PC-Compounds ::= {
{
id {
id cid 10051
},
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,
62
},
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,
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,
4,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29
},
aid2 {
9,
57,
14,
58,
18,
25,
59,
28,
30,
30,
8,
9,
13,
31,
10,
14,
32,
11,
16,
12,
19,
22,
15,
18,
23,
17,
21,
33,
17,
34,
35,
18,
36,
20,
26,
37,
20,
38,
39,
40,
41,
24,
42,
43,
44,
45,
25,
46,
47,
48,
49,
50,
51,
52,
53,
25,
54,
55,
56,
27,
28,
29,
60,
61,
30,
62
},
order {
single,
single,
single,
single,
double,
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,
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,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 13,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 14,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 11,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 19,
bottom 12,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 15,
bottom 18,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 21,
bottom 17,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 8,
bottom 18,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 26,
bottom 20,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 24,
bottom 21,
below 56,
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,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 79288, 10, -4 },
{ 53307, 10, -4 },
{ 70628, 10, -4 },
{ 25357, 10, -4 },
{ 104749, 10, -4 },
{ 101177, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 79288, 10, -4 },
{ 52787, 10, -4 },
{ 70789, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 8875, 10, -3 },
{ 61808, 10, -4 },
{ 70628, 10, -4 },
{ 43599, 10, -4 },
{ 94586, 10, -4 },
{ 43433, 10, -4 },
{ 52945, 10, -4 },
{ 79288, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 91857, 10, -4 },
{ 85179, 10, -4 },
{ 101642, 10, -4 },
{ 88285, 10, -4 },
{ 9807, 10, -3 },
{ 76021, 10, -4 },
{ 67337, 10, -4 },
{ 5282, 10, -3 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 61968, 10, -4 },
{ 94875, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 34025, 10, -4 },
{ 84658, 10, -4 },
{ 53307, 10, -4 },
{ 2, 10, 0 },
{ 79112, 10, -4 },
{ 105783, 10, -4 },
{ 84145, 10, -4 }
},
y {
{ -25043, 10, -4 },
{ -43, 10, -4 },
{ 9957, 10, -4 },
{ -35566, 10, -4 },
{ 19077, 10, -4 },
{ 36025, 10, -4 },
{ -20043, 10, -4 },
{ -15043, 10, -4 },
{ -15043, 10, -4 },
{ -20112, 10, -4 },
{ -5043, 10, -4 },
{ -30528, 10, -4 },
{ -30458, 10, -4 },
{ -5043, 10, -4 },
{ -1996, 10, -4 },
{ -1809, 10, -3 },
{ -35736, 10, -4 },
{ -43, 10, -4 },
{ -14471, 10, -4 },
{ -10043, 10, -4 },
{ -36025, 10, -4 },
{ -10112, 10, -4 },
{ 4957, 10, -4 },
{ -1975, 10, -3 },
{ -306, 10, -2 },
{ 7509, 10, -4 },
{ 14952, 10, -4 },
{ 9572, 10, -4 },
{ 24458, 10, -4 },
{ 2652, 10, -3 },
{ -23102, 10, -4 },
{ -11943, 10, -4 },
{ -39028, 10, -4 },
{ -36262, 10, -4 },
{ -29303, 10, -4 },
{ 1157, 10, -4 },
{ -1034, 10, -4 },
{ -2376, 10, -3 },
{ -21183, 10, -4 },
{ -40496, 10, -4 },
{ -40465, 10, -4 },
{ -9804, 10, -4 },
{ -965, 10, -3 },
{ -1419, 10, -3 },
{ -5896, 10, -4 },
{ -40785, 10, -4 },
{ -40754, 10, -4 },
{ -1016, 10, -3 },
{ -3912, 10, -4 },
{ -10064, 10, -4 },
{ 4957, 10, -4 },
{ 11157, 10, -4 },
{ 4957, 10, -4 },
{ -13898, 10, -4 },
{ -20764, 10, -4 },
{ -368, 10, -2 },
{ -28143, 10, -4 },
{ 6157, 10, -4 },
{ -32446, 10, -4 },
{ 13674, 10, -4 },
{ 4957, 10, -4 },
{ 29072, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
9,
10,
11,
12,
15,
25,
26,
26,
27,
29
},
aid2 {
28,
30,
13,
14,
1,
22,
23,
33,
26,
4,
27,
28,
29,
30
}
}
}
}
}
},
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 { 847, 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 1
},
{
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 '00000371F07838000000000000000000000000000001800000003060
C1000000000060C00000001A00000800000F54A080020208000006008802A0D208020008002020
0008080140004808141600210000500004A00008A183C8CCF0CF8000000000000000C200060000
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 "5-[(3S,5R,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-di
methyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanth
ren-17-yl]pyran-2-one"
},
{
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 "5-[(3S,5R,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-di
methyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanth
ren-17-yl]-2-pyranone"
},
{
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 "5-[(3S,5R,10S,11S,13R,1
4S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9
,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one"
},
{
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 "5-[(3S,5R,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-di
methyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanth
ren-17-yl]pyran-2-one"
},
{
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 "5-[(3S,5R,10S,11S,13R,14S,17R)-10,13-dimethyl-3,11,14-tris
(oxidanyl)-12-oxidanylidene-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclope
nta[a]phenanthren-17-yl]pyran-2-one"
},
{
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 "5-[(3S,5R,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-12-keto-
10,13-dimethyl-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenant
hren-17-yl]pyran-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20
(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,2
5,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17?,19?,20+,22+,23+,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JGDCRWYOMWSTFC-TXBIGYRLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "416.21988874"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H32O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC(CC1CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=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 "C[C@]12CC[C@@H](C[C@H]1CCC3C2[C@@H](C(=O)[C@]4([C@@]3(CC[C
@@H]4C5=COC(=O)C=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 "416.21988874"
}
},
count {
heavy-atom 30,
atom-chiral 9,
atom-chiral-def 7,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}