PC-Compounds ::= {
{
id {
id cid 92834
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
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,
10,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19
},
aid2 {
12,
20,
4,
5,
10,
21,
6,
11,
22,
7,
12,
16,
8,
9,
23,
8,
24,
25,
26,
27,
15,
17,
28,
13,
29,
30,
14,
31,
32,
13,
33,
34,
15,
35,
36,
19,
37,
38,
39,
18,
40,
41,
20,
42,
43,
20,
44
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 10,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 6,
bottom 11,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 12,
bottom 7,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 9,
bottom 8,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 17,
bottom 15,
below 28,
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
},
conformers {
{
x {
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 73931, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 73931, 10, -4 },
{ 38242, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 47674, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 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 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 }
},
y {
{ 21767, 10, -4 },
{ -21309, 10, -4 },
{ -785, 10, -4 },
{ -5785, 10, -4 },
{ 9215, 10, -4 },
{ -785, 10, -4 },
{ 14215, 10, -4 },
{ 9215, 10, -4 },
{ -5854, 10, -4 },
{ -3833, 10, -4 },
{ -162, 10, -2 },
{ 12262, 10, -4 },
{ 4215, 10, -4 },
{ -21478, 10, -4 },
{ -1627, 10, -3 },
{ 19215, 10, -4 },
{ -213, 10, -4 },
{ -5493, 10, -4 },
{ -21767, 10, -4 },
{ -16342, 10, -4 },
{ -9238, 10, -4 },
{ -9979, 10, -4 },
{ 3465, 10, -4 },
{ 18964, 10, -4 },
{ 18964, 10, -4 },
{ 15041, 10, -4 },
{ 8138, 10, -4 },
{ 2645, 10, -4 },
{ -9502, 10, -4 },
{ -6925, 10, -4 },
{ -22004, 10, -4 },
{ -15046, 10, -4 },
{ 67, 10, -4 },
{ 8362, 10, -4 },
{ -26238, 10, -4 },
{ -26207, 10, -4 },
{ 19215, 10, -4 },
{ 25415, 10, -4 },
{ 19215, 10, -4 },
{ 4454, 10, -4 },
{ 4607, 10, -4 },
{ 36, 10, -3 },
{ -6506, 10, -4 },
{ -27967, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
3,
4,
5,
6,
9
},
aid2 {
21,
22,
16,
23,
28
}
}
}
}
}
},
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 { 504, 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
80000000000060C00000001A00000000000F048080000200000000008802A05200000000002000
000008010000480000120001000000000080000801030888C08F80000000000000008000040000
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)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,1
6-dodecahydrocyclopenta[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)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,1
6-dodecahydrocyclopenta[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)-13-
methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-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)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,1
6-dodecahydrocyclopenta[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)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,1
6-dodecahydrocyclopenta[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)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,1
6-dodecahydrocyclopenta[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/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-1
5(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JRIZOGLBRPZBLQ-QXUSFIETSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 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 "272.177630004"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H24O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "272.4"
},
{
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)CCC4=CC(=O)CCC34"
},
{
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)CCC4=CC(=O)CC[C@H]34"
},
{
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 "272.177630004"
}
},
count {
heavy-atom 20,
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
}
}
}