PC-Compounds ::= {
{
id {
id cid 52459162
},
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
},
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
10,
15,
11,
17,
6,
11,
37,
12,
17,
41,
7,
9,
29,
8,
30,
31,
10,
32,
33,
34,
35,
36,
13,
12,
38,
39,
14,
40,
15,
42,
43,
17,
20,
21,
19,
22,
23,
24,
25,
22,
44,
23,
45,
46,
47,
26,
48,
27,
49,
28,
50,
28,
51,
52
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 9,
bottom 7,
below 29,
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
},
conformers {
{
x {
{ 3618, 10, -3 },
{ 3675, 10, -3 },
{ 71391, 10, -4 },
{ 45411, 10, -4 },
{ 54071, 10, -4 },
{ 3675, 10, -3 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 2809, 10, -3 },
{ 2809, 10, -3 },
{ 45411, 10, -4 },
{ 54071, 10, -4 },
{ 2, 10, 0 },
{ 2309, 10, -3 },
{ 3309, 10, -3 },
{ 62731, 10, -4 },
{ 62731, 10, -4 },
{ 62731, 10, -4 },
{ 62731, 10, -4 },
{ 71391, 10, -4 },
{ 54071, 10, -4 },
{ 71391, 10, -4 },
{ 54071, 10, -4 },
{ 71391, 10, -4 },
{ 54071, 10, -4 },
{ 71391, 10, -4 },
{ 54071, 10, -4 },
{ 62731, 10, -4 },
{ 4212, 10, -3 },
{ 38871, 10, -4 },
{ 42856, 10, -4 },
{ 2597, 10, -3 },
{ 21984, 10, -4 },
{ 3119, 10, -3 },
{ 22721, 10, -4 },
{ 2499, 10, -3 },
{ 5078, 10, -3 },
{ 56192, 10, -4 },
{ 60177, 10, -4 },
{ 14103, 10, -4 },
{ 48702, 10, -4 },
{ 19446, 10, -4 },
{ 36734, 10, -4 },
{ 76761, 10, -4 },
{ 48702, 10, -4 },
{ 76761, 10, -4 },
{ 48702, 10, -4 },
{ 76761, 10, -4 },
{ 48702, 10, -4 },
{ 76761, 10, -4 },
{ 48702, 10, -4 },
{ 62731, 10, -4 }
},
y {
{ -58184, 10, -4 },
{ -7306, 10, -4 },
{ 2694, 10, -4 },
{ -22306, 10, -4 },
{ 2694, 10, -4 },
{ -27306, 10, -4 },
{ -37306, 10, -4 },
{ -42306, 10, -4 },
{ -22306, 10, -4 },
{ -52306, 10, -4 },
{ -12306, 10, -4 },
{ -7306, 10, -4 },
{ -58184, 10, -4 },
{ -67694, 10, -4 },
{ -67694, 10, -4 },
{ 17694, 10, -4 },
{ 7694, 10, -4 },
{ 37694, 10, -4 },
{ 47694, 10, -4 },
{ 22694, 10, -4 },
{ 22694, 10, -4 },
{ 32694, 10, -4 },
{ 32694, 10, -4 },
{ 52694, 10, -4 },
{ 52694, 10, -4 },
{ 62694, 10, -4 },
{ 62694, 10, -4 },
{ 67694, 10, -4 },
{ -30406, 10, -4 },
{ -43132, 10, -4 },
{ -36229, 10, -4 },
{ -3648, 10, -3 },
{ -43382, 10, -4 },
{ -16936, 10, -4 },
{ -19206, 10, -4 },
{ -27675, 10, -4 },
{ -25406, 10, -4 },
{ -13132, 10, -4 },
{ -6229, 10, -4 },
{ -56268, 10, -4 },
{ 5794, 10, -4 },
{ -7271, 10, -3 },
{ -7271, 10, -3 },
{ 19594, 10, -4 },
{ 19594, 10, -4 },
{ 35794, 10, -4 },
{ 35794, 10, -4 },
{ 49594, 10, -4 },
{ 49594, 10, -4 },
{ 65794, 10, -4 },
{ 65794, 10, -4 },
{ 73894, 10, -4 }
},
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,
10,
13,
14,
16,
16,
18,
18,
19,
19,
20,
21,
24,
25,
26,
27
},
aid2 {
10,
15,
4,
13,
14,
15,
20,
21,
22,
23,
24,
25,
22,
23,
26,
27,
28,
28
}
}
}
}
}
},
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 { 496, 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 8
},
{
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
000888818E0CC80C663284B53B963928E4D61188A987BCC8E08EC0000000000000008000000000
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 "N-[2-[[(1S)-3-(2-furyl)-1-methyl-propyl]amino]-2-oxo-ethyl
]-4-phenyl-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-[2-[[(2S)-4-(2-furanyl)butan-2-yl]amino]-2-oxoethyl]-4-p
henylbenzamide"
},
{
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-[2-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-
2-oxoethyl]-4-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-[2-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-2-oxoethyl]-4-
phenylbenzamide"
},
{
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-[2-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-2-oxidanyliden
e-ethyl]-4-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-[2-[[(1S)-3-(2-furyl)-1-methyl-propyl]amino]-2-keto-ethy
l]-4-phenyl-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/C23H24N2O3/c1-17(9-14-21-8-5-15-28-21)25-22(26)16
-24-23(27)20-12-10-19(11-13-20)18-6-3-2-4-7-18/h2-8,10-13,15,17H,9,14,16H2,1H3
,(H,24,27)(H,25,26)/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZPOMKYNGTJEHBP-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "376.17869263"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H24N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCC1=CC=CO1)NC(=O)CNC(=O)C2=CC=C(C=C2)C3=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](CCC1=CC=CO1)NC(=O)CNC(=O)C2=CC=C(C=C2)C3=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 "376.17869263"
}
},
count {
heavy-atom 28,
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
}
}
}