PC-Compounds ::= {
{
id {
id cid 5303
},
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,
59,
60,
61
},
element {
o,
o,
o,
o,
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,
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,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
7,
55,
12,
57,
24,
61,
25,
27,
29,
29,
8,
9,
16,
10,
17,
30,
13,
14,
21,
11,
15,
31,
12,
20,
25,
18,
22,
19,
26,
32,
15,
33,
34,
35,
36,
19,
37,
38,
18,
39,
40,
41,
42,
43,
44,
23,
45,
46,
47,
48,
49,
24,
50,
51,
24,
52,
53,
54,
56,
27,
28,
58,
59,
29,
60
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 9,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 17,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 13,
bottom 14,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 15,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 20,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 18,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 19,
bottom 26,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 22,
bottom 23,
below 54,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 79288, 10, -4 },
{ 5271, 10, -3 },
{ 25357, 10, -4 },
{ 39686, 10, -4 },
{ 91885, 10, -4 },
{ 109491, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 79288, 10, -4 },
{ 61968, 10, -4 },
{ 52868, 10, -4 },
{ 52787, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 70789, 10, -4 },
{ 61808, 10, -4 },
{ 94586, 10, -4 },
{ 43599, 10, -4 },
{ 79288, 10, -4 },
{ 43433, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 4952, 10, -3 },
{ 91857, 10, -4 },
{ 85993, 10, -4 },
{ 101373, 10, -4 },
{ 10139, 10, -3 },
{ 76021, 10, -4 },
{ 67337, 10, -4 },
{ 94875, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 34025, 10, -4 },
{ 84658, 10, -4 },
{ 53542, 10, -4 },
{ 47317, 10, -4 },
{ 81393, 10, -4 },
{ 81378, 10, -4 },
{ 106383, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -16474, 10, -4 },
{ -31958, 10, -4 },
{ -26997, 10, -4 },
{ -307, 10, -4 },
{ 32259, 10, -4 },
{ 35016, 10, -4 },
{ -6474, 10, -4 },
{ -11474, 10, -4 },
{ 3526, 10, -4 },
{ -6474, 10, -4 },
{ -11542, 10, -4 },
{ -21958, 10, -4 },
{ 6574, 10, -4 },
{ 8526, 10, -4 },
{ 3526, 10, -4 },
{ -9521, 10, -4 },
{ -21889, 10, -4 },
{ -27166, 10, -4 },
{ -1474, 10, -4 },
{ -5901, 10, -4 },
{ 13526, 10, -4 },
{ -27455, 10, -4 },
{ -11181, 10, -4 },
{ -2203, 10, -3 },
{ -2119, 10, -4 },
{ 16079, 10, -4 },
{ 24179, 10, -4 },
{ 19152, 10, -4 },
{ 29152, 10, -4 },
{ -14532, 10, -4 },
{ -3374, 10, -4 },
{ 7536, 10, -4 },
{ 13276, 10, -4 },
{ 13276, 10, -4 },
{ 9352, 10, -4 },
{ 245, 10, -3 },
{ -1519, 10, -3 },
{ -12613, 10, -4 },
{ -27693, 10, -4 },
{ -20734, 10, -4 },
{ -31926, 10, -4 },
{ -31895, 10, -4 },
{ -5621, 10, -4 },
{ 2674, 10, -4 },
{ -1235, 10, -4 },
{ -1081, 10, -4 },
{ 13526, 10, -4 },
{ 19726, 10, -4 },
{ 13526, 10, -4 },
{ -32215, 10, -4 },
{ -32184, 10, -4 },
{ -5328, 10, -4 },
{ -12195, 10, -4 },
{ -2823, 10, -3 },
{ -19574, 10, -4 },
{ 2599, 10, -4 },
{ -35016, 10, -4 },
{ 28336, 10, -4 },
{ 20038, 10, -4 },
{ 155, 10, -2 },
{ -23876, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
7,
8,
9,
10,
11,
12,
13,
24
},
aid2 {
1,
17,
21,
15,
25,
2,
26,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 777, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07838000000000000000000000000000001820000003060
C0000000000060C00000001A00000800000F54A08002020800000600880228D288000000002000
0000080100004800141600210002500005A00008210388ECFCCF8000000000000000C000061000
30000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4
,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehy
de"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4
,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxalde
hyde"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl
)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
-10-carbaldehyde"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4
,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehy
de"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "13-methyl-3,5,14-tris(oxidanyl)-17-(5-oxidanylidene-2H-fur
an-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
-10-carbaldehyde"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3,5,14-trihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,
4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldeh
yde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-2
1(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2
-9,11-12H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ODJLBQGVINUMMR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.21988874"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H32O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 104, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.21988874"
}
},
count {
heavy-atom 29,
atom-chiral 8,
atom-chiral-def 0,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}