PC-Compounds ::= {
{
id {
id cid 6440480
},
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
},
element {
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
4,
34,
3,
6,
9,
4,
5,
19,
7,
11,
8,
20,
21,
8,
22,
23,
10,
24,
25,
26,
27,
10,
28,
29,
12,
30,
31,
32,
13,
33,
14,
15,
35,
16,
36,
37,
38,
39,
40,
17,
41,
42,
18,
43,
44,
45,
46,
47
},
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,
double,
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 3,
above 2,
top 5,
bottom 4,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 1,
top 7,
bottom 3,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 14,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
planar {
left 10,
ltop 7,
lbottom 9,
right 12,
rtop 33,
rbottom 13,
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
},
conformers {
{
x {
{ 49641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 72764, 10, -4 },
{ 72764, 10, -4 },
{ 45981, 10, -4 },
{ 786, 10, -2 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 59641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 64201, 10, -4 },
{ 78137, 10, -4 },
{ 70253, 10, -4 },
{ 70253, 10, -4 },
{ 78137, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 83208, 10, -4 },
{ 83208, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 6501, 10, -3 },
{ 62741, 10, -4 },
{ 54272, 10, -4 },
{ 31951, 10, -4 },
{ 43441, 10, -4 },
{ 3732, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 }
},
y {
{ 3433, 10, -3 },
{ 1067, 10, -3 },
{ 2067, 10, -3 },
{ 2567, 10, -3 },
{ 23717, 10, -4 },
{ 7623, 10, -4 },
{ 2067, 10, -3 },
{ 1567, 10, -3 },
{ 567, 10, -3 },
{ 1067, 10, -3 },
{ 3433, 10, -3 },
{ 567, 10, -3 },
{ -433, 10, -3 },
{ -933, 10, -3 },
{ -933, 10, -3 },
{ -1933, 10, -3 },
{ -2433, 10, -3 },
{ -3433, 10, -3 },
{ 29122, 10, -4 },
{ 26809, 10, -4 },
{ 29386, 10, -4 },
{ 1953, 10, -4 },
{ 453, 10, -3 },
{ 26496, 10, -4 },
{ 19593, 10, -4 },
{ 11523, 10, -4 },
{ 19817, 10, -4 },
{ 92, 10, -3 },
{ 92, 10, -3 },
{ 3123, 10, -3 },
{ 397, 10, -2 },
{ 3743, 10, -3 },
{ 877, 10, -3 },
{ 3433, 10, -3 },
{ -1053, 10, -3 },
{ -3504, 10, -4 },
{ -10407, 10, -4 },
{ -147, 10, -2 },
{ -1243, 10, -3 },
{ -3961, 10, -4 },
{ -25156, 10, -4 },
{ -18254, 10, -4 },
{ -18504, 10, -4 },
{ -25407, 10, -4 },
{ -3433, 10, -3 },
{ -4053, 10, -3 },
{ -3433, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down
},
aid1 {
3,
4,
13
},
aid2 {
19,
1,
15
}
}
}
}
}
},
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 { 312, 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 2
},
{
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 '00000371E07A20000000000000000000000000000001600000002C00
00000000000058000000001E00000800000D6CC180040200030002008002204200008000002000
0000080008000802000200810004400004C000980003B090820E00000000000000000000000000
000000000000000000'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 "(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-1,2,3,5,7
,8a-hexahydroindolizin-8-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 "(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-1,2,3,5,7
,8a-hexahydroindolizin-8-ol"
},
{
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 "(6Z,8S,8aS)-8-methyl-6-[(2R
)-2-methylhexylidene]-1,2,3,5,7,8a-hexahydroindolizin-8-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 "(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-1,2,3,5,7
,8a-hexahydroindolizin-8-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 "(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-1,2,3,5,7
,8a-hexahydroindolizin-8-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 "(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]indolizidi
n-8-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/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-
17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3/b14-10-/t13-,15+,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OKTQTXDNHCOLHT-AJKPHIATSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "251.224914549"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H29NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "251.41"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC(C)C=C1CC(C2CCCN2C1)(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC[C@@H](C)/C=C\1/C[C@]([C@@H]2CCCN2C1)(C)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 { 235, 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 "251.224914549"
}
},
count {
heavy-atom 18,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}