PC-Compounds ::= {
{
id {
id cid 105104
},
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
},
element {
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,
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,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
5,
15,
19,
6,
13,
14,
8,
18,
19,
7,
9,
11,
7,
8,
27,
28,
29,
10,
30,
10,
31,
32,
33,
34,
12,
35,
36,
15,
37,
38,
16,
39,
40,
17,
41,
42,
43,
44,
17,
45,
46,
47,
48,
49,
50,
51,
20,
21,
52,
53,
22,
23,
24,
54,
25,
55,
26,
56,
26,
57,
58
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 9,
bottom 7,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 7,
bottom 8,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 10,
bottom 6,
below 30,
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,
55,
56,
57,
58
},
conformers {
{
x {
{ 90878, 10, -4 },
{ 55, 10, -1 },
{ 65, 10, -1 },
{ 55, 10, -1 },
{ 85, 10, -1 },
{ 7, 10, 0 },
{ 8, 10, 0 },
{ 65, 10, -1 },
{ 8, 10, 0 },
{ 7, 10, 0 },
{ 90878, 10, -4 },
{ 100388, 10, -4 },
{ 55055, 10, -4 },
{ 69067, 10, -4 },
{ 100388, 10, -4 },
{ 52976, 10, -4 },
{ 61636, 10, -4 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 731, 10, -2 },
{ 78923, 10, -4 },
{ 85826, 10, -4 },
{ 619, 10, -2 },
{ 85826, 10, -4 },
{ 78923, 10, -4 },
{ 71077, 10, -4 },
{ 64174, 10, -4 },
{ 934, 10, -2 },
{ 85508, 10, -4 },
{ 106554, 10, -4 },
{ 101677, 10, -4 },
{ 55055, 10, -4 },
{ 48889, 10, -4 },
{ 72712, 10, -4 },
{ 74437, 10, -4 },
{ 101677, 10, -4 },
{ 106554, 10, -4 },
{ 47079, 10, -4 },
{ 50454, 10, -4 },
{ 57992, 10, -4 },
{ 66243, 10, -4 },
{ 44631, 10, -4 },
{ 469, 10, -2 },
{ 55369, 10, -4 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ 219, 10, -2 },
{ 462, 10, -2 },
{ 138, 10, -2 },
{ 381, 10, -2 },
{ 219, 10, -2 }
},
y {
{ -8837, 10, -4 },
{ 16574, 10, -4 },
{ -18067, 10, -4 },
{ -747, 10, -4 },
{ -747, 10, -4 },
{ -9407, 10, -4 },
{ -9407, 10, -4 },
{ -747, 10, -4 },
{ 7913, 10, -4 },
{ 7913, 10, -4 },
{ 7343, 10, -4 },
{ 4253, 10, -4 },
{ -19113, 10, -4 },
{ -27203, 10, -4 },
{ -5747, 10, -4 },
{ -28894, 10, -4 },
{ -33894, 10, -4 },
{ -9407, 10, -4 },
{ 7913, 10, -4 },
{ 7913, 10, -4 },
{ 16574, 10, -4 },
{ 16574, 10, -4 },
{ 25234, 10, -4 },
{ 25234, 10, -4 },
{ 33894, 10, -4 },
{ 33894, 10, -4 },
{ -14776, 10, -4 },
{ -15513, 10, -4 },
{ -11528, 10, -4 },
{ -6116, 10, -4 },
{ 10034, 10, -4 },
{ 14019, 10, -4 },
{ 14019, 10, -4 },
{ 10034, 10, -4 },
{ 13007, 10, -4 },
{ 10443, 10, -4 },
{ 3605, 10, -4 },
{ 10318, 10, -4 },
{ -12913, 10, -4 },
{ -18465, 10, -4 },
{ -32219, 10, -4 },
{ -24103, 10, -4 },
{ -11811, 10, -4 },
{ -5099, 10, -4 },
{ -26978, 10, -4 },
{ -34558, 10, -4 },
{ -3891, 10, -3 },
{ -38043, 10, -4 },
{ -6307, 10, -4 },
{ -14776, 10, -4 },
{ -12507, 10, -4 },
{ 5793, 10, -4 },
{ 1808, 10, -4 },
{ 11204, 10, -4 },
{ 25234, 10, -4 },
{ 25234, 10, -4 },
{ 39264, 10, -4 },
{ 39264, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
8,
21,
21,
22,
23,
24,
25
},
aid2 {
1,
3,
4,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 485, 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 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 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 '00000371F07B30000000000000000000000000000001624000003060
00000000000000010000001E00000000000C6CE198063200830004008802215210000200002000
00088801080088086032809511962000268600888807B8D8A38E00000000000000001080008400
000040000000000000'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 "N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspi
ro[4.5]decan-8-yl]acetamide"
},
{
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 "N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxasp
iro[4.5]decan-8-yl]acetamide"
},
{
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 "N-methyl-2-phenyl-N-[(5R,7S,8<
I>S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide"
},
{
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 "N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspi
ro[4.5]decan-8-yl]acetamide"
},
{
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 "N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspi
ro[4.5]decan-8-yl]ethanamide"
},
{
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 "N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidino-1-oxaspiro[4
.5]decan-8-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-1
2-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t1
9-,20-,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 "PGZRDDYTKFZSFR-ONTIZHBOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 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 "356.246378268"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H32N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "356.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC=CC=C4"
},
{
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 { 328, 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 "356.246378268"
}
},
count {
heavy-atom 26,
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
}
}
}