PC-Compounds ::= {
{
id {
id cid 9954017
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
element {
o,
o,
o,
n,
n,
c,
c,
c,
c,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31
},
aid2 {
14,
15,
18,
19,
22,
6,
7,
10,
16,
17,
22,
8,
11,
32,
9,
12,
33,
9,
34,
35,
36,
37,
13,
38,
39,
40,
41,
42,
43,
44,
45,
14,
46,
47,
48,
49,
20,
21,
18,
50,
51,
19,
52,
53,
54,
55,
56,
57,
25,
58,
26,
59,
24,
25,
26,
27,
28,
29,
60,
61,
30,
31,
30,
62,
31,
63,
64,
65
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 8,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 9,
bottom 12,
below 33,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71391, 10, -4 },
{ 55211, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 63301, 10, -4 },
{ 80902, 10, -4 },
{ 457, 10, -2 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 72361, 10, -4 },
{ 54241, 10, -4 },
{ 74366, 10, -4 },
{ 67653, 10, -4 },
{ 58949, 10, -4 },
{ 52237, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 78986, 10, -4 },
{ 86799, 10, -4 },
{ 82818, 10, -4 },
{ 43785, 10, -4 },
{ 39804, 10, -4 },
{ 47616, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 }
},
y {
{ 22306, 10, -4 },
{ -62694, 10, -4 },
{ -52694, 10, -4 },
{ 52306, 10, -4 },
{ -52694, 10, -4 },
{ 58184, 10, -4 },
{ 58184, 10, -4 },
{ 67694, 10, -4 },
{ 67694, 10, -4 },
{ 42306, 10, -4 },
{ 55094, 10, -4 },
{ 55094, 10, -4 },
{ 37306, 10, -4 },
{ 27306, 10, -4 },
{ 12306, 10, -4 },
{ -62694, 10, -4 },
{ -47694, 10, -4 },
{ -67694, 10, -4 },
{ -52694, 10, -4 },
{ 7306, 10, -4 },
{ 7306, 10, -4 },
{ -47694, 10, -4 },
{ -7694, 10, -4 },
{ -37694, 10, -4 },
{ -2694, 10, -4 },
{ -2694, 10, -4 },
{ -17694, 10, -4 },
{ -32694, 10, -4 },
{ -32694, 10, -4 },
{ -22694, 10, -4 },
{ -22694, 10, -4 },
{ 5206, 10, -3 },
{ 5206, 10, -3 },
{ 68983, 10, -4 },
{ 7386, 10, -3 },
{ 7386, 10, -3 },
{ 68983, 10, -4 },
{ 3648, 10, -3 },
{ 43382, 10, -4 },
{ 49197, 10, -4 },
{ 53178, 10, -4 },
{ 6099, 10, -3 },
{ 6099, 10, -3 },
{ 53178, 10, -4 },
{ 49197, 10, -4 },
{ 43132, 10, -4 },
{ 36229, 10, -4 },
{ 2148, 10, -3 },
{ 28382, 10, -4 },
{ -6852, 10, -3 },
{ -61618, 10, -4 },
{ -42945, 10, -4 },
{ -42945, 10, -4 },
{ -72444, 10, -4 },
{ -72444, 10, -4 },
{ -46868, 10, -4 },
{ -53771, 10, -4 },
{ 10406, 10, -4 },
{ 10406, 10, -4 },
{ -5794, 10, -4 },
{ -5794, 10, -4 },
{ -35794, 10, -4 },
{ -35794, 10, -4 },
{ -19594, 10, -4 },
{ -19594, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
15,
15,
20,
21,
23,
23,
24,
24,
27,
27,
28,
29
},
aid2 {
11,
12,
20,
21,
25,
26,
25,
26,
28,
29,
30,
31,
30,
31
}
}
}
}
}
},
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 { 539, 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 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 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 7
},
{
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 '00000371F07B30000000000000000000000000000001600000003C60
80000000000000014000001E00000000000C2CE198063206830004008802215210008208002420
000888010E0CC80E263284B51B873928E6C61198A98798C8F08EE000000000000000C000000000
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 "[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phen
yl]phenyl]-morpholino-methanone"
},
{
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 "[4-[4-[3-[(2R,5R)-2,5-dimethyl-1-pyrrolidinyl]propoxy]phen
yl]phenyl]-(4-morpholinyl)methanone"
},
{
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 "[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-y
l]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone"
},
{
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 "[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phen
yl]phenyl]-morpholin-4-ylmethanone"
},
{
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 "[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phen
yl]phenyl]-morpholin-4-yl-methanone"
},
{
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 "[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidino]propoxy]phenyl]p
henyl]-morpholino-methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H34N2O3/c1-20-4-5-21(2)28(20)14-3-17-31-25-12-
10-23(11-13-25)22-6-8-24(9-7-22)26(29)27-15-18-30-19-16-27/h6-13,20-21H,3-5,14
-19H2,1-2H3/t20-,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CFUHKRLMDNFZED-NHCUHLMSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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 "422.25694295"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H34N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "422.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC(N1CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCOCC4)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]1CC[C@H](N1CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCO
CC4)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 { 42, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "422.25694295"
}
},
count {
heavy-atom 31,
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
}
}
}