PC-Compounds ::= {
{
id {
id cid 9835303
},
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
},
element {
o,
o,
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,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20
},
aid2 {
8,
46,
20,
48,
4,
5,
10,
21,
7,
8,
14,
6,
12,
22,
9,
11,
23,
9,
24,
25,
13,
26,
27,
28,
13,
29,
30,
15,
17,
31,
16,
32,
33,
34,
35,
36,
37,
38,
16,
19,
39,
40,
18,
41,
42,
20,
43,
44,
20,
45,
47
},
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 10,
bottom 5,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 8,
bottom 7,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 6,
bottom 12,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 9,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 13,
bottom 4,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 17,
bottom 15,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 18,
bottom 19,
below 47,
parity clockwise,
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
},
conformers {
{
x {
{ 91857, 10, -4 },
{ 25357, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 70628, 10, -4 },
{ 8875, 10, -3 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 52868, 10, -4 },
{ 70789, 10, -4 },
{ 94586, 10, -4 },
{ 79288, 10, -4 },
{ 52787, 10, -4 },
{ 61808, 10, -4 },
{ 43599, 10, -4 },
{ 3412, 10, -3 },
{ 43433, 10, -4 },
{ 34037, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 94875, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 53031, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 43457, 10, -4 },
{ 97924, 10, -4 },
{ 28686, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 21128, 10, -4 },
{ -21948, 10, -4 },
{ -1425, 10, -4 },
{ 8575, 10, -4 },
{ -6425, 10, -4 },
{ -1425, 10, -4 },
{ 13575, 10, -4 },
{ 11623, 10, -4 },
{ 8575, 10, -4 },
{ -4472, 10, -4 },
{ -6493, 10, -4 },
{ -1684, 10, -3 },
{ 3575, 10, -4 },
{ 18575, 10, -4 },
{ -16909, 10, -4 },
{ -22117, 10, -4 },
{ -852, 10, -4 },
{ -6132, 10, -4 },
{ -22406, 10, -4 },
{ -16981, 10, -4 },
{ -9877, 10, -4 },
{ -10618, 10, -4 },
{ 2825, 10, -4 },
{ 18325, 10, -4 },
{ 18325, 10, -4 },
{ 12585, 10, -4 },
{ 14401, 10, -4 },
{ 7499, 10, -4 },
{ -10141, 10, -4 },
{ -7564, 10, -4 },
{ 2005, 10, -4 },
{ -22644, 10, -4 },
{ -15685, 10, -4 },
{ -572, 10, -4 },
{ 7723, 10, -4 },
{ 18575, 10, -4 },
{ 24775, 10, -4 },
{ 18575, 10, -4 },
{ -26877, 10, -4 },
{ -26846, 10, -4 },
{ 3814, 10, -4 },
{ 3968, 10, -4 },
{ -279, 10, -4 },
{ -7146, 10, -4 },
{ -28606, 10, -4 },
{ 22406, 10, -4 },
{ -1385, 10, -3 },
{ -18827, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
3,
4,
5,
6,
8,
11,
20
},
aid2 {
21,
14,
22,
23,
1,
31,
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 { 429, 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 '00000371E07830000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F14A080020200000002008002204200000000002000
0000080000000800140200010000500004800008100380C0F00F80000000000000008000040000
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 "(3S,8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,6,7,8,9,10,11,1
2,14,15,16,17-tetradecahydrocyclopenta[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)-13-methyl-1,2,3,6,7,8,9,10,11,1
2,14,15,16,17-tetradecahydrocyclopenta[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)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydroc
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)-13-methyl-1,2,3,6,7,8,9,10,11,1
2,14,15,16,17-tetradecahydrocyclopenta[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)-13-methyl-1,2,3,6,7,8,9,10,11,1
2,14,15,16,17-tetradecahydrocyclopenta[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)-13-methyl-1,2,3,6,7,8,9,10,11,1
2,14,15,16,17-tetradecahydrocyclopenta[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/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-1
5(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18
-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CMXKUJNZWYTFJN-XFUVECHXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "276.208930132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H28O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "276.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2O)CCC4=CC(CCC34)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]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@H]
34)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 "276.208930132"
}
},
count {
heavy-atom 20,
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
}
}
}