PC-Compounds ::= {
{
id {
id cid 2928562
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28
},
aid2 {
10,
21,
16,
26,
14,
20,
28,
8,
11,
14,
7,
9,
10,
29,
8,
30,
31,
32,
33,
12,
13,
15,
16,
34,
35,
18,
36,
19,
37,
20,
17,
38,
23,
21,
39,
22,
40,
22,
41,
24,
42,
43,
25,
44,
27,
45,
26,
46,
47,
28,
48,
49
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 10,
below 29,
parity any,
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
},
conformers {
{
x {
{ 71513, 10, -4 },
{ 43917, 10, -4 },
{ 53147, 10, -4 },
{ 26691, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 35827, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 79603, 10, -4 },
{ 35827, 10, -4 },
{ 86294, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 81294, 10, -4 },
{ 61808, 10, -4 },
{ 27737, 10, -4 },
{ 34782, 10, -4 },
{ 30827, 10, -4 },
{ 40827, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 61808, 10, -4 },
{ 47042, 10, -4 },
{ 51027, 10, -4 },
{ 59253, 10, -4 },
{ 55268, 10, -4 },
{ 33706, 10, -4 },
{ 29721, 10, -4 },
{ 75837, 10, -4 },
{ 47778, 10, -4 },
{ 80892, 10, -4 },
{ 92461, 10, -4 },
{ 75837, 10, -4 },
{ 47778, 10, -4 },
{ 83816, 10, -4 },
{ 61808, 10, -4 },
{ 2184, 10, -3 },
{ 39389, 10, -4 },
{ 27182, 10, -4 },
{ 44471, 10, -4 },
{ 22478, 10, -4 },
{ 13834, 10, -4 }
},
y {
{ 6433, 10, -4 },
{ -939, 10, -3 },
{ 26488, 10, -4 },
{ 2242, 10, -3 },
{ 11488, 10, -4 },
{ -8512, 10, -4 },
{ -3512, 10, -4 },
{ 6488, 10, -4 },
{ -18512, 10, -4 },
{ -3512, 10, -4 },
{ 6488, 10, -4 },
{ -23512, 10, -4 },
{ -23512, 10, -4 },
{ 21488, 10, -4 },
{ -758, 10, -3 },
{ -3512, 10, -4 },
{ -148, 10, -4 },
{ -33512, 10, -4 },
{ -33512, 10, -4 },
{ 26488, 10, -4 },
{ 8512, 10, -4 },
{ -38512, 10, -4 },
{ -939, 10, -3 },
{ 36433, 10, -4 },
{ -18901, 10, -4 },
{ -18901, 10, -4 },
{ 38512, 10, -4 },
{ 29852, 10, -4 },
{ -2312, 10, -4 },
{ -2436, 10, -4 },
{ -9338, 10, -4 },
{ 5411, 10, -4 },
{ 12314, 10, -4 },
{ 12314, 10, -4 },
{ 5411, 10, -4 },
{ -20412, 10, -4 },
{ -20412, 10, -4 },
{ -13644, 10, -4 },
{ -796, 10, -4 },
{ -36612, 10, -4 },
{ -36612, 10, -4 },
{ 14176, 10, -4 },
{ -44712, 10, -4 },
{ -7474, 10, -4 },
{ 40582, 10, -4 },
{ -23916, 10, -4 },
{ -23916, 10, -4 },
{ 44176, 10, -4 },
{ 29204, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
4,
4,
6,
9,
9,
10,
12,
13,
15,
16,
17,
18,
19,
20,
23,
24,
25,
27
},
aid2 {
10,
21,
16,
26,
20,
28,
7,
12,
13,
15,
18,
19,
17,
23,
21,
22,
22,
24,
25,
27,
26,
28
}
}
}
}
}
},
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 { 493, 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 4
},
{
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 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 "2021.10.14"
},
value binary '00000371E07A38000000000000000000000000000001224480003000
0000000000000001FC00001E00000000000D04E198063004830004408802A95290028208002420
00088801CE0CC80E263284B53F873928E4C61198A987BCDFF28E80000000000000000000000000
000000000000000000'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-(2-furylmethyl)-N-[3-(2-furyl)-3-phenyl-propyl]furan-2-c
arboxamide"
},
{
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-(2-furanylmethyl)-N-[3-(2-furanyl)-3-phenylpropyl]-2-fur
ancarboxamide"
},
{
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-(furan-2-ylmethyl)-N-[3-(furan-2-yl)-3-phe
nylpropyl]furan-2-carboxamide"
},
{
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-(furan-2-ylmethyl)-N-[3-(furan-2-yl)-3-phenylpropyl]fura
n-2-carboxamide"
},
{
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-(furan-2-ylmethyl)-N-[3-(furan-2-yl)-3-phenyl-propyl]fur
an-2-carboxamide"
},
{
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-(2-furfuryl)-N-[3-(2-furyl)-3-phenyl-propyl]-2-furamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H21NO4/c25-23(22-11-6-16-28-22)24(17-19-9-4-14
-26-19)13-12-20(21-10-5-15-27-21)18-7-2-1-3-8-18/h1-11,14-16,20H,12-13,17H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IBHYCAXRPIWWLS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "375.14705815"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H21NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "375.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(CCN(CC2=CC=CO2)C(=O)C3=CC=CO3)C4=CC=CO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(CCN(CC2=CC=CO2)C(=O)C3=CC=CO3)C4=CC=CO4"
},
{
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 { 597, 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 "375.14705815"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}