PC-Compounds ::= {
{
id {
id cid 219101
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23
},
aid2 {
5,
38,
12,
41,
24,
49,
8,
9,
10,
6,
7,
11,
8,
25,
26,
9,
27,
28,
29,
30,
31,
32,
12,
13,
33,
15,
16,
14,
34,
35,
36,
37,
19,
20,
17,
39,
18,
40,
21,
42,
21,
43,
22,
44,
23,
45,
46,
24,
47,
24,
48
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 13,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 14,
bottom 10,
below 34,
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
},
conformers {
{
x {
{ 3769, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4769, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5769, 10, -3 },
{ 4769, 10, -3 },
{ 6269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 5769, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 4825, 10, -3 },
{ 5672, 10, -3 },
{ 5445, 10, -3 },
{ 3149, 10, -3 },
{ 3649, 10, -3 },
{ 6079, 10, -3 },
{ 2, 10, 0 },
{ 4459, 10, -3 },
{ 6889, 10, -3 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 6079, 10, -3 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 3472, 10, -3 },
{ -394, 10, -3 },
{ -4894, 10, -3 },
{ 606, 10, -3 },
{ 2606, 10, -3 },
{ 2106, 10, -3 },
{ 2106, 10, -3 },
{ 1106, 10, -3 },
{ 1106, 10, -3 },
{ -394, 10, -3 },
{ 3472, 10, -3 },
{ -894, 10, -3 },
{ -894, 10, -3 },
{ -1894, 10, -3 },
{ 4338, 10, -3 },
{ 3472, 10, -3 },
{ 5204, 10, -3 },
{ 4338, 10, -3 },
{ -2394, 10, -3 },
{ -2394, 10, -3 },
{ 5204, 10, -3 },
{ -3394, 10, -3 },
{ -3394, 10, -3 },
{ -3894, 10, -3 },
{ 19983, 10, -4 },
{ 26886, 10, -4 },
{ 26886, 10, -4 },
{ 19983, 10, -4 },
{ 5234, 10, -4 },
{ 12136, 10, -4 },
{ 12136, 10, -4 },
{ 5234, 10, -4 },
{ -84, 10, -3 },
{ -274, 10, -3 },
{ -1431, 10, -3 },
{ -1204, 10, -3 },
{ -3571, 10, -4 },
{ 3472, 10, -3 },
{ 4338, 10, -3 },
{ 2935, 10, -3 },
{ -704, 10, -3 },
{ 5741, 10, -3 },
{ 4338, 10, -3 },
{ -2084, 10, -3 },
{ -2084, 10, -3 },
{ 5741, 10, -3 },
{ -3704, 10, -3 },
{ -3704, 10, -3 },
{ -5204, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
11,
12,
14,
14,
15,
16,
17,
18,
19,
20,
22,
23
},
aid2 {
13,
15,
16,
2,
19,
20,
17,
18,
21,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 38, 10, 1 }
},
{
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 4
},
{
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 3
},
{
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 '00000371E07A30000000000000000000000000000000000000003C60
80000000000000014000001E00000800000C7CE198063206830002008002204200000200002020
000888000E08880A362282911384700026C01198980790E0E40EA0000000000000004000000000
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 "1-[(1S,2S)-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4
-phenyl-piperidin-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 "1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phe
nyl-4-piperidinol"
},
{
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 "1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)prop
an-2-yl]-4-phenylpiperidin-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 "1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phe
nylpiperidin-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 "1-[(1S,2S)-1-(4-hydroxyphenyl)-1-oxidanyl-propan-2-yl]-4-p
henyl-piperidin-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 "1-[(1S,2S)-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4
-phenyl-piperidin-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/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-
11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,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 "QEMSVZNTSXPFJA-HNAYVOBHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "327.18344366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H25NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "327.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=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]([C@H](C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=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 { 639, 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 "327.18344366"
}
},
count {
heavy-atom 24,
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
}
}
}