PC-Compounds ::= {
{
id {
id cid 53535892
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
20,
21,
22,
23,
23,
24,
25,
26,
26,
26
},
aid2 {
6,
9,
21,
13,
21,
36,
5,
22,
26,
25,
8,
10,
9,
10,
14,
11,
12,
15,
27,
16,
28,
17,
29,
16,
17,
18,
30,
19,
31,
32,
33,
19,
34,
35,
22,
23,
25,
24,
37,
24,
38,
39,
40,
41,
42,
43
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 23,
ltop 20,
lbottom 38,
right 24,
rtop 39,
rbottom 21,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 138007, 10, -4 },
{ 138007, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 122619, 10, -4 },
{ 97619, 10, -4 },
{ 128497, 10, -4 },
{ 112619, 10, -4 },
{ 107619, 10, -4 },
{ 128497, 10, -4 },
{ 146097, 10, -4 },
{ 48709, 10, -4 },
{ 64519, 10, -4 },
{ 64519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 80719, 10, -4 },
{ 80719, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 95719, 10, -4 },
{ 126581, 10, -4 },
{ 109519, 10, -4 },
{ 110719, 10, -4 },
{ 126581, 10, -4 },
{ 149742, 10, -4 },
{ 151113, 10, -4 },
{ 142453, 10, -4 }
},
y {
{ -342, 10, -4 },
{ -9615, 10, -4 },
{ 7705, 10, -4 },
{ -4615, 10, -4 },
{ -14615, 10, -4 },
{ 7705, 10, -4 },
{ 12705, 10, -4 },
{ 7705, 10, -4 },
{ 2705, 10, -4 },
{ 15753, 10, -4 },
{ 16366, 10, -4 },
{ -955, 10, -4 },
{ 7705, 10, -4 },
{ 17705, 10, -4 },
{ -2295, 10, -4 },
{ 16366, 10, -4 },
{ -955, 10, -4 },
{ 12705, 10, -4 },
{ 2705, 10, -4 },
{ -9615, 10, -4 },
{ -955, 10, -4 },
{ -1525, 10, -4 },
{ -9615, 10, -4 },
{ -955, 10, -4 },
{ -17705, 10, -4 },
{ 1263, 10, -4 },
{ 21646, 10, -4 },
{ 21735, 10, -4 },
{ -6324, 10, -4 },
{ 23905, 10, -4 },
{ -8495, 10, -4 },
{ 21735, 10, -4 },
{ -6324, 10, -4 },
{ 15805, 10, -4 },
{ -395, 10, -4 },
{ 13075, 10, -4 },
{ 4372, 10, -4 },
{ -14984, 10, -4 },
{ 4414, 10, -4 },
{ -23602, 10, -4 },
{ -3753, 10, -4 },
{ 4907, 10, -4 },
{ 6279, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
11,
12,
13,
13,
14,
15,
18,
20,
20
},
aid2 {
6,
9,
5,
22,
25,
10,
9,
10,
14,
11,
12,
15,
16,
17,
16,
17,
18,
19,
19,
22,
25
}
}
}
}
}
},
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 { 515, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
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 4
},
{
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 '00000371E07B30000000000000000000000000000001624000003060
0000000000004801FC00001E00180000000C0CC19A043EC6D2C80440AA02B5775400920C0035A2
0018D8212E6CD80C26B2C4F5DB86BD28E4DC11C8E98798D9F39E08000000000800001000000000
100000000000000000'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 "(E)-N-[4-(benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)
prop-2-enamide"
},
{
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 "(E)-N-[4-(2-benzofuranyl)phenyl]-3-(1-methyl-4-pyrazolyl)-
2-propenamide"
},
{
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 "(E)-N-[4-(1-benzofuran-2-yl)phenyl]-3-(1-met
hylpyrazol-4-yl)prop-2-enamide"
},
{
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 "(E)-N-[4-(1-benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-y
l)prop-2-enamide"
},
{
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 "(E)-N-[4-(1-benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-y
l)prop-2-enamide"
},
{
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 "(E)-N-[4-(benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)
acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H17N3O2/c1-24-14-15(13-22-24)6-11-21(25)23-18-
9-7-16(8-10-18)20-12-17-4-2-3-5-19(17)26-20/h2-14H,1H3,(H,23,25)/b11-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PKJYLANOMZSZDA-IZZDOVSWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "343.132076794"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H17N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "343.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C=C(C=N1)C=CC(=O)NC2=CC=C(C=C2)C3=CC4=CC=CC=C4O3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C=C(C=N1)/C=C/C(=O)NC2=CC=C(C=C2)C3=CC4=CC=CC=C4O3"
},
{
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 { 601, 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 "343.132076794"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}