PC-Compounds ::= {
{
id {
id cid 10181133
},
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
10,
59,
16,
64,
23,
65,
5,
8,
11,
19,
9,
13,
32,
7,
9,
12,
33,
10,
15,
21,
14,
20,
34,
17,
16,
18,
12,
35,
36,
37,
38,
14,
39,
40,
41,
42,
22,
43,
44,
17,
45,
46,
23,
47,
48,
49,
50,
51,
24,
25,
52,
53,
54,
55,
23,
56,
57,
58,
60,
61,
62,
26,
63,
27,
66,
28,
29,
67,
30,
31,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 11,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 13,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 7,
top 12,
bottom 9,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 15,
bottom 10,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 20,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 16,
bottom 7,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 10,
bottom 17,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 25,
bottom 24,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 22,
bottom 18,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 28,
bottom 29,
below 67,
parity clockwise,
type tetrahedral
},
planar {
left 25,
ltop 20,
lbottom 63,
right 26,
rtop 66,
rbottom 27,
parity opposite,
type planar
}
},
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
conformers {
{
x {
{ 5271, 10, -3 },
{ 61847, 10, -4 },
{ 25357, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 61968, 10, -4 },
{ 52868, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 52787, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 94586, 10, -4 },
{ 43599, 10, -4 },
{ 61808, 10, -4 },
{ 70789, 10, -4 },
{ 43433, 10, -4 },
{ 79288, 10, -4 },
{ 91857, 10, -4 },
{ 52945, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 85179, 10, -4 },
{ 101642, 10, -4 },
{ 104749, 10, -4 },
{ 114534, 10, -4 },
{ 11764, 10, -3 },
{ 121212, 10, -4 },
{ 127425, 10, -4 },
{ 110962, 10, -4 },
{ 80188, 10, -4 },
{ 69329, 10, -4 },
{ 97148, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 67195, 10, -4 },
{ 76193, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 93783, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 28686, 10, -4 },
{ 47317, 10, -4 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 105783, 10, -4 },
{ 67228, 10, -4 },
{ 2, 10, 0 },
{ 100608, 10, -4 },
{ 112608, 10, -4 },
{ 121781, 10, -4 },
{ 116598, 10, -4 },
{ 125353, 10, -4 },
{ 125827, 10, -4 },
{ 128704, 10, -4 },
{ 133492, 10, -4 },
{ 126147, 10, -4 },
{ 115577, 10, -4 },
{ 106821, 10, -4 },
{ 106347, 10, -4 }
},
y {
{ -35163, 10, -4 },
{ -40372, 10, -4 },
{ -30203, 10, -4 },
{ 321, 10, -4 },
{ -9679, 10, -4 },
{ -9679, 10, -4 },
{ -14748, 10, -4 },
{ 3368, 10, -4 },
{ -14679, 10, -4 },
{ -25164, 10, -4 },
{ 5321, 10, -4 },
{ 321, 10, -4 },
{ -12727, 10, -4 },
{ -4679, 10, -4 },
{ -9107, 10, -4 },
{ -30372, 10, -4 },
{ -25094, 10, -4 },
{ -30661, 10, -4 },
{ 10321, 10, -4 },
{ 12873, 10, -4 },
{ -4748, 10, -4 },
{ -14386, 10, -4 },
{ -25236, 10, -4 },
{ 20316, 10, -4 },
{ 14936, 10, -4 },
{ 24441, 10, -4 },
{ 26503, 10, -4 },
{ 36008, 10, -4 },
{ 1906, 10, -3 },
{ 3807, 10, -3 },
{ 43451, 10, -4 },
{ -18132, 10, -4 },
{ -5429, 10, -4 },
{ 4687, 10, -4 },
{ 1007, 10, -3 },
{ 1007, 10, -3 },
{ 6147, 10, -4 },
{ -756, 10, -4 },
{ -18396, 10, -4 },
{ -15819, 10, -4 },
{ -8827, 10, -4 },
{ -532, 10, -4 },
{ -444, 10, -3 },
{ -4287, 10, -4 },
{ -33441, 10, -4 },
{ -28132, 10, -4 },
{ -35421, 10, -4 },
{ -3539, 10, -3 },
{ 10321, 10, -4 },
{ 16521, 10, -4 },
{ 10321, 10, -4 },
{ 18766, 10, -4 },
{ -4796, 10, -4 },
{ 1452, 10, -4 },
{ -47, 10, -2 },
{ -8534, 10, -4 },
{ -154, 10, -2 },
{ -22105, 10, -4 },
{ -38222, 10, -4 },
{ 24457, 10, -4 },
{ 24931, 10, -4 },
{ 16176, 10, -4 },
{ 10321, 10, -4 },
{ -43451, 10, -4 },
{ -27082, 10, -4 },
{ 29055, 10, -4 },
{ 2061, 10, -3 },
{ 31393, 10, -4 },
{ 14919, 10, -4 },
{ 14445, 10, -4 },
{ 232, 10, -2 },
{ 32003, 10, -4 },
{ 39349, 10, -4 },
{ 44137, 10, -4 },
{ 47592, 10, -4 },
{ 48066, 10, -4 },
{ 3931, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
10,
16,
20,
23,
27
},
aid2 {
19,
32,
33,
21,
34,
1,
2,
24,
3,
29
}
}
}
}
}
},
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 { 741, 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 3
},
{
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 4
},
{
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 '00000371F07830000000000000000000000000000001800000003060
80000000000060800000001A00000800000F54A080020200000002008002204200000000002000
0008080000000801140200010000500005C000091003C0E0F40F8000000000000000C000061000
300001000008000000'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 "(3S,5R,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)
-1,4,5-trimethylhex-2-enyl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopent
a[a]phenanthrene-3,5,6-triol"
},
{
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 "(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhe
pt-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopen
ta[a]phenanthrene-3,5,6-triol"
},
{
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 "(3S,5R,6R,9S,10R,13R
,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhep
t-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopent
a[a]phenanthrene-3,5,6-triol"
},
{
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 "(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhe
pt-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopen
ta[a]phenanthrene-3,5,6-triol"
},
{
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 "(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhe
pt-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopen
ta[a]phenanthrene-3,5,6-triol"
},
{
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 "(3S,5R,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,1R,4R)
-1,4,5-trimethylhex-2-enyl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopent
a[a]phenanthrene-3,5,6-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-2
5(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,2
9-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ARXHRTZAVQOQEU-BRVLHLJYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 56, 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 "430.34469533"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H46O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "430.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)O)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@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2
=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)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 { 607, 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 "430.34469533"
}
},
count {
heavy-atom 31,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}