PC-Compounds ::= {
{
id {
id cid 237186
},
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
},
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,
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,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23
},
aid2 {
8,
54,
22,
4,
5,
13,
24,
6,
12,
25,
7,
10,
26,
8,
11,
17,
9,
16,
18,
14,
21,
15,
19,
27,
11,
28,
29,
30,
31,
14,
32,
33,
15,
34,
35,
36,
37,
38,
39,
20,
40,
41,
42,
43,
44,
45,
46,
47,
22,
48,
49,
22,
23,
50,
51,
52,
53,
55,
56,
57
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 13,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 6,
bottom 12,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 7,
bottom 10,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 8,
bottom 11,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 16,
bottom 9,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 14,
bottom 6,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 15,
bottom 19,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 16,
top 23,
bottom 22,
below 50,
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
},
conformers {
{
x {
{ 91493, 10, -4 },
{ 2, 10, 0 },
{ 65271, 10, -4 },
{ 73931, 10, -4 },
{ 5661, 10, -3 },
{ 73931, 10, -4 },
{ 4751, 10, -3 },
{ 83393, 10, -4 },
{ 4743, 10, -3 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 73931, 10, -4 },
{ 47587, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 80319, 10, -4 },
{ 2868, 10, -3 },
{ 20161, 10, -4 },
{ 72664, 10, -4 },
{ 7483, 10, -3 },
{ 63972, 10, -4 },
{ 47463, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 34103, 10, -4 },
{ 42085, 10, -4 },
{ 28847, 10, -4 },
{ 86219, 10, -4 },
{ 78414, 10, -4 },
{ 7442, 10, -3 },
{ 97153, 10, -4 },
{ 23323, 10, -4 },
{ 14828, 10, -4 },
{ 16999, 10, -4 }
},
y {
{ 1812, 10, -3 },
{ -21314, 10, -4 },
{ -5791, 10, -4 },
{ -791, 10, -4 },
{ -791, 10, -4 },
{ 9209, 10, -4 },
{ -5859, 10, -4 },
{ 12257, 10, -4 },
{ -16275, 10, -4 },
{ 9209, 10, -4 },
{ 14209, 10, -4 },
{ -3838, 10, -4 },
{ -16206, 10, -4 },
{ 4209, 10, -4 },
{ -21483, 10, -4 },
{ -218, 10, -4 },
{ 19209, 10, -4 },
{ 414, 10, -3 },
{ -21772, 10, -4 },
{ -5498, 10, -4 },
{ 21772, 10, -4 },
{ -16348, 10, -4 },
{ -398, 10, -4 },
{ -9984, 10, -4 },
{ -9243, 10, -4 },
{ 3459, 10, -4 },
{ -24775, 10, -4 },
{ 15035, 10, -4 },
{ 8133, 10, -4 },
{ 18959, 10, -4 },
{ 18959, 10, -4 },
{ -9507, 10, -4 },
{ -693, 10, -3 },
{ -2201, 10, -3 },
{ -15051, 10, -4 },
{ 62, 10, -4 },
{ 8357, 10, -4 },
{ -26243, 10, -4 },
{ -26212, 10, -4 },
{ 4448, 10, -4 },
{ 4602, 10, -4 },
{ 19209, 10, -4 },
{ 25409, 10, -4 },
{ 19209, 10, -4 },
{ 4093, 10, -4 },
{ 1034, 10, -3 },
{ 4188, 10, -4 },
{ -26532, 10, -4 },
{ -26501, 10, -4 },
{ 702, 10, -4 },
{ 23678, 10, -4 },
{ 27672, 10, -4 },
{ 19867, 10, -4 },
{ 15589, 10, -4 },
{ 4935, 10, -4 },
{ 2764, 10, -4 },
{ -5731, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
3,
4,
5,
6,
7,
8,
9,
20
},
aid2 {
24,
25,
26,
17,
18,
1,
27,
23
}
}
}
}
}
},
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 { 528, 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 '00000371F07830000000000000000000000000000001800000003060
C0000000000060C00000001A00000800000F448080000200000002000800801000000000000000
0000000100000000001200000000400004000000000188C8F08F80000000000000008000040000
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 "(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetram
ethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-o
ne"
},
{
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 "(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetram
ethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-o
ne"
},
{
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 "(2R,5S,8R,9S,10S,13S
,14S,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11
,12,14,15,16-dodecahydro-1H-cyclopenta[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 "(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetram
ethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-o
ne"
},
{
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 "(2R,5S,8R,9S,10S,13S,14S,17S)-2,10,13,17-tetramethyl-17-ox
idanyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[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 "(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetram
ethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-o
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(1
9)7-9-20(3)17(15)8-10-21(20,4)23/h13-17,23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,
19+,20+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QCWCXSMWLJFBNM-FOVYBZIDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "318.255880323"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H34O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)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 "C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]
4(C)O)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 "318.255880323"
}
},
count {
heavy-atom 23,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}