PC-Compounds ::= {
{
id {
id cid 9802154
},
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
},
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
15,
63,
21,
66,
25,
69,
5,
8,
9,
16,
6,
10,
31,
7,
14,
32,
11,
12,
33,
13,
15,
34,
12,
35,
36,
13,
37,
38,
17,
18,
20,
39,
40,
41,
42,
19,
43,
44,
21,
24,
45,
46,
47,
19,
22,
23,
48,
49,
50,
51,
52,
53,
26,
54,
25,
55,
56,
25,
57,
58,
59,
60,
61,
62,
27,
64,
65,
28,
67,
68,
29,
30,
70,
71,
72,
73,
74,
75,
76
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 9,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 6,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 11,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 15,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 18,
bottom 17,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 21,
bottom 8,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 15,
bottom 26,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 23,
bottom 22,
below 62,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 101362, 10, -4 },
{ 88285, 10, -4 },
{ 25357, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 8875, 10, -3 },
{ 52868, 10, -4 },
{ 61968, 10, -4 },
{ 94586, 10, -4 },
{ 70789, 10, -4 },
{ 91857, 10, -4 },
{ 79288, 10, -4 },
{ 52787, 10, -4 },
{ 43599, 10, -4 },
{ 61808, 10, -4 },
{ 52945, 10, -4 },
{ 94964, 10, -4 },
{ 43433, 10, -4 },
{ 3412, 10, -3 },
{ 82352, 10, -4 },
{ 34037, 10, -4 },
{ 104749, 10, -4 },
{ 107855, 10, -4 },
{ 11764, 10, -3 },
{ 120747, 10, -4 },
{ 124319, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 97148, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 61832, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 9689, 10, -3 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 84278, 10, -4 },
{ 76459, 10, -4 },
{ 80426, 10, -4 },
{ 34025, 10, -4 },
{ 105977, 10, -4 },
{ 104954, 10, -4 },
{ 110887, 10, -4 },
{ 90211, 10, -4 },
{ 10765, 10, -3 },
{ 101717, 10, -4 },
{ 2, 10, 0 },
{ 123707, 10, -4 },
{ 12664, 10, -3 },
{ 122673, 10, -4 },
{ 114854, 10, -4 },
{ 119704, 10, -4 },
{ 128459, 10, -4 },
{ 128934, 10, -4 }
},
y {
{ 234, 10, -3 },
{ 22395, 10, -4 },
{ -37629, 10, -4 },
{ -7105, 10, -4 },
{ -17105, 10, -4 },
{ -22105, 10, -4 },
{ -17105, 10, -4 },
{ -4058, 10, -4 },
{ -2105, 10, -4 },
{ -20153, 10, -4 },
{ -22174, 10, -4 },
{ -7105, 10, -4 },
{ -12105, 10, -4 },
{ -3252, 10, -3 },
{ 5447, 10, -4 },
{ 2895, 10, -4 },
{ -3259, 10, -3 },
{ -16533, 10, -4 },
{ -37798, 10, -4 },
{ -12174, 10, -4 },
{ 14952, 10, -4 },
{ -38087, 10, -4 },
{ -21812, 10, -4 },
{ 8554, 10, -4 },
{ -32662, 10, -4 },
{ 17014, 10, -4 },
{ 2652, 10, -3 },
{ 28582, 10, -4 },
{ 38087, 10, -4 },
{ 21139, 10, -4 },
{ -25558, 10, -4 },
{ -26298, 10, -4 },
{ -12855, 10, -4 },
{ -2739, 10, -4 },
{ 2644, 10, -4 },
{ 2644, 10, -4 },
{ -25822, 10, -4 },
{ -23245, 10, -4 },
{ -1279, 10, -4 },
{ -8182, 10, -4 },
{ -16253, 10, -4 },
{ -7958, 10, -4 },
{ -38324, 10, -4 },
{ -31366, 10, -4 },
{ 2895, 10, -4 },
{ 9095, 10, -4 },
{ 2895, 10, -4 },
{ -11866, 10, -4 },
{ -11713, 10, -4 },
{ -43998, 10, -4 },
{ -12222, 10, -4 },
{ -5974, 10, -4 },
{ -12126, 10, -4 },
{ 20846, 10, -4 },
{ -42847, 10, -4 },
{ -42816, 10, -4 },
{ -1596, 10, -3 },
{ -22826, 10, -4 },
{ 14447, 10, -4 },
{ 1048, 10, -3 },
{ 2661, 10, -4 },
{ -38862, 10, -4 },
{ 6481, 10, -4 },
{ 10818, 10, -4 },
{ 16141, 10, -4 },
{ 28289, 10, -4 },
{ 32716, 10, -4 },
{ 27393, 10, -4 },
{ -34508, 10, -4 },
{ 2986, 10, -3 },
{ 36161, 10, -4 },
{ 4398, 10, -3 },
{ 40013, 10, -4 },
{ 16998, 10, -4 },
{ 16524, 10, -4 },
{ 2528, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wavy,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
11,
15,
21,
25
},
aid2 {
16,
31,
32,
33,
34,
20,
1,
2,
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 { 671, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 5
},
{
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 '00000371F07830000000000000000000000000000001800000003060
80000000000060800000001A00000800000F54A080020200000002008002204200000000002000
0000080000000801100200010000400004C00009000380C0F00F8000000000000000C000040000
200001000008000000'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 "(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethy
l-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]
-6-methyl-heptane-2,3-diol"
},
{
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 "(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethy
l-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]
-6-methylheptane-2,3-diol"
},
{
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 "(2R)-2-[(3S,8S,9S,10R,1
3S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14
,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan
e-2,3-diol"
},
{
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 "(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethy
l-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]
-6-methylheptane-2,3-diol"
},
{
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 "(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxidan
yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl
]-6-methyl-heptane-2,3-diol"
},
{
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 "(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethy
l-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]
-6-methyl-heptane-2,3-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20
-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-1
6H2,1-5H3/t19-,20-,21-,22-,23-,24?,25-,26-,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ISBSSBGEYIBVTO-SDRJTJMFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 56, 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 "418.34469533"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H46O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CCC(C(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)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 "CC(C)CCC([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C
4[C@@]3(CC[C@@H](C4)O)C)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 { 607, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.34469533"
}
},
count {
heavy-atom 30,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}