PC-Compounds ::= {
{
id {
id cid 457964
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24
},
aid2 {
16,
55,
20,
56,
22,
57,
24,
58,
6,
7,
9,
12,
8,
17,
19,
11,
13,
25,
14,
15,
26,
10,
27,
28,
11,
16,
29,
30,
31,
18,
32,
33,
15,
34,
35,
20,
22,
23,
36,
37,
18,
24,
21,
38,
39,
40,
41,
42,
43,
44,
21,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 9,
bottom 7,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 17,
bottom 8,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 13,
bottom 11,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 15,
bottom 14,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 20,
bottom 22,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 10,
bottom 18,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 14,
bottom 21,
below 45,
parity clockwise,
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
},
conformers {
{
x {
{ 48208, 10, -4 },
{ 47621, 10, -4 },
{ 22712, 10, -4 },
{ 66227, 10, -4 },
{ 43955, 10, -4 },
{ 44894, 10, -4 },
{ 34945, 10, -4 },
{ 36333, 10, -4 },
{ 45024, 10, -4 },
{ 38955, 10, -4 },
{ 3272, 10, -3 },
{ 52965, 10, -4 },
{ 2625, 10, -3 },
{ 3706, 10, -3 },
{ 26948, 10, -4 },
{ 48955, 10, -4 },
{ 54775, 10, -4 },
{ 5519, 10, -3 },
{ 53112, 10, -4 },
{ 46835, 10, -4 },
{ 55753, 10, -4 },
{ 32686, 10, -4 },
{ 27085, 10, -4 },
{ 57217, 10, -4 },
{ 27287, 10, -4 },
{ 29291, 10, -4 },
{ 50724, 10, -4 },
{ 49102, 10, -4 },
{ 37064, 10, -4 },
{ 28854, 10, -4 },
{ 27134, 10, -4 },
{ 54344, 10, -4 },
{ 59165, 10, -4 },
{ 23772, 10, -4 },
{ 20226, 10, -4 },
{ 20782, 10, -4 },
{ 25253, 10, -4 },
{ 60954, 10, -4 },
{ 56331, 10, -4 },
{ 60776, 10, -4 },
{ 59056, 10, -4 },
{ 56644, 10, -4 },
{ 58208, 10, -4 },
{ 4958, 10, -3 },
{ 4172, 10, -3 },
{ 58361, 10, -4 },
{ 61741, 10, -4 },
{ 32045, 10, -4 },
{ 38648, 10, -4 },
{ 26646, 10, -4 },
{ 20901, 10, -4 },
{ 27525, 10, -4 },
{ 60837, 10, -4 },
{ 52888, 10, -4 },
{ 5333, 10, -3 },
{ 53218, 10, -4 },
{ 2, 10, 0 },
{ 7135, 10, -3 }
},
y {
{ 36432, 10, -4 },
{ -37256, 10, -4 },
{ -32281, 10, -4 },
{ 27755, 10, -4 },
{ 4554, 10, -4 },
{ -582, 10, -3 },
{ 8893, 10, -4 },
{ -11754, 10, -4 },
{ 16322, 10, -4 },
{ 2646, 10, -3 },
{ 18642, 10, -4 },
{ 8893, 10, -4 },
{ 3158, 10, -4 },
{ -2258, 10, -3 },
{ -7235, 10, -4 },
{ 2646, 10, -3 },
{ -103, 10, -2 },
{ 18642, 10, -4 },
{ -123, 10, -4 },
{ -27287, 10, -4 },
{ -21106, 10, -4 },
{ -31572, 10, -4 },
{ -23288, 10, -4 },
{ 32093, 10, -4 },
{ 12581, 10, -4 },
{ -16515, 10, -4 },
{ 13883, 10, -4 },
{ 20992, 10, -4 },
{ 34747, 10, -4 },
{ 23489, 10, -4 },
{ 15952, 10, -4 },
{ 2848, 10, -4 },
{ 8893, 10, -4 },
{ 8842, 10, -4 },
{ 169, 10, -3 },
{ -6586, 10, -4 },
{ -13198, 10, -4 },
{ -10807, 10, -4 },
{ -4299, 10, -4 },
{ 15952, 10, -4 },
{ 23489, 10, -4 },
{ -5219, 10, -4 },
{ 3409, 10, -4 },
{ 4972, 10, -4 },
{ -3079, 10, -3 },
{ -26731, 10, -4 },
{ -19499, 10, -4 },
{ -37739, 10, -4 },
{ -33275, 10, -4 },
{ -17104, 10, -4 },
{ -23728, 10, -4 },
{ -29473, 10, -4 },
{ 37127, 10, -4 },
{ 36532, 10, -4 },
{ 39925, 10, -4 },
{ -39925, 10, -4 },
{ -37857, 10, -4 },
{ 31247, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
5,
6,
7,
8,
10,
14,
16,
20
},
aid2 {
9,
19,
25,
26,
29,
23,
1,
2
}
}
}
}
}
},
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 { 524, 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 4
},
{
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 4
},
{
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 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 "2021.10.14"
},
value binary '00000371F07838000000000000000000000000000001800000003060
C0000600000060C00000001A00000800000F54A080020200000002000000000000000000000000
0000000000000001100200000000400005000001000180C0F00F8000000000000000C000060000
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 "(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-d
imethyl-tetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol"
},
{
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 "(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-d
imethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol"
},
{
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 "(1S,2S,5R,6R,7R,10S<
/I>,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3
.1.01,10.02,7]hexadecane-5,13-diol"
},
{
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 "(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-d
imethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol"
},
{
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 "(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-d
imethyl-tetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol"
},
{
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 "(1S,2S,5R,6R,7R,10S,12R,13R)-2,6-dimethyl-6,13-dimethylol-
tetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-
20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16
+,17-,18-,19-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NOFOAYPPHIUXJR-APNQCZIXSA-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 "338.24570956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H34O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "338.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O"
},
{
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]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](
C3)C4)(CO)O)(C)CO)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 809, 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 "338.24570956"
}
},
count {
heavy-atom 24,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}