PC-Compounds ::= {
{
id {
id cid 57391716
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
7,
40,
17,
49,
5,
11,
13,
6,
7,
8,
12,
6,
9,
26,
27,
28,
11,
29,
10,
30,
31,
10,
32,
33,
34,
35,
36,
37,
14,
15,
16,
38,
39,
17,
41,
18,
42,
19,
43,
44,
20,
20,
45,
21,
22,
46,
23,
47,
24,
48,
25,
50,
25,
51,
52
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 6,
top 8,
bottom 7,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 9,
bottom 6,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 4,
bottom 11,
below 29,
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,
49,
50,
51,
52
},
conformers {
{
x {
{ 53741, 10, -4 },
{ 20631, 10, -4 },
{ 57405, 10, -4 },
{ 40501, 10, -4 },
{ 43089, 10, -4 },
{ 35723, 10, -4 },
{ 53217, 10, -4 },
{ 2829, 10, -3 },
{ 22756, 10, -4 },
{ 2, 10, 0 },
{ 60989, 10, -4 },
{ 3963, 10, -3 },
{ 62852, 10, -4 },
{ 30566, 10, -4 },
{ 47821, 10, -4 },
{ 72838, 10, -4 },
{ 29695, 10, -4 },
{ 46949, 10, -4 },
{ 78284, 10, -4 },
{ 37887, 10, -4 },
{ 88271, 10, -4 },
{ 73744, 10, -4 },
{ 93717, 10, -4 },
{ 79191, 10, -4 },
{ 89177, 10, -4 },
{ 45289, 10, -4 },
{ 38901, 10, -4 },
{ 29591, 10, -4 },
{ 58881, 10, -4 },
{ 24232, 10, -4 },
{ 32457, 10, -4 },
{ 22706, 10, -4 },
{ 16613, 10, -4 },
{ 14252, 10, -4 },
{ 17089, 10, -4 },
{ 64366, 10, -4 },
{ 66513, 10, -4 },
{ 64246, 10, -4 },
{ 57144, 10, -4 },
{ 59265, 10, -4 },
{ 25487, 10, -4 },
{ 5344, 10, -3 },
{ 71443, 10, -4 },
{ 78545, 10, -4 },
{ 52028, 10, -4 },
{ 37346, 10, -4 },
{ 91085, 10, -4 },
{ 67553, 10, -4 },
{ 20091, 10, -4 },
{ 99908, 10, -4 },
{ 76376, 10, -4 },
{ 92554, 10, -4 }
},
y {
{ -21271, 10, -4 },
{ -31715, 10, -4 },
{ 4344, 10, -4 },
{ -3338, 10, -4 },
{ 6321, 10, -4 },
{ 16147, 10, -4 },
{ -11285, 10, -4 },
{ -11995, 10, -4 },
{ 321, 10, -3 },
{ -6403, 10, -4 },
{ -4992, 10, -4 },
{ -133, 10, -2 },
{ 12731, 10, -4 },
{ -17526, 10, -4 },
{ -19036, 10, -4 },
{ 12208, 10, -4 },
{ -27488, 10, -4 },
{ -28998, 10, -4 },
{ 20594, 10, -4 },
{ -33224, 10, -4 },
{ 20071, 10, -4 },
{ 29504, 10, -4 },
{ 28458, 10, -4 },
{ 37891, 10, -4 },
{ 37368, 10, -4 },
{ 14531, 10, -4 },
{ 21471, 10, -4 },
{ 17067, 10, -4 },
{ -13806, 10, -4 },
{ -16682, 10, -4 },
{ -16586, 10, -4 },
{ 9409, 10, -4 },
{ 4047, 10, -4 },
{ -408, 10, -3 },
{ -11877, 10, -4 },
{ -10191, 10, -4 },
{ -2177, 10, -4 },
{ 18772, 10, -4 },
{ 15154, 10, -4 },
{ -24086, 10, -4 },
{ -1397, 10, -3 },
{ -16416, 10, -4 },
{ 6167, 10, -4 },
{ 9785, 10, -4 },
{ -32554, 10, -4 },
{ -39401, 10, -4 },
{ 14547, 10, -4 },
{ 29829, 10, -4 },
{ -37891, 10, -4 },
{ 28133, 10, -4 },
{ 43415, 10, -4 },
{ 42568, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
7,
12,
12,
14,
15,
17,
18,
19,
19,
21,
22,
23,
24
},
aid2 {
12,
26,
1,
14,
15,
17,
18,
20,
20,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 436, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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
C1000000160000014000001E00000800000E3CE198063006830002008002204200000200002020
000888000E08880A362282911384700024C011989807B0E0F40F80000100000000000000028000
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 "(1S,4S,5R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicy
clo[3.3.1]nonan-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 "(1S,4S,5R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicy
clo[3.3.1]nonan-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 "(1S,4S,5R)-5-(3-hydroxyphenyl)-2-(2-p
henylethyl)-2-azabicyclo[3.3.1]nonan-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 "(1S,4S,5R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicy
clo[3.3.1]nonan-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 "(1S,4S,5R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicy
clo[3.3.1]nonan-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 "(1S,4S,5R)-5-(3-hydroxyphenyl)-2-phenethyl-2-azabicyclo[3.
3.1]nonan-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/C22H27NO2/c24-20-10-4-8-18(14-20)22-12-5-9-19(15-
22)23(16-21(22)25)13-11-17-6-2-1-3-7-17/h1-4,6-8,10,14,19,21,24-25H,5,9,11-13,
15-16H2/t19-,21+,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RYGOAYGVHBVXQE-KSEOMHKRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "337.204179104"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H27NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "337.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2CC(C1)(C(CN2CCC3=CC=CC=C3)O)C4=CC(=CC=C4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@H]2C[C@@](C1)([C@@H](CN2CCC3=CC=CC=C3)O)C4=CC(=CC=C4
)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 { 437, 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 "337.204179104"
}
},
count {
heavy-atom 25,
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
}
}
}