PC-Compounds ::= {
{
id {
id cid 20243
},
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,
56,
57,
58,
59
},
element {
o,
o,
n,
c,
c,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25
},
aid2 {
9,
53,
23,
26,
5,
9,
10,
16,
6,
12,
27,
7,
14,
28,
8,
11,
29,
15,
17,
20,
13,
21,
11,
30,
31,
32,
33,
13,
34,
35,
36,
37,
18,
38,
39,
18,
19,
40,
41,
42,
22,
43,
44,
45,
23,
24,
25,
46,
47,
48,
49,
50,
51,
23,
26,
52,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
double,
triple,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 9,
bottom 10,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 12,
bottom 6,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 14,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 11,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 17,
bottom 15,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 13,
bottom 4,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 17,
top 26,
bottom 23,
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,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 99934, 10, -4 },
{ 28441, 10, -4 },
{ 2, 10, 0 },
{ 82372, 10, -4 },
{ 82372, 10, -4 },
{ 73711, 10, -4 },
{ 65051, 10, -4 },
{ 55951, 10, -4 },
{ 91834, 10, -4 },
{ 73711, 10, -4 },
{ 65051, 10, -4 },
{ 91834, 10, -4 },
{ 9767, 10, -3 },
{ 73872, 10, -4 },
{ 55871, 10, -4 },
{ 82372, 10, -4 },
{ 46683, 10, -4 },
{ 64891, 10, -4 },
{ 46516, 10, -4 },
{ 56028, 10, -4 },
{ 8876, 10, -3 },
{ 37204, 10, -4 },
{ 3712, 10, -3 },
{ 4155, 10, -3 },
{ 5155, 10, -3 },
{ 28602, 10, -4 },
{ 83271, 10, -4 },
{ 81105, 10, -4 },
{ 72412, 10, -4 },
{ 77696, 10, -4 },
{ 69726, 10, -4 },
{ 6293, 10, -3 },
{ 58945, 10, -4 },
{ 89323, 10, -4 },
{ 97208, 10, -4 },
{ 102278, 10, -4 },
{ 102278, 10, -4 },
{ 76052, 10, -4 },
{ 79963, 10, -4 },
{ 88572, 10, -4 },
{ 82372, 10, -4 },
{ 76172, 10, -4 },
{ 50765, 10, -4 },
{ 42783, 10, -4 },
{ 64915, 10, -4 },
{ 62228, 10, -4 },
{ 56076, 10, -4 },
{ 49828, 10, -4 },
{ 9466, 10, -3 },
{ 86854, 10, -4 },
{ 8286, 10, -3 },
{ 37287, 10, -4 },
{ 105594, 10, -4 },
{ 36169, 10, -4 },
{ 3847, 10, -3 },
{ 46931, 10, -4 },
{ 46192, 10, -4 },
{ 5467, 10, -3 },
{ 56907, 10, -4 }
},
y {
{ 2246, 10, -3 },
{ -16974, 10, -4 },
{ 9041, 10, -4 },
{ 13549, 10, -4 },
{ 3549, 10, -4 },
{ -1451, 10, -4 },
{ 3549, 10, -4 },
{ -1519, 10, -4 },
{ 16596, 10, -4 },
{ 18549, 10, -4 },
{ 13549, 10, -4 },
{ 502, 10, -4 },
{ 8549, 10, -4 },
{ -11866, 10, -4 },
{ -11936, 10, -4 },
{ 23549, 10, -4 },
{ 4121, 10, -4 },
{ -17144, 10, -4 },
{ -17433, 10, -4 },
{ 848, 10, -3 },
{ 26112, 10, -4 },
{ -1158, 10, -4 },
{ -12008, 10, -4 },
{ -26112, 10, -4 },
{ -26074, 10, -4 },
{ 3942, 10, -4 },
{ -4903, 10, -4 },
{ -5644, 10, -4 },
{ 7799, 10, -4 },
{ 23298, 10, -4 },
{ 23298, 10, -4 },
{ 19375, 10, -4 },
{ 12472, 10, -4 },
{ -5167, 10, -4 },
{ -2591, 10, -4 },
{ 4402, 10, -4 },
{ 12696, 10, -4 },
{ -1767, 10, -3 },
{ -10711, 10, -4 },
{ 23549, 10, -4 },
{ 29749, 10, -4 },
{ 23549, 10, -4 },
{ 8788, 10, -4 },
{ 8942, 10, -4 },
{ -23344, 10, -4 },
{ 8432, 10, -4 },
{ 1468, 10, -3 },
{ 8528, 10, -4 },
{ 28018, 10, -4 },
{ 32012, 10, -4 },
{ 24207, 10, -4 },
{ 5041, 10, -4 },
{ 19929, 10, -4 },
{ -23033, 10, -4 },
{ -31494, 10, -4 },
{ -29192, 10, -4 },
{ -29194, 10, -4 },
{ -31431, 10, -4 },
{ -22953, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
4,
5,
6,
7,
8,
9,
22
},
aid2 {
16,
27,
28,
29,
20,
1,
26
}
}
}
}
}
},
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 { 743, 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 3
},
{
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 '00000371F07A30000000000000000000000000000001800000003060
80000000000060800000001E00000800000F448180000200000002009806A05200000000002000
0000080100000800801200000000400004800008000B88C8F08F80000000000000008000040000
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 "(2S,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,4,10,13,17-pentame
thyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbo
nitrile"
},
{
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 "(2S,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,4,10,13,17-pentame
thyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbo
nitrile"
},
{
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 "(2S,8R,9S,10R,13S,14
S,17S)-17-hydroxy-4,4,10,13,17-pentamethyl-3-oxo-1,2,7,8,9,11,12,14
,15,16-decahydrocyclopenta[a]phenanthrene-2-carbonitrile"
},
{
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 "(2S,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,4,10,13,17-pentame
thyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbo
nitrile"
},
{
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 "(2S,8R,9S,10R,13S,14S,17S)-4,4,10,13,17-pentamethyl-17-oxi
danyl-3-oxidanylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthr
ene-2-carbonitrile"
},
{
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 "(2S,8R,9S,10R,13S,14S,17S)-17-hydroxy-3-keto-4,4,10,13,17-
pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carb
onitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14(13-2
4)19(20)25)8-10-22(4)17(15)9-11-23(22,5)26/h7,14-17,26H,6,8-12H2,1-5H3/t14-,15
+,16-,17-,21+,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GTBRTGPZZALPNS-MXHVRSFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "355.251129295"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H33NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "355.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2=CCC3C4CCC(C4(CCC3C2(CC(C1=O)C#N)C)C)(C)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 "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC=C4[C@@]3(C[C@H]
(C(=O)C4(C)C)C#N)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 { 611, 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 "355.251129295"
}
},
count {
heavy-atom 26,
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
}
}
}