PC-Compounds ::= {
{
id {
id cid 160531
},
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
},
element {
o,
o,
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,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
13,
21,
4,
5,
11,
22,
7,
8,
23,
6,
10,
24,
9,
13,
16,
12,
15,
18,
9,
25,
26,
27,
28,
14,
29,
30,
17,
31,
32,
17,
19,
14,
33,
34,
20,
35,
36,
37,
38,
39,
40,
41,
42,
43,
21,
44,
45,
21,
46,
47
},
order {
double,
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,
double,
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 11,
bottom 5,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 8,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 6,
bottom 10,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 13,
bottom 9,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 15,
bottom 12,
below 18,
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
},
conformers {
{
x {
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 4751, 10, -3 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 4743, 10, -3 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 38242, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 47587, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 7483, 10, -3 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 56475, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 34103, 10, -4 },
{ 42085, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 }
},
y {
{ 21767, 10, -4 },
{ -21309, 10, -4 },
{ -5785, 10, -4 },
{ -785, 10, -4 },
{ -785, 10, -4 },
{ 9215, 10, -4 },
{ -5854, 10, -4 },
{ 9215, 10, -4 },
{ 14215, 10, -4 },
{ -3833, 10, -4 },
{ -162, 10, -2 },
{ -1627, 10, -3 },
{ 12262, 10, -4 },
{ 4215, 10, -4 },
{ -213, 10, -4 },
{ 19215, 10, -4 },
{ -21478, 10, -4 },
{ 4146, 10, -4 },
{ -21767, 10, -4 },
{ -5493, 10, -4 },
{ -16342, 10, -4 },
{ -9979, 10, -4 },
{ 3465, 10, -4 },
{ -9238, 10, -4 },
{ 15041, 10, -4 },
{ 8138, 10, -4 },
{ 18964, 10, -4 },
{ 18964, 10, -4 },
{ -9502, 10, -4 },
{ -6925, 10, -4 },
{ -22004, 10, -4 },
{ -15046, 10, -4 },
{ 67, 10, -4 },
{ 8362, 10, -4 },
{ 4454, 10, -4 },
{ 4607, 10, -4 },
{ 19215, 10, -4 },
{ 25415, 10, -4 },
{ 19215, 10, -4 },
{ -27678, 10, -4 },
{ 4098, 10, -4 },
{ 10346, 10, -4 },
{ 4194, 10, -4 },
{ -26527, 10, -4 },
{ -26496, 10, -4 },
{ 36, 10, -3 },
{ -6506, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
3,
4,
5,
6,
7
},
aid2 {
22,
23,
24,
16,
18
}
}
}
}
}
},
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 { 546, 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 0
},
{
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
80000000000060800000001A00000000000F048080000200000000008802A05200000000002000
000008010000080000120001000000000080000800030888C08F80000000000000008000040000
200000000008000000'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)-10,13-dimethyl-2,4,7,8,9,11,12,14,15,1
6-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione"
},
{
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)-10,13-dimethyl-2,4,7,8,9,11,12,14,15,1
6-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione"
},
{
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)-10,
13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanth
rene-3,17-dione"
},
{
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)-10,13-dimethyl-2,4,7,8,9,11,12,14,15,1
6-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione"
},
{
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)-10,13-dimethyl-2,4,7,8,9,11,12,14,15,1
6-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione"
},
{
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)-10,13-dimethyl-2,4,7,8,9,11,12,14,15,1
6-decahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-1
7(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SQGZFRITSMYKRH-QAGGRKNESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "286.193280068"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H26O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "286.4"
},
{
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=O)CC=C4C3(CCC(=O)C4)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@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=O)C4)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 { 341, 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 "286.193280068"
}
},
count {
heavy-atom 21,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}