PC-Compounds ::= {
{
id {
id cid 3033958
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
7,
50,
22,
4,
5,
7,
23,
6,
9,
24,
12,
15,
17,
8,
13,
11,
25,
10,
11,
14,
26,
27,
16,
20,
21,
28,
29,
14,
19,
16,
30,
31,
32,
33,
18,
34,
35,
36,
37,
38,
39,
40,
22,
41,
42,
22,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 7,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 9,
bottom 6,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 15,
bottom 12,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 3,
bottom 11,
below 25,
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
},
conformers {
{
x {
{ 4795, 10, -3 },
{ 2, 10, 0 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 4751, 10, -3 },
{ 73931, 10, -4 },
{ 5661, 10, -3 },
{ 73931, 10, -4 },
{ 65431, 10, -4 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 4743, 10, -3 },
{ 83393, 10, -4 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 89229, 10, -4 },
{ 47587, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 91493, 10, -4 },
{ 80319, 10, -4 },
{ 2868, 10, -3 },
{ 63972, 10, -4 },
{ 72664, 10, -4 },
{ 5661, 10, -3 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 95129, 10, -4 },
{ 96516, 10, -4 },
{ 87858, 10, -4 },
{ 86219, 10, -4 },
{ 78414, 10, -4 },
{ 7442, 10, -3 },
{ 4795, 10, -3 }
},
y {
{ 14209, 10, -4 },
{ -21314, 10, -4 },
{ -791, 10, -4 },
{ -5791, 10, -4 },
{ -5859, 10, -4 },
{ -791, 10, -4 },
{ 9209, 10, -4 },
{ 9209, 10, -4 },
{ -16206, 10, -4 },
{ 12257, 10, -4 },
{ 14209, 10, -4 },
{ -16275, 10, -4 },
{ -3838, 10, -4 },
{ -21483, 10, -4 },
{ -218, 10, -4 },
{ 4209, 10, -4 },
{ 414, 10, -3 },
{ -5498, 10, -4 },
{ -21772, 10, -4 },
{ 1812, 10, -3 },
{ 21772, 10, -4 },
{ -16348, 10, -4 },
{ 3459, 10, -4 },
{ -9984, 10, -4 },
{ 15409, 10, -4 },
{ -2201, 10, -3 },
{ -15051, 10, -4 },
{ 18959, 10, -4 },
{ 18959, 10, -4 },
{ -9507, 10, -4 },
{ -693, 10, -3 },
{ -26243, 10, -4 },
{ -26212, 10, -4 },
{ 4448, 10, -4 },
{ 4602, 10, -4 },
{ 62, 10, -4 },
{ 8357, 10, -4 },
{ 4093, 10, -4 },
{ 1034, 10, -3 },
{ 4188, 10, -4 },
{ 355, 10, -4 },
{ -6512, 10, -4 },
{ -27972, 10, -4 },
{ 13098, 10, -4 },
{ 21756, 10, -4 },
{ 23143, 10, -4 },
{ 23678, 10, -4 },
{ 27672, 10, -4 },
{ 19867, 10, -4 },
{ 20409, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
3,
4,
5,
7
},
aid2 {
23,
24,
17,
1
}
}
}
}
}
},
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 { 595, 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 '00000371E07830000000000000000000000000000001000000003040
80000000000060800000001A00000800000F14A080020200000002008802A05200000000002000
0000080100004800101200010000400004C00008010388C8E08F80000000000000000000040000
200000000000000000'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,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,
11,12,15,16-decahydrocyclopenta[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,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,
11,12,15,16-decahydrocyclopenta[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,11R)-11-hydroxy-10,
17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[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,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,
11,12,15,16-decahydrocyclopenta[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,11R)-10,17,17-trimethyl-11-oxidanyl-1,2,6,7,8,9
,11,12,15,16-decahydrocyclopenta[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,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,
11,12,15,16-decahydrocyclopenta[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/C20H28O2/c1-19(2)8-7-14-15-5-4-12-10-13(21)6-9-20
(12,3)18(15)17(22)11-16(14)19/h10,15,17-18,22H,4-9,11H2,1-3H3/t15-,17+,18+,20-
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ALFAUJVLIRDQGD-MMTROXRISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "300.208930132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H28O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "300.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CCC2=C1CC(C3C2CCC4=CC(=O)CCC34C)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@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](CC4=C3CCC4(C)C)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 { 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 "300.208930132"
}
},
count {
heavy-atom 22,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}