PC-Compounds ::= {
{
id {
id cid 104796
},
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
},
element {
o,
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,
1,
2,
3,
4,
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,
12,
13,
13,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21
},
aid2 {
9,
48,
14,
22,
5,
6,
10,
23,
9,
11,
17,
7,
12,
24,
8,
14,
25,
15,
18,
19,
13,
26,
13,
27,
28,
14,
29,
30,
16,
31,
32,
33,
34,
16,
21,
35,
36,
37,
38,
39,
20,
40,
41,
42,
43,
44,
22,
45,
46,
22,
47
},
order {
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 10,
bottom 6,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 11,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 12,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 14,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 18,
bottom 15,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 5,
bottom 13,
below 26,
parity any,
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
},
conformers {
{
x {
{ 865, 10, -2 },
{ 4795, 10, -3 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 5661, 10, -3 },
{ 4743, 10, -3 },
{ 56451, 10, -4 },
{ 73931, 10, -4 },
{ 38242, 10, -4 },
{ 47587, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 79018, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 92566, 10, -4 }
},
y {
{ 21128, 10, -4 },
{ 13575, 10, -4 },
{ -21948, 10, -4 },
{ -1425, 10, -4 },
{ 8575, 10, -4 },
{ -6425, 10, -4 },
{ -1425, 10, -4 },
{ -6493, 10, -4 },
{ 11623, 10, -4 },
{ -4472, 10, -4 },
{ 13575, 10, -4 },
{ -1684, 10, -3 },
{ 3575, 10, -4 },
{ 8575, 10, -4 },
{ -16909, 10, -4 },
{ -22117, 10, -4 },
{ 18575, 10, -4 },
{ -852, 10, -4 },
{ 3507, 10, -4 },
{ -6132, 10, -4 },
{ -22406, 10, -4 },
{ -16981, 10, -4 },
{ -9877, 10, -4 },
{ -10618, 10, -4 },
{ 2825, 10, -4 },
{ 16016, 10, -4 },
{ -10141, 10, -4 },
{ -7564, 10, -4 },
{ 18325, 10, -4 },
{ 18325, 10, -4 },
{ -22644, 10, -4 },
{ -15685, 10, -4 },
{ -572, 10, -4 },
{ 7723, 10, -4 },
{ -26877, 10, -4 },
{ -26846, 10, -4 },
{ 18575, 10, -4 },
{ 24775, 10, -4 },
{ 18575, 10, -4 },
{ 3814, 10, -4 },
{ 3968, 10, -4 },
{ 3459, 10, -4 },
{ 9706, 10, -4 },
{ 3554, 10, -4 },
{ -279, 10, -4 },
{ -7146, 10, -4 },
{ -28606, 10, -4 },
{ 22406, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wavy
},
aid1 {
4,
5,
6,
7,
8,
9
},
aid2 {
23,
17,
24,
25,
19,
1
}
}
}
}
}
},
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 { 577, 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 1
},
{
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
80000000000060C00000001A00000800000F14A080020200000002008802A05200000000002000
000008010000480010120001000040000480000801038AC8F08F80000000000000008000040000
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 "(8S,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12
,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-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 "(8S,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12
,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-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 "(8S,9S,10R,13S,14S)-17-
hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta
[a]phenanthrene-3,11-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 "(8S,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12
,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-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 "(8S,9S,10R,13S,14S)-10,13-dimethyl-17-oxidanyl-2,6,7,8,9,1
2,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-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 "(8S,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12
,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-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/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16
(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16?,1
7+,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 "WTPMRQZHJLJSBO-LZFPPVAXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 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 "302.18819469"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H26O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "302.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4O)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@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4O)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 { 544, 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 "302.18819469"
}
},
count {
heavy-atom 22,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}