PC-Compounds ::= {
{
id {
id cid 3035030
},
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,
60
},
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25
},
aid2 {
24,
26,
26,
4,
5,
12,
27,
7,
9,
28,
6,
13,
29,
10,
11,
18,
8,
16,
19,
14,
17,
30,
10,
31,
32,
33,
34,
15,
22,
35,
14,
36,
37,
15,
38,
39,
40,
41,
42,
43,
20,
44,
45,
21,
46,
47,
48,
49,
50,
51,
52,
53,
21,
54,
55,
56,
57,
23,
24,
25,
58,
59,
26,
60
},
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,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 12,
bottom 5,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 9,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 6,
bottom 13,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 10,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 16,
bottom 8,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 14,
bottom 17,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 22,
bottom 15,
below 35,
parity counterclockwise,
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,
60
},
conformers {
{
x {
{ 90712, 10, -4 },
{ 8714, 10, -3 },
{ 56591, 10, -4 },
{ 47931, 10, -4 },
{ 65251, 10, -4 },
{ 65251, 10, -4 },
{ 38831, 10, -4 },
{ 38751, 10, -4 },
{ 47931, 10, -4 },
{ 56591, 10, -4 },
{ 74714, 10, -4 },
{ 56752, 10, -4 },
{ 74714, 10, -4 },
{ 47771, 10, -4 },
{ 8055, 10, -3 },
{ 29562, 10, -4 },
{ 29396, 10, -4 },
{ 65251, 10, -4 },
{ 38908, 10, -4 },
{ 20084, 10, -4 },
{ 2, 10, 0 },
{ 7782, 10, -3 },
{ 71142, 10, -4 },
{ 87605, 10, -4 },
{ 74248, 10, -4 },
{ 84034, 10, -4 },
{ 63985, 10, -4 },
{ 55292, 10, -4 },
{ 66151, 10, -4 },
{ 38774, 10, -4 },
{ 4581, 10, -3 },
{ 41825, 10, -4 },
{ 60576, 10, -4 },
{ 52606, 10, -4 },
{ 80838, 10, -4 },
{ 58932, 10, -4 },
{ 62843, 10, -4 },
{ 72203, 10, -4 },
{ 80087, 10, -4 },
{ 43798, 10, -4 },
{ 51781, 10, -4 },
{ 85158, 10, -4 },
{ 85158, 10, -4 },
{ 33645, 10, -4 },
{ 25663, 10, -4 },
{ 25423, 10, -4 },
{ 33406, 10, -4 },
{ 71451, 10, -4 },
{ 65251, 10, -4 },
{ 59051, 10, -4 },
{ 45108, 10, -4 },
{ 38956, 10, -4 },
{ 32708, 10, -4 },
{ 18038, 10, -4 },
{ 13967, 10, -4 },
{ 139, 10, -2 },
{ 17864, 10, -4 },
{ 65075, 10, -4 },
{ 91746, 10, -4 },
{ 70108, 10, -4 }
},
y {
{ 19077, 10, -4 },
{ 36025, 10, -4 },
{ -20043, 10, -4 },
{ -15043, 10, -4 },
{ -15043, 10, -4 },
{ -5043, 10, -4 },
{ -20112, 10, -4 },
{ -30528, 10, -4 },
{ -5043, 10, -4 },
{ -43, 10, -4 },
{ -1996, 10, -4 },
{ -30458, 10, -4 },
{ -1809, 10, -3 },
{ -35736, 10, -4 },
{ -10043, 10, -4 },
{ -14471, 10, -4 },
{ -36025, 10, -4 },
{ 4957, 10, -4 },
{ -10112, 10, -4 },
{ -1975, 10, -3 },
{ -306, 10, -2 },
{ 7509, 10, -4 },
{ 14952, 10, -4 },
{ 9572, 10, -4 },
{ 24458, 10, -4 },
{ 2652, 10, -3 },
{ -24236, 10, -4 },
{ -10793, 10, -4 },
{ -23495, 10, -4 },
{ -36728, 10, -4 },
{ 783, 10, -4 },
{ -612, 10, -3 },
{ 4706, 10, -4 },
{ 4706, 10, -4 },
{ -1034, 10, -4 },
{ -36262, 10, -4 },
{ -29303, 10, -4 },
{ -2376, 10, -3 },
{ -21183, 10, -4 },
{ -40496, 10, -4 },
{ -40465, 10, -4 },
{ -1419, 10, -3 },
{ -5896, 10, -4 },
{ -9804, 10, -4 },
{ -965, 10, -3 },
{ -40785, 10, -4 },
{ -40754, 10, -4 },
{ 4957, 10, -4 },
{ 11157, 10, -4 },
{ 4957, 10, -4 },
{ -1016, 10, -3 },
{ -3912, 10, -4 },
{ -10064, 10, -4 },
{ -13898, 10, -4 },
{ -20764, 10, -4 },
{ -29492, 10, -4 },
{ -36421, 10, -4 },
{ 13674, 10, -4 },
{ 4957, 10, -4 },
{ 29072, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
4,
5,
6,
7,
8,
11,
22,
22,
23,
25
},
aid2 {
24,
26,
27,
28,
29,
18,
19,
17,
22,
23,
24,
25,
26
}
}
}
}
}
},
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 { 661, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07830000000000000000000000000000001800000003060
C1000000000060C00000001A00000000000F00A08002020800000400880220D208000008002020
0008080000004808040200210000100000800008A1830080C00F80000000000000008000040000
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 "5-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,
11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[(8R,9S,10S,13S,14S,17S)-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-pyranone"
},
{
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 "5-[(8R,9S,10S,13S,14S,1
7S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one"
},
{
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 "5-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,
11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one"
},
{
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 "5-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,
11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one"
},
{
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 "5-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,
11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H34O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(1
6-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h6,11,15,17-21H,3-5,7-10,12-14H2,
1-2H3/t17?,18-,19+,20-,21-,23-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YBPMPRDOWHIVNA-JKBCNOLGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 72, 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 "354.255880323"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H34O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCCCC1CCC3C2CCC4(C3CCC4C5=COC(=O)C=C5)C"
},
{
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@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=COC(=O)C=C4)CCC5[C
@@]3(CCCC5)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 263, 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 "354.255880323"
}
},
count {
heavy-atom 26,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}