PC-Compounds ::= {
{
id {
id cid 93365
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
7,
8,
3,
5,
6,
4,
23,
24,
9,
10,
25,
7,
26,
27,
8,
28,
29,
11,
30,
12,
31,
13,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
16,
17,
15,
20,
21,
22,
18,
19,
18,
43,
19,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 9,
bottom 10,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 11,
bottom 5,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 12,
below 31,
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,
53,
54,
55
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 73301, 10, -4 },
{ 53301, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 54641, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 73301, 10, -4 },
{ 79501, 10, -4 },
{ 73301, 10, -4 },
{ 53301, 10, -4 },
{ 47101, 10, -4 },
{ 53301, 10, -4 }
},
y {
{ -325, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -475, 10, -2 },
{ -175, 10, -2 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ 475, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ -23326, 10, -4 },
{ -16423, 10, -4 },
{ -13, 10, -2 },
{ -38326, 10, -4 },
{ -31423, 10, -4 },
{ -1275, 10, -3 },
{ -1275, 10, -3 },
{ -406, 10, -2 },
{ -256, 10, -2 },
{ -8326, 10, -4 },
{ -1423, 10, -4 },
{ 2869, 10, -4 },
{ 6, 10, -2 },
{ -7869, 10, -4 },
{ -475, 10, -2 },
{ -537, 10, -2 },
{ -475, 10, -2 },
{ -12131, 10, -4 },
{ -144, 10, -2 },
{ -22869, 10, -4 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ 256, 10, -2 },
{ 256, 10, -2 },
{ 475, 10, -2 },
{ 537, 10, -2 },
{ 475, 10, -2 },
{ 313, 10, -2 },
{ 375, 10, -2 },
{ 437, 10, -2 },
{ 437, 10, -2 },
{ 375, 10, -2 },
{ 313, 10, -2 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
7,
8,
13,
13,
15,
15,
16,
17
},
aid2 {
10,
11,
12,
16,
17,
18,
19,
18,
19
}
}
}
}
}
},
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 { 317, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 5
},
{
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 '00000371F07A20000000000000000000000000000000000000003C40
00000000000000010000001E00000000000F14E198063200830004008002204200000200002000
000888000800880A20228091108720002080009888071080C00FC0000000000000008000000000
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 "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dim
ethyl-morpholine"
},
{
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 "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dime
thylmorpholine"
},
{
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 "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-m
ethylpropyl]-2,6-dimethylmorpholine"
},
{
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 "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dime
thylmorpholine"
},
{
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 "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dim
ethyl-morpholine"
},
{
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 "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dim
ethyl-morpholine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-
7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RYAUSSKQMZRMAI-ALOPSCKCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 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 "303.256214676"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H33NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "303.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C"
},
{
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]1CN(C[C@@H](O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C"
},
{
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 { 125, 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 "303.256214676"
}
},
count {
heavy-atom 22,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}