PC-Compounds ::= {
{
id {
id cid 234454
},
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
},
element {
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
22,
22,
22
},
aid2 {
12,
49,
21,
4,
5,
13,
23,
6,
11,
24,
8,
12,
16,
7,
9,
25,
10,
17,
18,
9,
26,
27,
28,
29,
14,
19,
30,
14,
31,
32,
15,
33,
15,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
20,
46,
21,
47,
48,
21,
22,
50,
51,
52
},
order {
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 13,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 6,
bottom 11,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 12,
bottom 8,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 9,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 17,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 14,
bottom 19,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 15,
bottom 5,
below 33,
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
},
conformers {
{
x {
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 73931, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4743, 10, -3 },
{ 65431, 10, -4 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 56451, 10, -4 },
{ 89229, 10, -4 },
{ 73931, 10, -4 },
{ 47587, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 20161, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 47463, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 79018, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 38361, 10, -4 },
{ 34103, 10, -4 },
{ 42085, 10, -4 },
{ 92566, 10, -4 },
{ 23323, 10, -4 },
{ 14828, 10, -4 },
{ 16999, 10, -4 }
},
y {
{ 21128, 10, -4 },
{ -21948, 10, -4 },
{ -1425, 10, -4 },
{ -6425, 10, -4 },
{ 8575, 10, -4 },
{ -1425, 10, -4 },
{ -6493, 10, -4 },
{ 13575, 10, -4 },
{ 8575, 10, -4 },
{ -16909, 10, -4 },
{ -1684, 10, -3 },
{ 11623, 10, -4 },
{ -4472, 10, -4 },
{ -22117, 10, -4 },
{ 3575, 10, -4 },
{ 18575, 10, -4 },
{ 3507, 10, -4 },
{ -852, 10, -4 },
{ -22406, 10, -4 },
{ -6132, 10, -4 },
{ -16981, 10, -4 },
{ -1032, 10, -4 },
{ -9877, 10, -4 },
{ -10618, 10, -4 },
{ 2825, 10, -4 },
{ 18325, 10, -4 },
{ 18325, 10, -4 },
{ 14401, 10, -4 },
{ 7499, 10, -4 },
{ -25409, 10, -4 },
{ -22644, 10, -4 },
{ -15685, 10, -4 },
{ 16016, 10, -4 },
{ -10141, 10, -4 },
{ -7564, 10, -4 },
{ -26877, 10, -4 },
{ -26846, 10, -4 },
{ -572, 10, -4 },
{ 7723, 10, -4 },
{ 18575, 10, -4 },
{ 24775, 10, -4 },
{ 18575, 10, -4 },
{ 3459, 10, -4 },
{ 9706, 10, -4 },
{ 3554, 10, -4 },
{ 5347, 10, -4 },
{ -27166, 10, -4 },
{ -27135, 10, -4 },
{ 22406, 10, -4 },
{ 4301, 10, -4 },
{ 213, 10, -3 },
{ -6365, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
3,
4,
5,
6,
7,
10,
12
},
aid2 {
23,
24,
16,
25,
17,
30,
1
}
}
}
}
}
},
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 { 536, 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 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 '00000371E07830000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F14A080020200000002008802A05200000000002000
0000080100004800101200010000400004800008018388C8F08F80000000000000008000040000
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 "(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-4,
5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 "(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-4,
5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 "(5S,8R,9S,10S,13S,14
S,17S)-17-hydroxy-2,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-d
odecahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-4,
5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 "(5S,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-17-oxidanyl-4
,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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 "(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-4,
5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6
-7-18(22)19(15,2)9-8-16(14)20/h11,13-16,18,22H,4-10H2,1-3H3/t13-,14-,15-,16-,1
8-,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 "GYBGISLVORKLBN-YNZDMMAESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "302.224580195"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H30O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "302.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2(C(CCC3C2CCC4(C3CCC4O)C)CC1=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O
)C)CC1=O)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 { 373, 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 "302.224580195"
}
},
count {
heavy-atom 22,
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 1,
tautomers -1
}
}
}