PC-Compounds ::= {
{
id {
id cid 229021
},
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
},
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,
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,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22
},
aid2 {
7,
53,
22,
54,
4,
7,
9,
14,
5,
11,
23,
6,
13,
24,
8,
10,
25,
12,
18,
15,
16,
19,
10,
26,
27,
28,
29,
12,
30,
31,
32,
33,
17,
34,
35,
36,
37,
38,
17,
20,
21,
39,
40,
41,
42,
43,
44,
45,
46,
47,
22,
48,
49,
22,
50,
51,
52
},
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 7,
bottom 9,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 11,
bottom 5,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 13,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 10,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 12,
bottom 3,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 16,
bottom 15,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 21,
bottom 20,
below 52,
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
},
conformers {
{
x {
{ 96851, 10, -4 },
{ 25357, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 52868, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 94586, 10, -4 },
{ 70789, 10, -4 },
{ 79288, 10, -4 },
{ 52787, 10, -4 },
{ 43599, 10, -4 },
{ 61808, 10, -4 },
{ 85677, 10, -4 },
{ 52945, 10, -4 },
{ 43433, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 61832, 10, -4 },
{ 91577, 10, -4 },
{ 83771, 10, -4 },
{ 79777, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 34025, 10, -4 },
{ 10251, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 1812, 10, -3 },
{ -21314, 10, -4 },
{ 9209, 10, -4 },
{ -791, 10, -4 },
{ -5791, 10, -4 },
{ -791, 10, -4 },
{ 12257, 10, -4 },
{ -5859, 10, -4 },
{ 14209, 10, -4 },
{ 9209, 10, -4 },
{ -3838, 10, -4 },
{ 4209, 10, -4 },
{ -16206, 10, -4 },
{ 19209, 10, -4 },
{ -16275, 10, -4 },
{ -218, 10, -4 },
{ -21483, 10, -4 },
{ 21772, 10, -4 },
{ 414, 10, -3 },
{ -21772, 10, -4 },
{ -5498, 10, -4 },
{ -16348, 10, -4 },
{ -9243, 10, -4 },
{ -9984, 10, -4 },
{ 3459, 10, -4 },
{ 18959, 10, -4 },
{ 18959, 10, -4 },
{ 15035, 10, -4 },
{ 8133, 10, -4 },
{ -9507, 10, -4 },
{ -693, 10, -3 },
{ 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 },
{ -27683, 10, -4 },
{ 23678, 10, -4 },
{ 27672, 10, -4 },
{ 19867, 10, -4 },
{ 4093, 10, -4 },
{ 1034, 10, -3 },
{ 4188, 10, -4 },
{ -26532, 10, -4 },
{ -26501, 10, -4 },
{ 355, 10, -4 },
{ -6512, 10, -4 },
{ -22548, 10, -4 },
{ 15589, 10, -4 },
{ -18193, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
3,
4,
5,
6,
7,
8,
22
},
aid2 {
14,
23,
24,
25,
1,
19,
2
}
}
}
}
}
},
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 { 512, 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 2
},
{
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 '00000371F07830000000000000000000000000000001800000003060
80000000000060800000001A00000800000F54A080020200000002008002204200000000002000
0000080000000800100200010000400004C00008000380C0F00F8000000000000000C000040000
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 "(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,
9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,
9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(3S,8R,9S,10R,13S,14
S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydroc
yclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,
9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,
9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,
9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-
10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,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 "WRWBCPJQPDHXTJ-DTMQFJJTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "304.240230259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H32O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "304.5"
},
{
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)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](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(
C)O)C)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 { 405, 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 "304.240230259"
}
},
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
}
}
}