PC-Compounds ::= {
{
id {
id cid 10360683
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26
},
aid2 {
8,
21,
22,
4,
5,
9,
27,
7,
8,
14,
6,
13,
28,
10,
11,
29,
10,
30,
31,
12,
32,
12,
33,
34,
35,
36,
16,
17,
18,
37,
38,
15,
39,
40,
41,
42,
43,
16,
44,
45,
19,
46,
47,
48,
20,
49,
22,
50,
22,
51,
23,
24,
25,
52,
53,
26,
54,
26,
55,
56,
57,
58
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 9,
bottom 5,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 8,
bottom 7,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 6,
bottom 13,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 10,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 12,
bottom 4,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 16,
bottom 17,
below 18,
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
},
conformers {
{
x {
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 47587, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 96285, 10, -4 },
{ 2868, 10, -3 },
{ 100368, 10, -4 },
{ 103705, 10, -4 },
{ 110311, 10, -4 },
{ 112373, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 79018, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 38361, 10, -4 },
{ 381, 10, -2 },
{ 2343, 10, -3 },
{ 101667, 10, -4 },
{ 94475, 10, -4 },
{ 103046, 10, -4 },
{ 116478, 10, -4 },
{ 110322, 10, -4 },
{ 114885, 10, -4 },
{ 118273, 10, -4 }
},
y {
{ 16172, 10, -4 },
{ -26904, 10, -4 },
{ -6381, 10, -4 },
{ 3619, 10, -4 },
{ -11381, 10, -4 },
{ -6381, 10, -4 },
{ 8619, 10, -4 },
{ 6667, 10, -4 },
{ -9428, 10, -4 },
{ 3619, 10, -4 },
{ -11449, 10, -4 },
{ -1381, 10, -4 },
{ -21796, 10, -4 },
{ 13619, 10, -4 },
{ -27073, 10, -4 },
{ -21865, 10, -4 },
{ -1449, 10, -4 },
{ -5808, 10, -4 },
{ -27362, 10, -4 },
{ -11088, 10, -4 },
{ 18234, 10, -4 },
{ -21937, 10, -4 },
{ 27362, 10, -4 },
{ 1153, 10, -3 },
{ 263, 10, -2 },
{ 16515, 10, -4 },
{ -14833, 10, -4 },
{ -15574, 10, -4 },
{ -2131, 10, -4 },
{ 13369, 10, -4 },
{ 13369, 10, -4 },
{ 1106, 10, -3 },
{ -15097, 10, -4 },
{ -1252, 10, -3 },
{ 9445, 10, -4 },
{ 2543, 10, -4 },
{ -5528, 10, -4 },
{ 2767, 10, -4 },
{ -276, 10, -2 },
{ -20641, 10, -4 },
{ 13619, 10, -4 },
{ 19819, 10, -4 },
{ 13619, 10, -4 },
{ -31833, 10, -4 },
{ -31802, 10, -4 },
{ -1497, 10, -4 },
{ 475, 10, -3 },
{ -1402, 10, -4 },
{ 39, 10, -3 },
{ -33562, 10, -4 },
{ -7926, 10, -4 },
{ 33425, 10, -4 },
{ 29288, 10, -4 },
{ 5365, 10, -4 },
{ 26937, 10, -4 },
{ 325, 10, -2 },
{ 10846, 10, -4 },
{ 18421, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
3,
4,
5,
6,
8,
11
},
aid2 {
27,
14,
28,
29,
1,
17
}
}
}
}
}
},
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 { 714, 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 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 '00000371F07830000000000000000000000000000001820000003060
80000000000060C00000001A00000000000F14A080020200000004008802A05200000008002020
0008080000004800000200010002000004800008018380C0F00F80000000000000008000040000
20000080000C000000'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,10R,13S,14S,17S)-17-(cyclopenten-1-yloxy)-10,13-dim
ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 "(8R,9S,10R,13S,14S,17S)-17-(1-cyclopentenyloxy)-10,13-dime
thyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one"
},
{
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,10R,13S,14S,17S)-17-(cyclopenten-1-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-deca
hydrocyclopenta[a]phenanthren-3-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 "(8R,9S,10R,13S,14S,17S)-17-(cyclopenten-1-yloxy)-10,13-dim
ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 "(8R,9S,10R,13S,14S,17S)-17-(cyclopenten-1-yloxy)-10,13-dim
ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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,10R,13S,14S,17S)-17-(cyclopenten-1-yloxy)-10,13-dim
ethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-1
0-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14
H2,1-2H3/t19-,20-,21-,22-,23-,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IUVKMZGDUIUOCP-BTNSXGMBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 54, 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 "352.240230259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H32O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "352.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2OC4=CCCC4)CCC5=CC(=O)C=CC35C"
},
{
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@@H]2OC4=CCCC4)CCC5=CC(=O)
C=C[C@]35C"
},
{
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 "352.240230259"
}
},
count {
heavy-atom 26,
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
}
}
}