PC-Compounds ::= {
{
id {
id cid 52781026
},
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
},
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26
},
aid2 {
16,
26,
9,
10,
6,
10,
28,
9,
13,
32,
9,
11,
27,
8,
10,
14,
12,
15,
29,
30,
31,
19,
20,
16,
33,
34,
17,
35,
18,
36,
21,
18,
37,
38,
22,
39,
23,
40,
25,
41,
24,
42,
24,
43,
44,
26,
45,
46
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 9,
bottom 11,
below 27,
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
},
conformers {
{
x {
{ 88712, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 72532, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 75622, 10, -4 },
{ 85622, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 66592, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 66635, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 71978, 10, -4 },
{ 89266, 10, -4 }
},
y {
{ 35684, 10, -4 },
{ -194, 10, -4 },
{ -10194, 10, -4 },
{ -10194, 10, -4 },
{ 14806, 10, -4 },
{ -194, 10, -4 },
{ -25194, 10, -4 },
{ -30194, 10, -4 },
{ 4806, 10, -4 },
{ -15194, 10, -4 },
{ 4806, 10, -4 },
{ -25194, 10, -4 },
{ 19806, 10, -4 },
{ -30194, 10, -4 },
{ -40194, 10, -4 },
{ 29806, 10, -4 },
{ -40194, 10, -4 },
{ -45194, 10, -4 },
{ -30194, 10, -4 },
{ -15194, 10, -4 },
{ 35684, 10, -4 },
{ -25194, 10, -4 },
{ -10194, 10, -4 },
{ -15194, 10, -4 },
{ 45194, 10, -4 },
{ 45194, 10, -4 },
{ -3294, 10, -4 },
{ -13294, 10, -4 },
{ 10175, 10, -4 },
{ 7906, 10, -4 },
{ -564, 10, -4 },
{ 17906, 10, -4 },
{ 1398, 10, -3 },
{ 20882, 10, -4 },
{ -27094, 10, -4 },
{ -43294, 10, -4 },
{ -43294, 10, -4 },
{ -51394, 10, -4 },
{ -36394, 10, -4 },
{ -12094, 10, -4 },
{ 33768, 10, -4 },
{ -28294, 10, -4 },
{ -3994, 10, -4 },
{ -12094, 10, -4 },
{ 5021, 10, -3 },
{ 5021, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
7,
7,
8,
12,
12,
14,
15,
16,
17,
19,
20,
21,
22,
23,
25
},
aid2 {
16,
26,
4,
8,
14,
15,
19,
20,
17,
18,
21,
18,
22,
23,
25,
24,
24,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 476, 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 '00000371E07B30000000000000000000000000000001200000003060
0000000000000001D000001E00100000000C2CE19806320482C004408802A95290008208002420
000888818E0CC80E663284B53B973928E4D61198A9879899C28E80000000001000000000000000
200000000000000000'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-[(1R)-2-(2-furylmethylamino)-1-methyl-2-oxo-ethyl]-2-phe
nyl-benzamide"
},
{
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-[(2R)-1-(2-furanylmethylamino)-1-oxopropan-2-yl]-2-pheny
lbenzamide"
},
{
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-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropa
n-2-yl]-2-phenylbenzamide"
},
{
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-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-2-phen
ylbenzamide"
},
{
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-[(2R)-1-(furan-2-ylmethylamino)-1-oxidanylidene-propan-2
-yl]-2-phenyl-benzamide"
},
{
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-[(1R)-2-(2-furfurylamino)-2-keto-1-methyl-ethyl]-2-pheny
l-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H20N2O3/c1-15(20(24)22-14-17-10-7-13-26-17)23-
21(25)19-12-6-5-11-18(19)16-8-3-2-4-9-16/h2-13,15H,14H2,1H3,(H,22,24)(H,23,25)
/t15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YUAKZUAIBCOPIO-OAHLLOKOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "348.14739250"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H20N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NCC1=CC=CO1)NC(=O)C2=CC=CC=C2C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H](C(=O)NCC1=CC=CO1)NC(=O)C2=CC=CC=C2C3=CC=CC=C3"
},
{
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 { 713, 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 "348.14739250"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}