10, -4 },
{ -523, 10, -3 },
{ -26691, 10, -4 },
{ 10942, 10, -4 },
{ 1726, 10, -3 },
{ 11181, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
2,
3,
4,
5,
6,
10
},
aid2 {
22,
23,
24,
15,
16,
20
}
}
}
}
}
},
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 { 542, 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 1
},
{
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 0
},
{
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 '00000371E07820000000000000000000000000000001000000003060
80000000000040C00000001A00000000000F048080000200000000008802A05200000000002000
000808010000480000120001000000000080000801030888C08F80000000000000008000040000
200000000000000000'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 "(1S,8S,9S,10R,13R,14S)-1,10,13-trimethyl-1,2,6,7,8,9,11,12
,14,15-decahydrocyclopenta[a]phenanthren-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 "(1S,8S,9S,10R,13R,14S)-1,10,13-trimethyl-1,2,6,7,8,9,11,12
,14,15-decahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,8S,9S,10R,13R,14
S)-1,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenant
hren-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 "(1S,8S,9S,10R,13R,14S)-1,10,13-trimethyl-1,2,6,7,8,9,11,12
,14,15-decahydrocyclopenta[a]phenanthren-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 "(1S,8S,9S,10R,13R,14S)-1,10,13-trimethyl-1,2,6,7,8,9,11,12
,14,15-decahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,8S,9S,10R,13R,14S)-1,10,13-trimethyl-1,2,6,7,8,9,11,12
,14,15-decahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H28O/c1-13-11-15(21)12-14-6-7-16-17-5-4-9-19(1
7,2)10-8-18(16)20(13,14)3/h4,9,12-13,16-18H,5-8,10-11H2,1-3H3/t13-,16-,17-,18-
,19-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GDONNNQFENTLQC-VWTPSIDOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 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 "284.214015512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H28O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "284.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC(=O)C=C2C1(C3CCC4(C=CCC4C3CC2)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 "C[C@H]1CC(=O)C=C2[C@]1([C@H]3CC[C@@]4(C=CC[C@H]4[C@@H]3CC2
)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 { 171, 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 "284.214015512"
}
},
count {
heavy-atom 21,
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
}
}
}