PC-Compounds ::= {
{
id {
id cid 72200413
},
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
},
element {
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,
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
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24
},
aid2 {
12,
47,
25,
55,
5,
6,
9,
26,
7,
8,
11,
27,
7,
28,
29,
8,
30,
31,
32,
33,
34,
35,
10,
36,
37,
12,
13,
38,
14,
39,
40,
15,
41,
42,
43,
44,
16,
17,
18,
19,
20,
45,
21,
46,
23,
48,
24,
49,
22,
50,
22,
51,
52,
25,
53,
25,
54
},
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 12,
bottom 13,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 15,
bottom 10,
below 41,
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
},
conformers {
{
x {
{ 681, 10, -2 },
{ 231, 10, -2 },
{ 831, 10, -2 },
{ 831, 10, -2 },
{ 7444, 10, -3 },
{ 9176, 10, -3 },
{ 7444, 10, -3 },
{ 9176, 10, -3 },
{ 781, 10, -2 },
{ 681, 10, -2 },
{ 831, 10, -2 },
{ 631, 10, -2 },
{ 631, 10, -2 },
{ 9176, 10, -3 },
{ 531, 10, -2 },
{ 9176, 10, -3 },
{ 100421, 10, -4 },
{ 481, 10, -2 },
{ 481, 10, -2 },
{ 100421, 10, -4 },
{ 109081, 10, -4 },
{ 109081, 10, -4 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 331, 10, -2 },
{ 862, 10, -2 },
{ 88469, 10, -4 },
{ 68334, 10, -4 },
{ 72319, 10, -4 },
{ 93881, 10, -4 },
{ 97866, 10, -4 },
{ 72319, 10, -4 },
{ 68334, 10, -4 },
{ 97866, 10, -4 },
{ 93881, 10, -4 },
{ 77023, 10, -4 },
{ 83926, 10, -4 },
{ 712, 10, -2 },
{ 8098, 10, -3 },
{ 76994, 10, -4 },
{ 693, 10, -2 },
{ 68469, 10, -4 },
{ 6, 10, 0 },
{ 57731, 10, -4 },
{ 86391, 10, -4 },
{ 100421, 10, -4 },
{ 65, 10, -1 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ 100421, 10, -4 },
{ 11445, 10, -3 },
{ 11445, 10, -3 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 }
},
y {
{ -35306, 10, -4 },
{ -26645, 10, -4 },
{ -9325, 10, -4 },
{ 10675, 10, -4 },
{ -4325, 10, -4 },
{ -4325, 10, -4 },
{ 5675, 10, -4 },
{ 5675, 10, -4 },
{ -17985, 10, -4 },
{ -17985, 10, -4 },
{ 20675, 10, -4 },
{ -26645, 10, -4 },
{ -9325, 10, -4 },
{ 25675, 10, -4 },
{ -26645, 10, -4 },
{ 35675, 10, -4 },
{ 20675, 10, -4 },
{ -35306, 10, -4 },
{ -17985, 10, -4 },
{ 40675, 10, -4 },
{ 25675, 10, -4 },
{ 35675, 10, -4 },
{ -35306, 10, -4 },
{ -17985, 10, -4 },
{ -26645, 10, -4 },
{ -14694, 10, -4 },
{ 13775, 10, -4 },
{ -3248, 10, -4 },
{ -10151, 10, -4 },
{ -10151, 10, -4 },
{ -3248, 10, -4 },
{ 11501, 10, -4 },
{ 4598, 10, -4 },
{ 4598, 10, -4 },
{ 11501, 10, -4 },
{ -24091, 10, -4 },
{ -20106, 10, -4 },
{ -12616, 10, -4 },
{ 26501, 10, -4 },
{ 19598, 10, -4 },
{ -26645, 10, -4 },
{ -6225, 10, -4 },
{ -3956, 10, -4 },
{ -12425, 10, -4 },
{ 38775, 10, -4 },
{ 14475, 10, -4 },
{ -40675, 10, -4 },
{ -40675, 10, -4 },
{ -12616, 10, -4 },
{ 46875, 10, -4 },
{ 22575, 10, -4 },
{ 38775, 10, -4 },
{ -40675, 10, -4 },
{ -12616, 10, -4 },
{ -32015, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
12,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
23,
24
},
aid2 {
13,
1,
16,
17,
18,
19,
20,
21,
23,
24,
22,
22,
25,
25
}
}
}
}
}
},
charge 1,
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 { 366, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 6
},
{
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 '00000371E07A30000000000000000000000000000000000000003C60
80000000000000014000001E00100800000D14E19806320683C002008002204200000200002020
000888800E088808362282911284700026D01188980790E0E40E20000000000000004000000000
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-benzylpiperidin-1-ium-1-yl)-1-hydroxy-2-me
thyl-propyl]phenol"
},
{
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 "4-[(1R,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperi
din-1-iumyl]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-ium-1-yl)-
1-hydroxy-2-methylpropyl]phenol"
},
{
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-ium-1-yl)-1-hydroxy-2-me
thylpropyl]phenol"
},
{
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 "4-[(1R,2S)-2-methyl-1-oxidanyl-3-[4-(phenylmethyl)piperidi
n-1-ium-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-benzylpiperidin-1-ium-1-yl)-1-hydroxy-2-me
thyl-propyl]phenol"
},
{
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/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/h2-10,17,19,22,24-25H,11-16H2,1H3/p+1/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 "WVZSEUPGUDIELE-HTAPYJJXSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.227654200"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H30NO2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C[NH+]1CCC(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 "C[C@@H](C[NH+]1CCC(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 { 449, 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 "340.227654200"
}
},
count {
heavy-atom 25,
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 1,
tautomers -1
}
}
}