PC-Compounds ::= {
{
id {
id cid 65553
},
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,
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,
2,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
25,
25
},
aid2 {
11,
55,
23,
58,
24,
25,
59,
6,
9,
11,
26,
7,
13,
27,
8,
15,
28,
12,
14,
20,
10,
18,
21,
16,
19,
29,
12,
30,
31,
32,
16,
33,
34,
17,
24,
35,
17,
36,
37,
38,
39,
40,
41,
22,
42,
43,
23,
44,
45,
46,
47,
48,
49,
50,
51,
23,
52,
53,
54,
25,
56,
57
},
order {
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,
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 5,
above 6,
top 9,
bottom 11,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 13,
bottom 7,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 15,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 14,
bottom 12,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 18,
bottom 10,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 19,
bottom 16,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 12,
bottom 5,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 24,
bottom 17,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 19,
bottom 22,
below 54,
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,
58,
59
},
conformers {
{
x {
{ 53307, 10, -4 },
{ 25357, 10, -4 },
{ 85179, 10, -4 },
{ 104749, 10, -4 },
{ 61968, 10, -4 },
{ 70628, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 52787, 10, -4 },
{ 61968, 10, -4 },
{ 70628, 10, -4 },
{ 70789, 10, -4 },
{ 8875, 10, -3 },
{ 8875, 10, -3 },
{ 61808, 10, -4 },
{ 94586, 10, -4 },
{ 43599, 10, -4 },
{ 43433, 10, -4 },
{ 79288, 10, -4 },
{ 52945, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 91857, 10, -4 },
{ 101642, 10, -4 },
{ 69329, 10, -4 },
{ 78022, 10, -4 },
{ 80188, 10, -4 },
{ 5282, 10, -3 },
{ 61968, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 94875, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 28686, 10, -4 },
{ 53307, 10, -4 },
{ 101848, 10, -4 },
{ 10778, 10, -3 },
{ 2, 10, 0 },
{ 110815, 10, -4 }
},
y {
{ 7792, 10, -4 },
{ -27732, 10, -4 },
{ 22787, 10, -4 },
{ 26912, 10, -4 },
{ -7208, 10, -4 },
{ -12208, 10, -4 },
{ -7208, 10, -4 },
{ 2792, 10, -4 },
{ -12277, 10, -4 },
{ -22693, 10, -4 },
{ 2792, 10, -4 },
{ 7792, 10, -4 },
{ -22624, 10, -4 },
{ 5839, 10, -4 },
{ -10256, 10, -4 },
{ -27901, 10, -4 },
{ -2208, 10, -4 },
{ -6636, 10, -4 },
{ -2819, 10, -3 },
{ 12792, 10, -4 },
{ -2277, 10, -4 },
{ -11916, 10, -4 },
{ -22765, 10, -4 },
{ 15344, 10, -4 },
{ 17406, 10, -4 },
{ -2958, 10, -4 },
{ -16402, 10, -4 },
{ -15661, 10, -4 },
{ -31193, 10, -4 },
{ 8992, 10, -4 },
{ 12541, 10, -4 },
{ 12541, 10, -4 },
{ -28427, 10, -4 },
{ -21468, 10, -4 },
{ 6801, 10, -4 },
{ -15925, 10, -4 },
{ -13348, 10, -4 },
{ -32661, 10, -4 },
{ -3263, 10, -3 },
{ -6356, 10, -4 },
{ 1939, 10, -4 },
{ -1969, 10, -4 },
{ -1816, 10, -4 },
{ -3295, 10, -3 },
{ -32919, 10, -4 },
{ 12792, 10, -4 },
{ 18992, 10, -4 },
{ 12792, 10, -4 },
{ -2325, 10, -4 },
{ 3923, 10, -4 },
{ -2229, 10, -4 },
{ -6063, 10, -4 },
{ -12929, 10, -4 },
{ -19634, 10, -4 },
{ 13992, 10, -4 },
{ 1121, 10, -3 },
{ 16533, 10, -4 },
{ -24611, 10, -4 },
{ 2819, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
5,
6,
7,
8,
9,
10,
11,
14,
23
},
aid2 {
26,
27,
28,
20,
21,
29,
1,
24,
2
}
}
}
}
}
},
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 { 548, 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 4
},
{
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 2
},
{
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 '00000371F07838000000000000000000000000000001800000003060
C0000000000060C00000001A00000800000F14A080020200000002000800801000020000000000
0000000140000000101200000000400004000000000188CCF0CF8000000000000000C000060000
300001000008000000'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 "1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-
dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phen
anthren-17-yl]-2-hydroxy-ethanone"
},
{
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 "1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-
dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phen
anthren-17-yl]-2-hydroxyethanone"
},
{
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 "1-[(3R,5R,8S,9S,10S,11<
I>S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,
5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-
17-yl]-2-hydroxyethanone"
},
{
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 "1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-
dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phen
anthren-17-yl]-2-hydroxyethanone"
},
{
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 "1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-b
is(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]
phenanthren-17-yl]-2-oxidanyl-ethanone"
},
{
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 "1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-
dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phen
anthren-17-yl]-2-hydroxy-ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16
(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,
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 "RHQQHZQUAMFINJ-DTDWNVJFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "350.24570956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H34O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "350.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC(CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O)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@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C
C[C@@H]4C(=O)CO)C)O)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 { 778, 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 "350.24570956"
}
},
count {
heavy-atom 25,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}