PC-Compounds ::= {
{
id {
id cid 92110
},
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,
78,
79,
80,
81
},
element {
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
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,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
18,
67,
3,
4,
5,
8,
4,
6,
10,
32,
33,
7,
11,
34,
12,
14,
35,
9,
16,
20,
13,
36,
37,
13,
15,
21,
17,
38,
39,
12,
40,
41,
42,
43,
44,
45,
18,
23,
24,
19,
22,
46,
19,
47,
48,
18,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
25,
26,
60,
61,
62,
63,
64,
65,
66,
27,
68,
69,
70,
71,
72,
28,
73,
74,
29,
75,
30,
31,
76,
77,
78,
79,
80,
81
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 4,
bottom 5,
below 8,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 6,
bottom 4,
below 10,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 11,
bottom 7,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 12,
bottom 14,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 16,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 15,
bottom 13,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 22,
bottom 19,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 17,
bottom 14,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 15,
top 25,
bottom 26,
below 60,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 25381, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 5202, 10, -3 },
{ 69343, 10, -4 },
{ 52022, 10, -4 },
{ 78443, 10, -4 },
{ 60522, 10, -4 },
{ 78523, 10, -4 },
{ 43083, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 69502, 10, -4 },
{ 43083, 10, -4 },
{ 88403, 10, -4 },
{ 88274, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 94418, 10, -4 },
{ 78366, 10, -4 },
{ 786, 10, -2 },
{ 91583, 10, -4 },
{ 38183, 10, -4 },
{ 48183, 10, -4 },
{ 101384, 10, -4 },
{ 84962, 10, -4 },
{ 104564, 10, -4 },
{ 114364, 10, -4 },
{ 117544, 10, -4 },
{ 127345, 10, -4 },
{ 110923, 10, -4 },
{ 54141, 10, -4 },
{ 45914, 10, -4 },
{ 76671, 10, -4 },
{ 52088, 10, -4 },
{ 58342, 10, -4 },
{ 54431, 10, -4 },
{ 47129, 10, -4 },
{ 39147, 10, -4 },
{ 71463, 10, -4 },
{ 75449, 10, -4 },
{ 56697, 10, -4 },
{ 64668, 10, -4 },
{ 73475, 10, -4 },
{ 65493, 10, -4 },
{ 9681, 10, -3 },
{ 8572, 10, -3 },
{ 93624, 10, -4 },
{ 31932, 10, -4 },
{ 27914, 10, -4 },
{ 28647, 10, -4 },
{ 98994, 10, -4 },
{ 99058, 10, -4 },
{ 72166, 10, -4 },
{ 78318, 10, -4 },
{ 84566, 10, -4 },
{ 848, 10, -2 },
{ 78648, 10, -4 },
{ 724, 10, -2 },
{ 93555, 10, -4 },
{ 32778, 10, -4 },
{ 35146, 10, -4 },
{ 43588, 10, -4 },
{ 4285, 10, -3 },
{ 51344, 10, -4 },
{ 53516, 10, -4 },
{ 2, 10, 0 },
{ 101542, 10, -4 },
{ 107515, 10, -4 },
{ 89609, 10, -4 },
{ 80857, 10, -4 },
{ 80316, 10, -4 },
{ 104406, 10, -4 },
{ 98432, 10, -4 },
{ 118469, 10, -4 },
{ 128577, 10, -4 },
{ 133421, 10, -4 },
{ 126113, 10, -4 },
{ 11557, 10, -3 },
{ 106818, 10, -4 },
{ 106277, 10, -4 }
},
y {
{ -32456, 10, -4 },
{ -12214, 10, -4 },
{ -17214, 10, -4 },
{ -721, 10, -3 },
{ -17214, 10, -4 },
{ -27214, 10, -4 },
{ -12146, 10, -4 },
{ -1799, 10, -4 },
{ -173, 10, -3 },
{ -11868, 10, -4 },
{ -27214, 10, -4 },
{ -32214, 10, -4 },
{ 3478, 10, -4 },
{ -32561, 10, -4 },
{ 1368, 10, -4 },
{ -15396, 10, -4 },
{ -17006, 10, -4 },
{ -27423, 10, -4 },
{ -7061, 10, -4 },
{ -22146, 10, -4 },
{ 827, 10, -3 },
{ 10849, 10, -4 },
{ -41279, 10, -4 },
{ -41163, 10, -4 },
{ 12836, 10, -4 },
{ 18343, 10, -4 },
{ 22317, 10, -4 },
{ 24303, 10, -4 },
{ 33784, 10, -4 },
{ 35771, 10, -4 },
{ 41279, 10, -4 },
{ -1384, 10, -4 },
{ -6134, 10, -4 },
{ -21521, 10, -4 },
{ -35714, 10, -4 },
{ 4005, 10, -4 },
{ -2954, 10, -4 },
{ -717, 10, -3 },
{ -7078, 10, -4 },
{ -33041, 10, -4 },
{ -26138, 10, -4 },
{ -36964, 10, -4 },
{ -36964, 10, -4 },
{ 8238, 10, -4 },
{ 8207, 10, -4 },
{ 2622, 10, -4 },
{ -21046, 10, -4 },
{ -1853, 10, -3 },
{ -1117, 10, -3 },
{ -18067, 10, -4 },
{ -24333, 10, -4 },
{ -11244, 10, -4 },
{ -2949, 10, -4 },
{ -22098, 10, -4 },
{ -28346, 10, -4 },
{ -22194, 10, -4 },
{ 8222, 10, -4 },
{ 1447, 10, -3 },
{ 8317, 10, -4 },
{ 16727, 10, -4 },
{ -38241, 10, -4 },
{ -46684, 10, -4 },
{ -44316, 10, -4 },
{ -44325, 10, -4 },
{ -46496, 10, -4 },
{ -38001, 10, -4 },
{ -29377, 10, -4 },
{ 6638, 10, -4 },
{ 11915, 10, -4 },
{ 22448, 10, -4 },
{ 2299, 10, -3 },
{ 14238, 10, -4 },
{ 28515, 10, -4 },
{ 23238, 10, -4 },
{ 19657, 10, -4 },
{ 29695, 10, -4 },
{ 37003, 10, -4 },
{ 41848, 10, -4 },
{ 45384, 10, -4 },
{ 45925, 10, -4 },
{ 37174, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
2,
3,
5,
6,
7,
9,
15,
18,
22
},
aid2 {
4,
4,
34,
35,
20,
21,
46,
1,
26
}
}
}
}
}
},
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 { 76, 10, 1 }
},
{
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 1
},
{
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 1
},
{
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 '00000371F07820000000000000000000000018000001800000003060
C0000600000060C00000001A00000800000F14A080020200000002008002204200000000002000
0000080000000800100200010000400004800008000380C0F00F8000000000000000C000060000
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,3R,6S,8R,11S,12S,15R,16R)-15-[(1R)-1,5-dimethylhex-4-e
nyl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol"
},
{
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,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2
R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanol"
},
{
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,3R,6S,8R,11S,12S
,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept
-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]
octadecan-6-ol"
},
{
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,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2
R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol"
},
{
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,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2
R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol"
},
{
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,3R,6S,8R,11S,12S,15R,16R)-15-[(1R)-1,5-dimethylhex-4-e
nyl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-1
1-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-1
9H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ONQRKEUAIJMULO-YBXTVTTCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 98, 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 "426.386166214"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H50O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)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](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@
@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)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 { 202, 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 "426.386166214"
}
},
count {
heavy-atom 31,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}