PC-Compounds ::= {
{
id {
id cid 72201033
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
30,
30,
30,
31,
32,
32,
32,
32
},
aid2 {
16,
54,
29,
62,
4,
30,
5,
6,
68,
11,
12,
13,
9,
10,
14,
34,
11,
35,
36,
12,
37,
38,
39,
40,
41,
42,
15,
43,
44,
17,
45,
46,
16,
18,
47,
19,
48,
20,
21,
49,
50,
51,
22,
23,
24,
52,
25,
53,
27,
55,
28,
56,
26,
57,
26,
58,
59,
29,
60,
29,
61,
31,
63,
64,
33,
33,
65,
66,
67
},
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 13,
top 16,
bottom 18,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 19,
bottom 15,
below 48,
parity counterclockwise,
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
},
conformers {
{
x {
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 122711, 10, -4 },
{ 11405, 10, -3 },
{ 10539, 10, -3 },
{ 9673, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 131371, 10, -4 },
{ 140031, 10, -4 },
{ 157352, 10, -4 },
{ 148691, 10, -4 },
{ 48671, 10, -4 },
{ 50791, 10, -4 },
{ 54776, 10, -4 },
{ 43996, 10, -4 },
{ 36025, 10, -4 },
{ 36025, 10, -4 },
{ 43996, 10, -4 },
{ 2923, 10, -3 },
{ 25244, 10, -4 },
{ 20569, 10, -4 },
{ 16584, 10, -4 },
{ 59451, 10, -4 },
{ 63437, 10, -4 },
{ 28059, 10, -4 },
{ 1403, 10, -3 },
{ 2825, 10, -3 },
{ 3672, 10, -3 },
{ 3445, 10, -3 },
{ 43301, 10, -4 },
{ 7136, 10, -3 },
{ 5369, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 43301, 10, -4 },
{ 7136, 10, -3 },
{ 57331, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 135356, 10, -4 },
{ 127386, 10, -4 },
{ 154252, 10, -4 },
{ 162721, 10, -4 },
{ 160452, 10, -4 },
{ 9136, 10, -3 }
},
y {
{ 481, 10, -2 },
{ 31, 10, -2 },
{ 5996, 10, -3 },
{ 6496, 10, -3 },
{ 5996, 10, -3 },
{ 6496, 10, -3 },
{ 631, 10, -2 },
{ 731, 10, -2 },
{ 631, 10, -2 },
{ 781, 10, -2 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 581, 10, -2 },
{ 781, 10, -2 },
{ 481, 10, -2 },
{ 431, 10, -2 },
{ 881, 10, -2 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 931, 10, -2 },
{ 931, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 1031, 10, -2 },
{ 1031, 10, -2 },
{ 1081, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 6496, 10, -3 },
{ 5996, 10, -3 },
{ 4996, 10, -3 },
{ 5496, 10, -3 },
{ 793, 10, -2 },
{ 57274, 10, -4 },
{ 64177, 10, -4 },
{ 8285, 10, -3 },
{ 8285, 10, -3 },
{ 5335, 10, -3 },
{ 5335, 10, -3 },
{ 78926, 10, -4 },
{ 72023, 10, -4 },
{ 63926, 10, -4 },
{ 57023, 10, -4 },
{ 72274, 10, -4 },
{ 79177, 10, -4 },
{ 512, 10, -2 },
{ 493, 10, -2 },
{ 37731, 10, -4 },
{ 4, 10, 0 },
{ 48469, 10, -4 },
{ 9, 10, 0 },
{ 9, 10, 0 },
{ 543, 10, -2 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 1062, 10, -2 },
{ 1062, 10, -2 },
{ 1143, 10, -2 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 69709, 10, -4 },
{ 69709, 10, -4 },
{ 44591, 10, -4 },
{ 4686, 10, -3 },
{ 55329, 10, -4 },
{ 6186, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
17,
17,
19,
19,
20,
21,
22,
23,
24,
25,
27,
28
},
aid2 {
18,
1,
20,
21,
22,
23,
24,
25,
27,
28,
26,
26,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 463, 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 "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
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 "2021.05.07"
},
value binary '00000371F07A38000000000000000000000000000000000000003C60
80000000000000014000001E00000C00000D14E19806320683000200C012204200000200002020
000888000E088808362282911284700026C01188980790E0E40E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(1R,2S)-3-(4-benzyl-1-piperidyl)-1-hydroxy-2-methyl-pro
pyl]phenol;1-hydroperoxyperoxybut-2-yne"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-hydroperoxydioxy-2-butyne;4-[(1R,2S)-1-hydroxy-2-methyl-
3-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydr
oxy-2-methylpropyl]phenol;1-hydroperoxyperoxybut-2-yne"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpr
opyl]phenol;1-hydroperoxyperoxybut-2-yne"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-(dioxidanylperoxy)but-2-yne;4-[(1R,2S)-2-methyl-1-oxidan
yl-3-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(1R,2S)-3-(4-benzylpiperidino)-1-hydroxy-2-methyl-propy
l]phenol;1-hydroperoxyperoxybut-2-yne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H29NO2.C4H6O4/c1-17(22(25)20-7-9-21(24)10-8-20
)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18;1-2-3-4-6-8-7-5/h2-10,17,19,22,24-
25H,11-16H2,1H3;5H,4H2,1H3/t17-,22+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IQFCBZIHCAHSMK-OTCZLQCGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.24643784"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H35NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC#CCOOOO.CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC#CCOOOO.C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=
C3)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 916, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.24643784"
}
},
count {
heavy-atom 33,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}