PC-Compounds ::= {
{
id {
id cid 91475
},
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
},
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,
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,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
24,
24
},
aid2 {
22,
57,
23,
24,
58,
5,
6,
12,
25,
8,
10,
26,
7,
14,
27,
11,
13,
19,
9,
16,
20,
15,
18,
28,
11,
29,
30,
31,
32,
15,
33,
34,
17,
23,
35,
17,
36,
37,
38,
39,
21,
40,
41,
42,
43,
22,
44,
45,
46,
47,
48,
49,
50,
51,
22,
52,
53,
54,
24,
55,
56
},
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,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 12,
bottom 6,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 10,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 13,
bottom 11,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 16,
bottom 9,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 18,
bottom 15,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 23,
bottom 17,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 18,
bottom 21,
below 54,
parity any,
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
},
conformers {
{
x {
{ 25357, 10, -4 },
{ 85179, 10, -4 },
{ 104749, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 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 },
{ 43599, 10, -4 },
{ 94586, 10, -4 },
{ 43433, 10, -4 },
{ 79288, 10, -4 },
{ 52945, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 91857, 10, -4 },
{ 101642, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 80188, 10, -4 },
{ 5282, 10, -3 },
{ 59847, 10, -4 },
{ 55862, 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 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 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 },
{ 101848, 10, -4 },
{ 10778, 10, -3 },
{ 2, 10, 0 },
{ 110815, 10, -4 }
},
y {
{ -27732, 10, -4 },
{ 22787, 10, -4 },
{ 26912, 10, -4 },
{ -12208, 10, -4 },
{ -7208, 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 },
{ -6636, 10, -4 },
{ -2208, 10, -4 },
{ -2819, 10, -3 },
{ 12792, 10, -4 },
{ -2277, 10, -4 },
{ -11916, 10, -4 },
{ -22765, 10, -4 },
{ 15344, 10, -4 },
{ 17406, 10, -4 },
{ -16402, 10, -4 },
{ -2958, 10, -4 },
{ -15661, 10, -4 },
{ -31193, 10, -4 },
{ 8618, 10, -4 },
{ 1715, 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 },
{ -1969, 10, -4 },
{ -1816, 10, -4 },
{ -6356, 10, -4 },
{ 1939, 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 },
{ 1121, 10, -3 },
{ 16533, 10, -4 },
{ -24611, 10, -4 },
{ 2819, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wavy
},
aid1 {
4,
5,
6,
7,
8,
9,
13,
22
},
aid2 {
25,
26,
27,
19,
20,
28,
23,
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 517, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07830000000000000000000000000000001800000003060
C0000000000060C00000001A00000800000F14A080020200000002000800801000020000000000
0000000140000000101200000000400004000000000188C8F08F8000000000000000C000060000
200001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-hydroxy-1-[(5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-di
methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenan
thren-17-yl]ethanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-hydroxy-1-[(5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-di
methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenan
thren-17-yl]ethanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-hydroxy-1-[(5R,8R,9S,10S,13<
I>S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,
14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-hydroxy-1-[(5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-di
methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenan
thren-17-yl]ethanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-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 "2021.05.07"
},
value sval "2-hydroxy-1-[(5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-di
methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenan
thren-17-yl]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-1
8(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14?,15+,16
+,17+,18-,20+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CYKYBWRSLLXBOW-SIDISFDHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.25079494"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H34O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12CCC(C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C
(=O)CO)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 "2021.05.07"
},
value fval { 575, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.25079494"
}
},
count {
heavy-atom 24,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}