PC-Compounds ::= {
{
id {
id cid 10631
},
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,
o,
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
}
},
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,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
23,
25,
25,
25
},
aid2 {
9,
50,
20,
24,
5,
6,
12,
26,
9,
10,
17,
7,
13,
27,
8,
11,
28,
16,
18,
19,
14,
20,
11,
29,
30,
31,
32,
14,
33,
34,
15,
35,
36,
37,
38,
16,
23,
39,
22,
40,
41,
42,
21,
43,
44,
45,
46,
47,
25,
24,
48,
49,
24,
51,
52,
53,
54,
55,
56,
57
},
order {
single,
single,
double,
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,
double,
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 12,
bottom 6,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 10,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 18,
bottom 16,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 5,
bottom 14,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 16,
bottom 23,
below 39,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 80319, 10, -4 },
{ 90465, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 73931, 10, -4 },
{ 38242, 10, -4 },
{ 47587, 10, -4 },
{ 91493, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 56489, 10, -4 },
{ 2868, 10, -3 },
{ 100622, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 51087, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 84476, 10, -4 },
{ 381, 10, -2 },
{ 50289, 10, -4 },
{ 56513, 10, -4 },
{ 62689, 10, -4 },
{ 9809, 10, -3 },
{ 106281, 10, -4 },
{ 103153, 10, -4 }
},
y {
{ 2348, 10, -3 },
{ 29775, 10, -4 },
{ -19606, 10, -4 },
{ 917, 10, -4 },
{ 10917, 10, -4 },
{ -4083, 10, -4 },
{ 917, 10, -4 },
{ -4151, 10, -4 },
{ 13964, 10, -4 },
{ 15917, 10, -4 },
{ 10917, 10, -4 },
{ -213, 10, -3 },
{ -14498, 10, -4 },
{ 5917, 10, -4 },
{ -19775, 10, -4 },
{ -14567, 10, -4 },
{ 20917, 10, -4 },
{ 149, 10, -3 },
{ 5848, 10, -4 },
{ 19828, 10, -4 },
{ -379, 10, -3 },
{ -20064, 10, -4 },
{ -29775, 10, -4 },
{ -1464, 10, -3 },
{ 15745, 10, -4 },
{ -7535, 10, -4 },
{ -8276, 10, -4 },
{ 5167, 10, -4 },
{ 20667, 10, -4 },
{ 20667, 10, -4 },
{ 16743, 10, -4 },
{ 9841, 10, -4 },
{ -7799, 10, -4 },
{ -5222, 10, -4 },
{ -20302, 10, -4 },
{ -13343, 10, -4 },
{ 177, 10, -3 },
{ 10064, 10, -4 },
{ -22886, 10, -4 },
{ 20917, 10, -4 },
{ 27117, 10, -4 },
{ 20917, 10, -4 },
{ 6156, 10, -4 },
{ 631, 10, -3 },
{ 5801, 10, -4 },
{ 12048, 10, -4 },
{ 5896, 10, -4 },
{ 2063, 10, -4 },
{ -4804, 10, -4 },
{ 28081, 10, -4 },
{ -26264, 10, -4 },
{ -29799, 10, -4 },
{ -35975, 10, -4 },
{ -29752, 10, -4 },
{ 10086, 10, -4 },
{ 13214, 10, -4 },
{ 21405, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
4,
5,
6,
7,
8,
9,
15
},
aid2 {
26,
17,
27,
28,
19,
1,
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 { 664, 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 1
},
{
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
80000000000060C00000001A00000800000F448080000200000002008802A05200020000002000
0000080140004800001200010000400004800008010388C8F08F80000000000000008000040000
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 "(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-tr
imethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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 "(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-tr
imethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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 "(6S,8R,9S,10R,13S,14
S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15
,16-decahydro-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 "(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-tr
imethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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 "(6S,8R,9S,10R,13S,14S,17R)-17-ethanoyl-6,10,13-trimethyl-1
7-oxidanyl-2,6,7,8,9,11,12,14,15,16-decahydro-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 "(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-tr
imethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)2
0)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,
17-,18-,20+,21-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FRQMUZJSZHZSGN-HBNHAYAOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "344.23514488"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H32O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "344.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)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@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@
@]4(C1=CC(=O)CC4)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 { 544, 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 "344.23514488"
}
},
count {
heavy-atom 25,
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 10
}
}
}