PC-Compounds ::= {
{
id {
id cid 11199982
},
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
},
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,
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,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28
},
aid2 {
25,
72,
3,
4,
7,
9,
5,
8,
29,
6,
10,
30,
6,
31,
32,
33,
34,
11,
35,
36,
12,
14,
37,
38,
39,
40,
13,
16,
13,
41,
42,
15,
43,
44,
45,
46,
47,
48,
17,
49,
50,
18,
51,
19,
52,
53,
20,
54,
22,
23,
55,
21,
24,
25,
56,
57,
58,
59,
60,
61,
62,
63,
26,
28,
27,
64,
27,
65,
66,
67,
68,
69,
70,
71
},
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 7,
bottom 4,
below 9,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 8,
bottom 5,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 6,
bottom 10,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 12,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 1,
top 27,
bottom 21,
below 64,
parity counterclockwise,
type tetrahedral
},
planar {
left 16,
ltop 10,
lbottom 51,
right 18,
rtop 20,
rbottom 54,
parity same,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 72764, 10, -4 },
{ 63301, 10, -4 },
{ 786, 10, -2 },
{ 72764, 10, -4 },
{ 54641, 10, -4 },
{ 7587, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 85655, 10, -4 },
{ 45981, 10, -4 },
{ 69192, 10, -4 },
{ 88762, 10, -4 },
{ 54641, 10, -4 },
{ 98547, 10, -4 },
{ 45981, 10, -4 },
{ 101653, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 111439, 10, -4 },
{ 94975, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 8116, 10, -3 },
{ 63957, 10, -4 },
{ 83208, 10, -4 },
{ 83208, 10, -4 },
{ 70253, 10, -4 },
{ 78137, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 69803, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 85861, 10, -4 },
{ 91793, 10, -4 },
{ 40611, 10, -4 },
{ 73806, 10, -4 },
{ 65051, 10, -4 },
{ 64577, 10, -4 },
{ 88556, 10, -4 },
{ 82624, 10, -4 },
{ 6001, 10, -3 },
{ 98752, 10, -4 },
{ 104685, 10, -4 },
{ 45981, 10, -4 },
{ 95587, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 112717, 10, -4 },
{ 117505, 10, -4 },
{ 11016, 10, -3 },
{ 9959, 10, -3 },
{ 90834, 10, -4 },
{ 9036, 10, -3 },
{ 3403, 10, -3 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ -1565, 10, -4 },
{ -1565, 10, -4 },
{ 1482, 10, -4 },
{ -11565, 10, -4 },
{ -6565, 10, -4 },
{ -14612, 10, -4 },
{ 3435, 10, -4 },
{ 10987, 10, -4 },
{ 8435, 10, -4 },
{ -16565, 10, -4 },
{ -1565, 10, -4 },
{ 1305, 10, -3 },
{ -11565, 10, -4 },
{ 1843, 10, -3 },
{ 22555, 10, -4 },
{ -26565, 10, -4 },
{ 24617, 10, -4 },
{ -31565, 10, -4 },
{ 34122, 10, -4 },
{ -26565, 10, -4 },
{ -16565, 10, -4 },
{ 36184, 10, -4 },
{ 41565, 10, -4 },
{ -31565, 10, -4 },
{ -11565, 10, -4 },
{ -26565, 10, -4 },
{ -16565, 10, -4 },
{ -41565, 10, -4 },
{ 2801, 10, -4 },
{ -1773, 10, -3 },
{ -10712, 10, -4 },
{ -2418, 10, -4 },
{ -20282, 10, -4 },
{ -17705, 10, -4 },
{ 8184, 10, -4 },
{ 8184, 10, -4 },
{ 9709, 10, -4 },
{ 8435, 10, -4 },
{ 14635, 10, -4 },
{ 8435, 10, -4 },
{ 4261, 10, -4 },
{ -2642, 10, -4 },
{ 6853, 10, -4 },
{ 12176, 10, -4 },
{ -14665, 10, -4 },
{ 22571, 10, -4 },
{ 23045, 10, -4 },
{ 1429, 10, -3 },
{ 28751, 10, -4 },
{ 23428, 10, -4 },
{ -29665, 10, -4 },
{ 1842, 10, -3 },
{ 23743, 10, -4 },
{ -37765, 10, -4 },
{ 32844, 10, -4 },
{ -17642, 10, -4 },
{ -10739, 10, -4 },
{ 30118, 10, -4 },
{ 37463, 10, -4 },
{ 42251, 10, -4 },
{ 45706, 10, -4 },
{ 4618, 10, -3 },
{ 37424, 10, -4 },
{ -8465, 10, -4 },
{ -25488, 10, -4 },
{ -32391, 10, -4 },
{ -10739, 10, -4 },
{ -17642, 10, -4 },
{ -41565, 10, -4 },
{ -47765, 10, -4 },
{ -41565, 10, -4 },
{ 1535, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-down
},
aid1 {
2,
3,
4,
8,
25
},
aid2 {
9,
29,
6,
14,
1
}
}
}
}
}
},
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 { 622, 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 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 7
},
{
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 '00000371F07820000000000000000000000000000001800000002040
00000000000040000000001A00000800000F14A080020200000002008002204200000000002000
0008080000000808100200010000400004C0000880038080C00F80000000000000000000000000
000001000008000000'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)-3-[(Z)-2-[(1R,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-meth
yl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-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)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2
-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-1-cyclohex-3-enol"
},
{
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)-3-[(Z)-2-[(1R,7aR)
-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexa
hydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-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)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2
-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-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)-3-[(Z)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2
-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-cyclohex-3-en-1-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)-3-[(Z)-2-[(1R,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-meth
yl-1,2,3,3a,6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-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/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17
-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,1
4-18H2,1-5H3/b13-12-/t21-,24+,25-,26?,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YUGCAAVRZWBXEQ-QEYGBBHESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 77, 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 "384.339216023"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H44O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(CC(CC1)O)C=CC2=CCCC3(C2CCC3C(C)CCCC(C)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 "CC1=C(C[C@H](CC1)O)/C=C\C2=CCC[C@]3(C2CC[C@@H]3[C@H](C)CCC
C(C)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 "384.339216023"
}
},
count {
heavy-atom 28,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}