PC-Compounds ::= {
{
id {
id cid 3035019
},
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,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24
},
aid2 {
24,
25,
25,
4,
5,
9,
26,
7,
11,
27,
8,
14,
17,
7,
10,
12,
18,
16,
28,
13,
15,
29,
10,
30,
31,
32,
33,
13,
34,
35,
19,
20,
36,
37,
38,
21,
39,
40,
22,
41,
42,
19,
43,
44,
45,
46,
47,
48,
49,
50,
23,
24,
51,
22,
52,
53,
54,
55,
25,
56,
57,
58,
59
},
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,
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 3,
above 4,
top 5,
bottom 9,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 11,
bottom 7,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 14,
bottom 8,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 7,
top 12,
bottom 10,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 16,
bottom 6,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 13,
bottom 15,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 20,
bottom 19,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 12,
top 23,
bottom 24,
below 51,
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 {
{ 77848, 10, -4 },
{ 95454, 10, -4 },
{ 47931, 10, -4 },
{ 56591, 10, -4 },
{ 38831, 10, -4 },
{ 65251, 10, -4 },
{ 65251, 10, -4 },
{ 38751, 10, -4 },
{ 47931, 10, -4 },
{ 56591, 10, -4 },
{ 56752, 10, -4 },
{ 74714, 10, -4 },
{ 47771, 10, -4 },
{ 29562, 10, -4 },
{ 29396, 10, -4 },
{ 74714, 10, -4 },
{ 38908, 10, -4 },
{ 65251, 10, -4 },
{ 8055, 10, -3 },
{ 7782, 10, -3 },
{ 20084, 10, -4 },
{ 2, 10, 0 },
{ 87336, 10, -4 },
{ 71956, 10, -4 },
{ 87353, 10, -4 },
{ 55292, 10, -4 },
{ 63985, 10, -4 },
{ 66151, 10, -4 },
{ 38783, 10, -4 },
{ 4581, 10, -3 },
{ 41825, 10, -4 },
{ 60576, 10, -4 },
{ 52606, 10, -4 },
{ 58932, 10, -4 },
{ 62843, 10, -4 },
{ 83111, 10, -4 },
{ 43798, 10, -4 },
{ 51781, 10, -4 },
{ 33645, 10, -4 },
{ 25663, 10, -4 },
{ 25423, 10, -4 },
{ 33406, 10, -4 },
{ 7664, 10, -3 },
{ 45108, 10, -4 },
{ 38956, 10, -4 },
{ 32708, 10, -4 },
{ 71451, 10, -4 },
{ 65251, 10, -4 },
{ 59051, 10, -4 },
{ 8675, 10, -3 },
{ 69423, 10, -4 },
{ 18038, 10, -4 },
{ 13967, 10, -4 },
{ 139, 10, -2 },
{ 17864, 10, -4 },
{ 88615, 10, -4 },
{ 93503, 10, -4 },
{ 67356, 10, -4 },
{ 67342, 10, -4 }
},
y {
{ 28479, 10, -4 },
{ 31236, 10, -4 },
{ -10254, 10, -4 },
{ -15254, 10, -4 },
{ -15323, 10, -4 },
{ -254, 10, -4 },
{ -10254, 10, -4 },
{ -25739, 10, -4 },
{ -254, 10, -4 },
{ 4746, 10, -4 },
{ -25669, 10, -4 },
{ 2793, 10, -4 },
{ -30947, 10, -4 },
{ -9682, 10, -4 },
{ -31236, 10, -4 },
{ -13302, 10, -4 },
{ -5323, 10, -4 },
{ 9746, 10, -4 },
{ -5254, 10, -4 },
{ 12298, 10, -4 },
{ -14961, 10, -4 },
{ -25811, 10, -4 },
{ 15372, 10, -4 },
{ 20399, 10, -4 },
{ 25372, 10, -4 },
{ -6004, 10, -4 },
{ -19447, 10, -4 },
{ -18706, 10, -4 },
{ -34239, 10, -4 },
{ 5572, 10, -4 },
{ -1331, 10, -4 },
{ 9495, 10, -4 },
{ 9495, 10, -4 },
{ -31473, 10, -4 },
{ -24514, 10, -4 },
{ 4112, 10, -4 },
{ -35706, 10, -4 },
{ -35676, 10, -4 },
{ -5015, 10, -4 },
{ -4861, 10, -4 },
{ -35996, 10, -4 },
{ -35965, 10, -4 },
{ -19195, 10, -4 },
{ -5371, 10, -4 },
{ 877, 10, -4 },
{ -5275, 10, -4 },
{ 9746, 10, -4 },
{ 15946, 10, -4 },
{ 9746, 10, -4 },
{ -5254, 10, -4 },
{ 10983, 10, -4 },
{ -9108, 10, -4 },
{ -15975, 10, -4 },
{ -24703, 10, -4 },
{ -31632, 10, -4 },
{ 9305, 10, -4 },
{ 1601, 10, -3 },
{ 24555, 10, -4 },
{ 16258, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wavy,
wedge-down,
wedge-up
},
aid1 {
3,
4,
5,
6,
7,
8,
12,
20
},
aid2 {
26,
27,
17,
18,
28,
29,
36,
51
}
}
}
}
}
},
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 0
},
{
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 '00000371F07830000000000000000000000000000001220000003060
C0000000000040C00000001A00000000000F00A08002020800000400880020D208000000002000
000808010000080000120001000200000480000800038AC8F08F80000000000000008000040000
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 "(4R)-4-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7
,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]tetrahydrofuran
-2-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 "(4R)-4-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7
,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxolanone"
},
{
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 "(4R)-4-[(8R,9S,10S,13S,
14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-
1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-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 "(4R)-4-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7
,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-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 "(4R)-4-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7
,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-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 "(4R)-4-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7
,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]tetrahydrofuran
-2-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/C23H34O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15
-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h8-9,15-20H,3-7,10-14H2,1-2H3/t15-,1
6?,17-,18+,19+,20-,22-,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PHLRMGUUVNOKNG-OCYOQFCJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 65, 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 "342.255880323"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H34O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "342.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCCCC1CCC3C2CCC4(C3C=CC4C5CC(=O)OC5)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@]12CCCCC1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3C=C[C@@H]4[C@H
]5CC(=O)OC5)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 { 263, 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 "342.255880323"
}
},
count {
heavy-atom 25,
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 2
}
}
}