PC-Compounds ::= {
{
id {
id cid 68795
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
10,
51,
13,
52,
25,
26,
54,
26,
7,
10,
11,
17,
8,
12,
27,
9,
16,
28,
13,
14,
29,
15,
20,
13,
30,
31,
15,
32,
33,
34,
19,
21,
22,
35,
36,
18,
37,
38,
39,
40,
41,
19,
42,
43,
23,
44,
45,
46,
47,
48,
49,
24,
50,
25,
53,
25,
26
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 11,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 8,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 16,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 13,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 15,
bottom 6,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 19,
bottom 21,
below 22,
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
},
conformers {
{
x {
{ 105383, 10, -4 },
{ 6184, 10, -3 },
{ 33889, 10, -4 },
{ 25333, 10, -4 },
{ 34166, 10, -4 },
{ 8782, 10, -3 },
{ 8782, 10, -3 },
{ 7916, 10, -3 },
{ 705, 10, -2 },
{ 97282, 10, -4 },
{ 7916, 10, -3 },
{ 97282, 10, -4 },
{ 705, 10, -2 },
{ 614, 10, -2 },
{ 103119, 10, -4 },
{ 79321, 10, -4 },
{ 8782, 10, -3 },
{ 7034, 10, -3 },
{ 61319, 10, -4 },
{ 94209, 10, -4 },
{ 61477, 10, -4 },
{ 52131, 10, -4 },
{ 51965, 10, -4 },
{ 42652, 10, -4 },
{ 42569, 10, -4 },
{ 34051, 10, -4 },
{ 8872, 10, -3 },
{ 86554, 10, -4 },
{ 77861, 10, -4 },
{ 83145, 10, -4 },
{ 75175, 10, -4 },
{ 94772, 10, -4 },
{ 102656, 10, -4 },
{ 6513, 10, -3 },
{ 107727, 10, -4 },
{ 107727, 10, -4 },
{ 81501, 10, -4 },
{ 85412, 10, -4 },
{ 9402, 10, -3 },
{ 8782, 10, -3 },
{ 8162, 10, -3 },
{ 66367, 10, -4 },
{ 7435, 10, -3 },
{ 100109, 10, -4 },
{ 92303, 10, -4 },
{ 88309, 10, -4 },
{ 67677, 10, -4 },
{ 61525, 10, -4 },
{ 55277, 10, -4 },
{ 52251, 10, -4 },
{ 111042, 10, -4 },
{ 6184, 10, -3 },
{ 51989, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 1812, 10, -3 },
{ 14209, 10, -4 },
{ -21314, 10, -4 },
{ -5298, 10, -4 },
{ 9601, 10, -4 },
{ 9209, 10, -4 },
{ -791, 10, -4 },
{ -5791, 10, -4 },
{ -791, 10, -4 },
{ 12257, 10, -4 },
{ 14209, 10, -4 },
{ -3838, 10, -4 },
{ 9209, 10, -4 },
{ -5859, 10, -4 },
{ 4209, 10, -4 },
{ -16206, 10, -4 },
{ 19209, 10, -4 },
{ -21483, 10, -4 },
{ -16275, 10, -4 },
{ 21772, 10, -4 },
{ 414, 10, -3 },
{ -218, 10, -4 },
{ -21772, 10, -4 },
{ -5498, 10, -4 },
{ -16348, 10, -4 },
{ -398, 10, -4 },
{ -9243, 10, -4 },
{ -9984, 10, -4 },
{ 3459, 10, -4 },
{ 18959, 10, -4 },
{ 18959, 10, -4 },
{ -9507, 10, -4 },
{ -693, 10, -3 },
{ 6109, 10, -4 },
{ 62, 10, -4 },
{ 8357, 10, -4 },
{ -2201, 10, -3 },
{ -15051, 10, -4 },
{ 19209, 10, -4 },
{ 25409, 10, -4 },
{ 19209, 10, -4 },
{ -26243, 10, -4 },
{ -26212, 10, -4 },
{ 23678, 10, -4 },
{ 27672, 10, -4 },
{ 19867, 10, -4 },
{ 4093, 10, -4 },
{ 1034, 10, -3 },
{ 4188, 10, -4 },
{ 598, 10, -3 },
{ 15589, 10, -4 },
{ 20409, 10, -4 },
{ -27972, 10, -4 },
{ -2136, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
6,
7,
8,
9,
10,
13,
14
},
aid2 {
17,
27,
28,
29,
1,
2,
21
}
}
}
}
}
},
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 { 752, 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 5
},
{
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 3
},
{
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 '00000371E07838000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F54A080020208000002008802A0D208000000002000
0000080100004800141608010000500004A000081183C0C0F00F8000000000000000C000060000
30000180000C000000'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 "(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13,17-trime
thyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbo
xylic acid"
},
{
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 "(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13,17-trime
thyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbo
xylic acid"
},
{
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 "(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,
16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylic acid"
},
{
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 "(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13,17-trime
thyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbo
xylic acid"
},
{
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 "(8S,9S,10R,11S,13S,14S,17S)-10,13,17-trimethyl-11,17-bis(o
xidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenan
threne-2-carboxylic acid"
},
{
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 "(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-3-keto-10,13,1
7-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carb
oxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H28O5/c1-19-9-13(18(24)25)15(22)8-11(19)4-5-12
-14-6-7-21(3,26)20(14,2)10-16(23)17(12)19/h8-9,12,14,16-17,23,26H,4-7,10H2,1-3
H3,(H,24,25)/t12-,14-,16-,17+,19-,20-,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 "JOFBZBDWOWPUMO-QARKFJNLSA-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 "360.19367399"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H28O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CCC2C1(CC(C3C2CCC4=CC(=O)C(=CC34C)C(=O)O)O)C)O"
},
{
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@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C(=
C[C@]34C)C(=O)O)O)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 { 948, 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 "360.19367399"
}
},
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
}
}
}