PC-Compounds ::= {
{
id {
id cid 66255
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22
},
aid2 {
6,
46,
23,
4,
6,
8,
13,
5,
9,
24,
7,
14,
25,
11,
15,
10,
12,
26,
10,
27,
28,
11,
29,
30,
31,
32,
33,
34,
17,
18,
35,
19,
36,
37,
16,
38,
39,
20,
40,
41,
17,
42,
43,
22,
21,
44,
45,
47,
48,
49,
50,
51,
52,
23,
53,
54,
23,
55
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 6,
bottom 8,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 9,
bottom 5,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 7,
bottom 14,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 11,
bottom 3,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 12,
bottom 10,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 18,
bottom 17,
below 35,
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
},
conformers {
{
x {
{ 91493, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 89229, 10, -4 },
{ 4751, 10, -3 },
{ 73931, 10, -4 },
{ 65431, 10, -4 },
{ 80319, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 38242, 10, -4 },
{ 65271, 10, -4 },
{ 87023, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 47674, 10, -4 },
{ 80037, 10, -4 },
{ 76051, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 76511, 10, -4 },
{ 7484, 10, -3 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 97153, 10, -4 },
{ 68371, 10, -4 },
{ 59901, 10, -4 },
{ 62171, 10, -4 },
{ 91624, 10, -4 },
{ 9118, 10, -3 },
{ 82423, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 }
},
y {
{ 1441, 10, -3 },
{ -25024, 10, -4 },
{ 5499, 10, -4 },
{ -4501, 10, -4 },
{ -9501, 10, -4 },
{ 8547, 10, -4 },
{ -4501, 10, -4 },
{ 10499, 10, -4 },
{ -7548, 10, -4 },
{ 5499, 10, -4 },
{ 499, 10, -4 },
{ -9569, 10, -4 },
{ 15499, 10, -4 },
{ -19916, 10, -4 },
{ 18062, 10, -4 },
{ -25193, 10, -4 },
{ -19985, 10, -4 },
{ -3928, 10, -4 },
{ 20499, 10, -4 },
{ 25482, 10, -4 },
{ -9208, 10, -4 },
{ -25482, 10, -4 },
{ -20057, 10, -4 },
{ -12953, 10, -4 },
{ -13694, 10, -4 },
{ -251, 10, -4 },
{ 15249, 10, -4 },
{ 15249, 10, -4 },
{ -13217, 10, -4 },
{ -1064, 10, -3 },
{ 11325, 10, -4 },
{ 4423, 10, -4 },
{ -3648, 10, -4 },
{ 4647, 10, -4 },
{ -1071, 10, -4 },
{ 14423, 10, -4 },
{ 21325, 10, -4 },
{ -2572, 10, -3 },
{ -18761, 10, -4 },
{ 22955, 10, -4 },
{ 15161, 10, -4 },
{ -29953, 10, -4 },
{ -29922, 10, -4 },
{ 738, 10, -4 },
{ 892, 10, -4 },
{ 11879, 10, -4 },
{ 25869, 10, -4 },
{ 23599, 10, -4 },
{ 1513, 10, -3 },
{ 21326, 10, -4 },
{ 30083, 10, -4 },
{ 29639, 10, -4 },
{ -3355, 10, -4 },
{ -10222, 10, -4 },
{ -31682, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
3,
4,
5,
6,
7,
12
},
aid2 {
13,
24,
25,
1,
26,
35
}
}
}
}
}
},
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 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 '00000371F07830000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F448080000200000002008802A05200000000002000
0000080100004800001200010000400004800008010388C8F08F80000000000000008000040000
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)-13,17-diethyl-17-hydroxy-1,2,6,7,8
,9,10,11,12,14,15,16-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 "(8R,9S,10R,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8
,9,10,11,12,14,15,16-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 "(8R,9S,10R,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocycl
openta[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 "(8R,9S,10R,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8
,9,10,11,12,14,15,16-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 "(8R,9S,10R,13S,14S,17S)-13,17-diethyl-17-oxidanyl-1,2,6,7,
8,9,10,11,12,14,15,16-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 "(8R,9S,10R,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8
,9,10,11,12,14,15,16-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/C21H32O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-
7-18(17)19(20)10-12-21(20,23)4-2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,2
0-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FTBJKONNNSKOLX-XUDSTZEESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "316.240230259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H32O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "316.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC12CCC3C(C1CCC2(CC)O)CCC4=CC(=O)CCC34"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC)O)CCC4=CC(=O)CC[C@
H]34"
},
{
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 "316.240230259"
}
},
count {
heavy-atom 23,
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
}
}
}