PC-Compounds ::= {
{
id {
id cid 61250101
},
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
},
element {
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20
},
aid2 {
11,
17,
10,
5,
10,
26,
9,
32,
33,
6,
8,
21,
7,
22,
23,
11,
24,
25,
27,
28,
29,
10,
12,
30,
13,
14,
15,
16,
31,
18,
34,
19,
35,
17,
36,
37,
20,
38,
20,
39,
40
},
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,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 6,
bottom 8,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 10,
bottom 12,
below 30,
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
},
conformers {
{
x {
{ 5192, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 681, 10, -2 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6501, 10, -3 },
{ 5501, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 3732, 10, -3 },
{ 5691, 10, -3 },
{ 6538, 10, -3 },
{ 6311, 10, -3 },
{ 3403, 10, -3 },
{ 73997, 10, -4 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 68655, 10, -4 },
{ 51366, 10, -4 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 3403, 10, -3 }
},
y {
{ 35684, 10, -4 },
{ -15194, 10, -4 },
{ -194, 10, -4 },
{ -10194, 10, -4 },
{ 4806, 10, -4 },
{ 14806, 10, -4 },
{ 19806, 10, -4 },
{ -194, 10, -4 },
{ -15194, 10, -4 },
{ -10194, 10, -4 },
{ 29806, 10, -4 },
{ -25194, 10, -4 },
{ 35684, 10, -4 },
{ -30194, 10, -4 },
{ -30194, 10, -4 },
{ 45194, 10, -4 },
{ 45194, 10, -4 },
{ -40194, 10, -4 },
{ -40194, 10, -4 },
{ -45194, 10, -4 },
{ -1394, 10, -4 },
{ 20632, 10, -4 },
{ 13729, 10, -4 },
{ 1398, 10, -3 },
{ 20882, 10, -4 },
{ 2906, 10, -4 },
{ -5564, 10, -4 },
{ -3294, 10, -4 },
{ 5175, 10, -4 },
{ -8994, 10, -4 },
{ 33768, 10, -4 },
{ -3994, 10, -4 },
{ -13294, 10, -4 },
{ -27094, 10, -4 },
{ -27094, 10, -4 },
{ 5021, 10, -3 },
{ 5021, 10, -3 },
{ -43294, 10, -4 },
{ -43294, 10, -4 },
{ -51394, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
9,
11,
12,
12,
13,
14,
15,
16,
18,
19
},
aid2 {
11,
17,
8,
4,
13,
14,
15,
16,
18,
19,
17,
20,
20
}
}
}
}
}
},
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 { 303, 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 2
},
{
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 6
},
{
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 '00000371E07B30000000000000000000000000000001200000003000
0000000000000001C000001E00100000000C2CE19806320482C004408802A95290008208002420
000888818E0CC80C663284B51B963920E4D61188A987BCC8A08E00000000000000000000000000
000000000000000000'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 "(2R)-2-amino-N-[3-(2-furyl)-1-methyl-propyl]-2-phenyl-acet
amide"
},
{
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 "(2R)-2-amino-N-[4-(2-furanyl)butan-2-yl]-2-phenylacetamide"
},
{
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 "(2R)-2-amino-N-[4-(furan-2-yl)butan-2-yl]-2-
phenylacetamide"
},
{
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 "(2R)-2-amino-N-[4-(furan-2-yl)butan-2-yl]-2-phenylacetamide"
},
{
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 "(2R)-2-azanyl-N-[4-(furan-2-yl)butan-2-yl]-2-phenyl-ethana
mide"
},
{
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 "(2R)-2-amino-N-[3-(2-furyl)-1-methyl-propyl]-2-phenyl-acet
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H20N2O2/c1-12(9-10-14-8-5-11-20-14)18-16(19)15
(17)13-6-3-2-4-7-13/h2-8,11-12,15H,9-10,17H2,1H3,(H,18,19)/t12?,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QEDWYRJHEMHWNA-WPZCJLIBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "272.152477885"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H20N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "272.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCC1=CC=CO1)NC(=O)C(C2=CC=CC=C2)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCC1=CC=CO1)NC(=O)[C@@H](C2=CC=CC=C2)N"
},
{
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 { 683, 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 "272.152477885"
}
},
count {
heavy-atom 20,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}