PC-Compounds ::= {
{
id {
id cid 24686991
},
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
},
element {
s,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
11,
12,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24
},
aid2 {
10,
23,
9,
14,
11,
24,
8,
6,
7,
8,
10,
25,
26,
11,
27,
28,
9,
13,
15,
16,
13,
14,
17,
29,
18,
21,
30,
22,
31,
19,
32,
20,
33,
20,
34,
35,
23,
36,
24,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 92564, 10, -4 },
{ 46783, 10, -4 },
{ 77564, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 78551, 10, -4 },
{ 63551, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 85983, 10, -4 },
{ 70983, 10, -4 },
{ 94643, 10, -4 },
{ 79643, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 48709, 10, -4 },
{ 72487, 10, -4 },
{ 57487, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 85335, 10, -4 },
{ 70335, 10, -4 },
{ 100307, 10, -4 },
{ 85307, 10, -4 }
},
y {
{ 14036, 10, -4 },
{ 4943, 10, -4 },
{ -14036, 10, -4 },
{ 21651, 10, -4 },
{ 433, 10, -3 },
{ 433, 10, -3 },
{ -433, 10, -3 },
{ 1299, 10, -3 },
{ 1299, 10, -3 },
{ 1299, 10, -3 },
{ -1299, 10, -3 },
{ 1799, 10, -3 },
{ 21038, 10, -4 },
{ 799, 10, -3 },
{ 22126, 10, -4 },
{ -22126, 10, -4 },
{ 2299, 10, -3 },
{ 299, 10, -3 },
{ 1799, 10, -3 },
{ 799, 10, -3 },
{ 28817, 10, -4 },
{ -28817, 10, -4 },
{ 23817, 10, -4 },
{ -23817, 10, -4 },
{ -1776, 10, -4 },
{ 221, 10, -3 },
{ -345, 10, -4 },
{ -8315, 10, -4 },
{ 26931, 10, -4 },
{ 23415, 10, -4 },
{ -23415, 10, -4 },
{ 2919, 10, -3 },
{ -321, 10, -3 },
{ 2109, 10, -3 },
{ 489, 10, -3 },
{ 34983, 10, -4 },
{ -34983, 10, -4 },
{ 26339, 10, -4 },
{ -26339, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
3,
3,
9,
10,
11,
12,
12,
12,
14,
15,
16,
17,
18,
19,
21,
22
},
aid2 {
10,
23,
9,
14,
11,
24,
13,
15,
16,
13,
14,
17,
18,
21,
22,
19,
20,
20,
23,
24
}
}
}
}
}
},
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 { 446, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 5
},
{
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 '00000371C07A30004000000000000000000000000001224480003000
0000000000004801FE00001E04000000000C04E5D806B007C30004488C02A95290028308802428
10488819CE0CC80E2632A4B53F873928E4C611B8A98798DFA2EE00000000000800000000000000
100000000000000000'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-furylmethyl)-N-(2-thienylmethyl)benzofuran-2-carboxam
ide"
},
{
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-furanylmethyl)-N-(thiophen-2-ylmethyl)-2-benzofuranca
rboxamide"
},
{
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-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)
-1-benzofuran-2-carboxamide"
},
{
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-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1-benzofuran-
2-carboxamide"
},
{
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-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1-benzofuran-
2-carboxamide"
},
{
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-furfuryl)-N-(2-thenyl)coumarilamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H15NO3S/c21-19(18-11-14-5-1-2-8-17(14)23-18)20
(12-15-6-3-9-22-15)13-16-7-4-10-24-16/h1-11H,12-13H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YLGIARPCMDOBDE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "337.07726451"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H15NO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "337.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C=C(O2)C(=O)N(CC3=CC=CO3)CC4=CC=CS4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C=C(O2)C(=O)N(CC3=CC=CO3)CC4=CC=CS4"
},
{
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 { 748, 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 "337.07726451"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}