PC-Compounds ::= {
{
id {
id cid 441278
},
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
},
element {
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
16,
42,
5,
9,
13,
4,
6,
8,
11,
5,
12,
22,
7,
23,
9,
24,
25,
10,
26,
27,
10,
14,
28,
29,
15,
30,
31,
32,
33,
34,
35,
18,
36,
37,
16,
38,
17,
39,
17,
40,
19,
41,
20,
21,
43,
44,
45,
46,
47,
48
},
order {
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 6,
bottom 8,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 12,
bottom 5,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 4,
bottom 7,
below 23,
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
},
conformers {
{
x {
{ 77336, 10, -4 },
{ 3767, 10, -3 },
{ 54574, 10, -4 },
{ 59352, 10, -4 },
{ 51986, 10, -4 },
{ 41857, 10, -4 },
{ 72318, 10, -4 },
{ 66784, 10, -4 },
{ 34086, 10, -4 },
{ 75075, 10, -4 },
{ 57162, 10, -4 },
{ 64352, 10, -4 },
{ 32223, 10, -4 },
{ 67351, 10, -4 },
{ 84506, 10, -4 },
{ 76677, 10, -4 },
{ 85313, 10, -4 },
{ 22237, 10, -4 },
{ 1679, 10, -3 },
{ 6804, 10, -4 },
{ 2133, 10, -3 },
{ 54178, 10, -4 },
{ 49786, 10, -4 },
{ 45703, 10, -4 },
{ 37448, 10, -4 },
{ 72369, 10, -4 },
{ 78462, 10, -4 },
{ 30709, 10, -4 },
{ 28562, 10, -4 },
{ 63151, 10, -4 },
{ 58767, 10, -4 },
{ 51174, 10, -4 },
{ 58983, 10, -4 },
{ 67452, 10, -4 },
{ 69721, 10, -4 },
{ 30828, 10, -4 },
{ 3793, 10, -3 },
{ 62171, 10, -4 },
{ 89606, 10, -4 },
{ 90896, 10, -4 },
{ 19422, 10, -4 },
{ 82898, 10, -4 },
{ 7129, 10, -4 },
{ 613, 10, -4 },
{ 648, 10, -3 },
{ 15806, 10, -4 },
{ 24145, 10, -4 },
{ 26855, 10, -4 }
},
y {
{ -31889, 10, -4 },
{ 9468, 10, -4 },
{ 1785, 10, -4 },
{ 21271, 10, -4 },
{ 11445, 10, -4 },
{ -6161, 10, -4 },
{ 8333, 10, -4 },
{ -6871, 10, -4 },
{ 132, 10, -4 },
{ -1279, 10, -4 },
{ -7874, 10, -4 },
{ 29931, 10, -4 },
{ 17855, 10, -4 },
{ -17272, 10, -4 },
{ -5701, 10, -4 },
{ -2191, 10, -3 },
{ -16086, 10, -4 },
{ 17331, 10, -4 },
{ 25718, 10, -4 },
{ 25195, 10, -4 },
{ 34628, 10, -4 },
{ 24686, 10, -4 },
{ 19655, 10, -4 },
{ -11024, 10, -4 },
{ -1052, 10, -3 },
{ 14533, 10, -4 },
{ 9171, 10, -4 },
{ -5068, 10, -4 },
{ 2947, 10, -4 },
{ -6269, 10, -4 },
{ -13863, 10, -4 },
{ -9479, 10, -4 },
{ 33031, 10, -4 },
{ 353, 10, -2 },
{ 26831, 10, -4 },
{ 23896, 10, -4 },
{ 20277, 10, -4 },
{ -2068, 10, -3 },
{ -2174, 10, -4 },
{ -18782, 10, -4 },
{ 11807, 10, -4 },
{ -34628, 10, -4 },
{ 19003, 10, -4 },
{ 2487, 10, -3 },
{ 31386, 10, -4 },
{ 37443, 10, -4 },
{ 40152, 10, -4 },
{ 31813, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
5,
8,
8,
10,
14,
15,
16
},
aid2 {
11,
12,
23,
10,
14,
15,
16,
17,
17
}
}
}
}
}
},
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 { 414, 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 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 '00000371E07A20000000000000000000000000000000000000003C60
80000000160000C10000001E00000800000F2CC198043206830002008002204200008200002020
000888000E088808262282911384700024C01188980790C0F00FA000010000100000D000068000
240000000000000000'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 "(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatr
icyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-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 "(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatr
icyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-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 "(1R,9R,13R)-1,13-dimethyl-10-(3-methy
lbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-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 "(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatr
icyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-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 "(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatr
icyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-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 "(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatr
icyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-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/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-1
5-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VOKSWYLNZZRQPF-GDIGMMSISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "285.209264485"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H27NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "285.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)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@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)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 "285.209264485"
}
},
count {
heavy-atom 21,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}