PC-Compounds ::= {
{
id {
id cid 54452622
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
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,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24
},
aid2 {
12,
46,
25,
54,
7,
8,
9,
5,
6,
10,
26,
7,
27,
28,
8,
29,
30,
31,
32,
33,
34,
11,
35,
36,
13,
37,
38,
12,
14,
39,
15,
40,
16,
17,
41,
42,
43,
18,
19,
20,
44,
21,
45,
23,
47,
24,
48,
22,
49,
22,
50,
51,
25,
52,
25,
53
},
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 14,
bottom 12,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 15,
bottom 11,
below 40,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 68671, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 2, 10, 0 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ -595, 10, -3 },
{ -5095, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ 905, 10, -3 },
{ 2405, 10, -3 },
{ 405, 10, -3 },
{ 1905, 10, -3 },
{ 405, 10, -3 },
{ 2405, 10, -3 },
{ -595, 10, -3 },
{ -1095, 10, -3 },
{ 3405, 10, -3 },
{ -1095, 10, -3 },
{ -2095, 10, -3 },
{ 3905, 10, -3 },
{ 3905, 10, -3 },
{ -2595, 10, -3 },
{ -2595, 10, -3 },
{ 4905, 10, -3 },
{ 4905, 10, -3 },
{ 5405, 10, -3 },
{ -3595, 10, -3 },
{ -3595, 10, -3 },
{ -4095, 10, -3 },
{ 1595, 10, -3 },
{ 3224, 10, -4 },
{ 10127, 10, -4 },
{ 288, 10, -2 },
{ 288, 10, -2 },
{ -699, 10, -4 },
{ -699, 10, -4 },
{ 24876, 10, -4 },
{ 17973, 10, -4 },
{ 9876, 10, -4 },
{ 2973, 10, -4 },
{ 18224, 10, -4 },
{ 25127, 10, -4 },
{ -1215, 10, -3 },
{ -475, 10, -3 },
{ -16319, 10, -4 },
{ -1405, 10, -3 },
{ -5581, 10, -4 },
{ 3595, 10, -3 },
{ 3595, 10, -3 },
{ 25, 10, -3 },
{ -2285, 10, -3 },
{ -2285, 10, -3 },
{ 5215, 10, -3 },
{ 5215, 10, -3 },
{ 6025, 10, -3 },
{ -3905, 10, -3 },
{ -3905, 10, -3 },
{ -5405, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
13,
15,
15,
16,
17,
18,
19,
20,
21,
23,
24
},
aid2 {
14,
1,
16,
17,
18,
19,
20,
21,
23,
24,
22,
22,
25,
25
}
}
}
}
}
},
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 { 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 3
},
{
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 2
},
{
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
80000000000000014000001E00000800000D14E198063206830002008002204200000200002020
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,2R)-3-(4-benzyl-1-piperidyl)-1-hydroxy-2-methyl-pro
pyl]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,2R)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperi
dinyl]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,2R)-3-(4-benzylpiperidin-1-yl)-1-hydr
oxy-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,2R)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpr
opyl]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,2R)-2-methyl-1-oxidanyl-3-[4-(phenylmethyl)piperidi
n-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,2R)-3-(4-benzylpiperidino)-1-hydroxy-2-methyl-propy
l]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/t17-,22
-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WVZSEUPGUDIELE-VGOFRKELSA-N"
},
{
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 "339.219829168"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H29NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "339.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(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 "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 { 437, 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 "339.219829168"
}
},
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
}
}
}