PC-Compounds ::= {
{
id {
id cid 52947240
},
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,
7,
18,
19,
8,
9,
11,
7,
10,
27,
8,
28,
29,
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 8,
bottom 9,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 10,
bottom 7,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 8,
bottom 6,
below 28,
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 {
{ 71266, 10, -4 },
{ 60388, 10, -4 },
{ 35388, 10, -4 },
{ 45388, 10, -4 },
{ 65388, 10, -4 },
{ 45388, 10, -4 },
{ 50388, 10, -4 },
{ 60388, 10, -4 },
{ 60388, 10, -4 },
{ 50388, 10, -4 },
{ 71266, 10, -4 },
{ 80777, 10, -4 },
{ 29511, 10, -4 },
{ 29511, 10, -4 },
{ 80777, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 35388, 10, -4 },
{ 50388, 10, -4 },
{ 45388, 10, -4 },
{ 50388, 10, -4 },
{ 60388, 10, -4 },
{ 45388, 10, -4 },
{ 65388, 10, -4 },
{ 50388, 10, -4 },
{ 60388, 10, -4 },
{ 42288, 10, -4 },
{ 53488, 10, -4 },
{ 59312, 10, -4 },
{ 66214, 10, -4 },
{ 66214, 10, -4 },
{ 59312, 10, -4 },
{ 51465, 10, -4 },
{ 44562, 10, -4 },
{ 73788, 10, -4 },
{ 65897, 10, -4 },
{ 86943, 10, -4 },
{ 82066, 10, -4 },
{ 3488, 10, -3 },
{ 26989, 10, -4 },
{ 26989, 10, -4 },
{ 3488, 10, -3 },
{ 82066, 10, -4 },
{ 86943, 10, -4 },
{ 18711, 10, -4 },
{ 13834, 10, -4 },
{ 13834, 10, -4 },
{ 18711, 10, -4 },
{ 35388, 10, -4 },
{ 29188, 10, -4 },
{ 35388, 10, -4 },
{ 40639, 10, -4 },
{ 40639, 10, -4 },
{ 63488, 10, -4 },
{ 39188, 10, -4 },
{ 71588, 10, -4 },
{ 47288, 10, -4 },
{ 63488, 10, -4 }
},
y {
{ 17891, 10, -4 },
{ -0, 10, 0 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 34641, 10, -4 },
{ 34071, 10, -4 },
{ 30981, 10, -4 },
{ 34071, 10, -4 },
{ 17891, 10, -4 },
{ 20981, 10, -4 },
{ 30981, 10, -4 },
{ 20981, 10, -4 },
{ 866, 10, -3 },
{ 0, 10, 0 },
{ -866, 10, -3 },
{ -1732, 10, -3 },
{ -1732, 10, -3 },
{ -25981, 10, -4 },
{ -25981, 10, -4 },
{ -34641, 10, -4 },
{ -34641, 10, -4 },
{ 20611, 10, -4 },
{ 11951, 10, -4 },
{ 11215, 10, -4 },
{ 152, 10, -2 },
{ 36762, 10, -4 },
{ 40747, 10, -4 },
{ 40747, 10, -4 },
{ 36762, 10, -4 },
{ 39735, 10, -4 },
{ 37171, 10, -4 },
{ 30333, 10, -4 },
{ 37045, 10, -4 },
{ 37171, 10, -4 },
{ 39735, 10, -4 },
{ 12227, 10, -4 },
{ 14791, 10, -4 },
{ 14916, 10, -4 },
{ 21629, 10, -4 },
{ 37045, 10, -4 },
{ 30333, 10, -4 },
{ 21629, 10, -4 },
{ 14916, 10, -4 },
{ 1486, 10, -3 },
{ 866, 10, -3 },
{ 246, 10, -3 },
{ -4675, 10, -4 },
{ -12646, 10, -4 },
{ -11951, 10, -4 },
{ -25981, 10, -4 },
{ -25981, 10, -4 },
{ -4001, 10, -3 },
{ -4001, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
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 "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value sval "N-methyl-2-phenyl-N-[(5S,7S,8S)-8-pyrrolidin-1-yl-1-oxaspi
ro[4.5]decan-7-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-2-phenyl-N-[(5S,7S,8S)-8-(1-pyrrolidinyl)-1-oxasp
iro[4.5]decan-7-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-2-phenyl-N-[(5S,7S,8<
I>S)-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-2-phenyl-N-[(5S,7S,8S)-8-pyrrolidin-1-yl-1-oxaspi
ro[4.5]decan-7-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-2-phenyl-N-[(5S,7S,8S)-8-pyrrolidin-1-yl-1-oxaspi
ro[4.5]decan-7-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-methyl-2-phenyl-N-[(5S,7S,8S)-8-pyrrolidino-1-oxaspiro[4
.5]decan-7-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)20-17-2
2(11-7-15-26-22)12-10-19(20)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 "2021.05.07"
},
value sval "PGJPPWQHDNODBR-JAXLGGSGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.246378268"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H32N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CC2(CCCO2)CCC1N3CCCC3)C(=O)CC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN([C@H]1C[C@@]2(CCCO2)CC[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 "2021.05.07"
},
value fval { 328, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
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
}
}
}