PC-Compounds ::= {
{
id {
id cid 66444
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
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,
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,
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,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
35,
36,
36,
36,
37,
37,
37,
38,
38,
40,
40,
41,
41,
42,
44,
45,
45,
45
},
aid2 {
12,
84,
16,
87,
39,
43,
45,
6,
12,
13,
24,
7,
14,
46,
10,
21,
47,
9,
16,
19,
27,
11,
20,
48,
15,
25,
49,
17,
26,
50,
18,
34,
15,
51,
52,
18,
53,
54,
55,
56,
23,
35,
22,
30,
57,
58,
59,
22,
60,
61,
23,
62,
63,
28,
64,
65,
66,
67,
68,
69,
70,
71,
72,
29,
32,
31,
73,
74,
75,
76,
77,
29,
78,
79,
36,
33,
38,
33,
80,
81,
37,
82,
83,
40,
42,
44,
39,
85,
86,
39,
88,
89,
41,
90,
43,
91,
43,
92,
93,
94,
95,
96,
97
},
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
triple,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 12,
bottom 13,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 14,
bottom 7,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 21,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 9,
top 16,
bottom 19,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 20,
bottom 11,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 25,
bottom 15,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 17,
bottom 26,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 18,
bottom 5,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 23,
bottom 8,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 11,
top 30,
bottom 22,
below 57,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
conformers {
{
x {
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{ 13998, 10, -4 },
{ 6093, 10, -3 },
{ 6093, 10, -3 },
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{ 0, 10, 0 },
{ 2237, 10, -4 }
},
y {
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{ 14812, 10, -4 },
{ 6334, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
9,
10,
11,
12,
16,
17,
30,
30,
33,
38,
40,
41
},
aid2 {
24,
46,
47,
27,
48,
49,
50,
1,
2,
57,
33,
38,
40,
41,
43,
43
}
}
}
}
}
},
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 { 113, 10, 1 }
},
{
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 2
},
{
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 3
},
{
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 '00000371F07C38000000000000000000000000000001830000003060
C1820000000060C10000001A00000800000F44809802320680000600C81AA05200080208002020
000888010608880C263284311A80702024C01108A80788C8F08FA000010000100000C000060000
20000180000C000000'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 "(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,
6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14
S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclop
enta[a]phenanthren-17-ol"
},
{
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 "(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,
6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14
S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclop
enta[a]phenanthren-17-ol"
},
{
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 "(8R,9S,13S,14S,17R)-17-
ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopent
a[a]phenanthren-3-one;(8R,9S,13S,14S,17R)-1
7-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclope
nta[a]phenanthren-17-ol"
},
{
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 "(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,
6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14
S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclop
enta[a]phenanthren-17-ol"
},
{
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 "(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,1
1,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol;(8R,9S,13S,14S,17R)-
17-ethynyl-13-methyl-17-oxidanyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclo
penta[a]phenanthren-3-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 "(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,
6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14
S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclop
enta[a]phenanthren-17-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H26O2.C20H26O2/c1-4-21(22)12-10-19-18-7-5-14-1
3-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2;1-3-20(22)11-9-18-17-6-4-13-12-14(21
)5-7-15(13)16(17)8-10-19(18,20)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3;1,16-18,
22H,4-12H2,2H3/t17-,18-,19+,20+,21+;16-,17-,18+,19+,20+/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YEXIOUZEXADMJW-HHWOBMLOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "608.38656014"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C41H52O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "608.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4.CC12CCC3C(C1CCC2(C
#C)O)CCC4=C3C=CC(=C4)OC"
},
{
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]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4
.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC"
},
{
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 { 668, 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 "608.38656014"
}
},
count {
heavy-atom 45,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}