PC-Compounds ::= {
{
id {
id cid 11954041
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
24
},
aid2 {
8,
42,
11,
21,
23,
50,
5,
8,
9,
14,
6,
10,
25,
7,
13,
26,
11,
15,
27,
12,
18,
11,
28,
29,
12,
30,
31,
32,
33,
34,
16,
35,
36,
37,
38,
39,
17,
19,
17,
40,
41,
20,
24,
22,
43,
23,
44,
45,
46,
47,
23,
48,
49
},
order {
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,
triple,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 9,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 6,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 13,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 15,
bottom 11,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 12,
bottom 4,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 9,
bottom 7,
below 32,
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
},
conformers {
{
x {
{ 85677, 10, -4 },
{ 53307, 10, -4 },
{ 25357, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 8875, 10, -3 },
{ 61968, 10, -4 },
{ 94586, 10, -4 },
{ 70789, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 61808, 10, -4 },
{ 52787, 10, -4 },
{ 96851, 10, -4 },
{ 43599, 10, -4 },
{ 43433, 10, -4 },
{ 53307, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 104951, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 5464, 10, -3 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 61968, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 89833, 10, -4 },
{ 43719, 10, -4 },
{ 43457, 10, -4 },
{ 59507, 10, -4 },
{ 53307, 10, -4 },
{ 47107, 10, -4 },
{ 28787, 10, -4 },
{ 109973, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 18849, 10, -4 },
{ 11286, 10, -4 },
{ -24238, 10, -4 },
{ 6286, 10, -4 },
{ -3714, 10, -4 },
{ -8714, 10, -4 },
{ -3714, 10, -4 },
{ 9333, 10, -4 },
{ 11286, 10, -4 },
{ -6762, 10, -4 },
{ 6286, 10, -4 },
{ 1286, 10, -4 },
{ -1913, 10, -3 },
{ 16286, 10, -4 },
{ -8783, 10, -4 },
{ -24407, 10, -4 },
{ -19199, 10, -4 },
{ 15197, 10, -4 },
{ -3142, 10, -4 },
{ -24696, 10, -4 },
{ 21286, 10, -4 },
{ -8422, 10, -4 },
{ -19271, 10, -4 },
{ 21061, 10, -4 },
{ -12167, 10, -4 },
{ -12908, 10, -4 },
{ 592, 10, -4 },
{ 16035, 10, -4 },
{ 16035, 10, -4 },
{ -12431, 10, -4 },
{ -9854, 10, -4 },
{ 12486, 10, -4 },
{ -2862, 10, -4 },
{ 5433, 10, -4 },
{ -24934, 10, -4 },
{ -17974, 10, -4 },
{ 16286, 10, -4 },
{ 22486, 10, -4 },
{ 16286, 10, -4 },
{ -29167, 10, -4 },
{ -29136, 10, -4 },
{ 23449, 10, -4 },
{ 3057, 10, -4 },
{ -30896, 10, -4 },
{ 21286, 10, -4 },
{ 27486, 10, -4 },
{ 21286, 10, -4 },
{ -526, 10, -3 },
{ 24696, 10, -4 },
{ -21117, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
7,
8,
11,
15,
15,
17,
19,
20,
22
},
aid2 {
14,
25,
26,
27,
1,
2,
17,
19,
20,
22,
23,
23
}
}
}
}
}
},
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 { 551, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 '00000371E07830000000000000000000000000000001800000003060
C0000000000060C10000001A00000800000F54A09802320680000600C01A204200080200002020
0008880006088808262282111280700024C011089807C0C0F00FA000010000100000C000060000
30000180000C000000'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 "(8S,9S,11S,13S,14S,17R)-17-ethynyl-11-methoxy-13-methyl-7,
8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(8S,9S,11S,13S,14S,17R)-17-ethynyl-11-methoxy-13-methyl-7,
8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(8S,9S,11S,13S,14S,17R)-17-ethynyl-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(8S,9S,11S,13S,14S,17R)-17-ethynyl-11-methoxy-13-methyl-7,
8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(8S,9S,11S,13S,14S,17R)-17-ethynyl-11-methoxy-13-methyl-7,
8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(8S,9S,11S,13S,14S,17R)-17-ethynyl-11-methoxy-13-methyl-7,
8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-
8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3
/t16-,17-,18-,19+,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MTMZZIPTQITGCY-OLGWUGKESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "326.18819469"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H26O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "326.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CC(C3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O)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@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=C
C(=C4)O)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 { 497, 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 "326.18819469"
}
},
count {
heavy-atom 24,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}