PC-Compounds ::= {
{
id {
id cid 70767426
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
12,
13,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
13,
17,
10,
24,
27,
7,
10,
15,
6,
12,
16,
14,
8,
28,
29,
12,
14,
10,
11,
17,
13,
18,
30,
19,
31,
32,
33,
34,
20,
21,
35,
22,
36,
23,
37,
24,
38,
25,
39,
23,
40,
41,
26,
26,
42,
43,
44,
45,
46
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
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,
40,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 43211, 10, -4 },
{ 108968, 10, -4 },
{ 59674, 10, -4 },
{ 88655, 10, -4 },
{ 86593, 10, -4 },
{ 62781, 10, -4 },
{ 72566, 10, -4 },
{ 46783, 10, -4 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 79986, 10, -4 },
{ 3732, 10, -3 },
{ 76649, 10, -4 },
{ 66353, 10, -4 },
{ 97783, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 98811, 10, -4 },
{ 105884, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 10794, 10, -3 },
{ 115012, 10, -4 },
{ 11604, 10, -3 },
{ 118096, 10, -4 },
{ 62575, 10, -4 },
{ 56643, 10, -4 },
{ 79327, 10, -4 },
{ 73558, 10, -4 },
{ 61738, 10, -4 },
{ 70494, 10, -4 },
{ 70968, 10, -4 },
{ 58819, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 93789, 10, -4 },
{ 105246, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 120034, 10, -4 },
{ 1217, 10, -2 },
{ 115565, 10, -4 },
{ 123756, 10, -4 },
{ 120628, 10, -4 }
},
y {
{ -23203, 10, -4 },
{ 984, 10, -3 },
{ -13753, 10, -4 },
{ 4459, 10, -4 },
{ 14308, 10, -4 },
{ 24093, 10, -4 },
{ 13965, 10, -4 },
{ 16027, 10, -4 },
{ -7108, 10, -4 },
{ 2397, 10, -4 },
{ -10155, 10, -4 },
{ 9323, 10, -4 },
{ -20155, 10, -4 },
{ 25155, 10, -4 },
{ -2984, 10, -4 },
{ 10224, 10, -4 },
{ -15155, 10, -4 },
{ -5155, 10, -4 },
{ -25155, 10, -4 },
{ 278, 10, -4 },
{ 16088, 10, -4 },
{ -10155, 10, -4 },
{ -20155, 10, -4 },
{ -3806, 10, -4 },
{ 12005, 10, -4 },
{ 2058, 10, -4 },
{ -17836, 10, -4 },
{ 20161, 10, -4 },
{ 14838, 10, -4 },
{ 3158, 10, -4 },
{ 3053, 10, -3 },
{ -7124, 10, -4 },
{ -7598, 10, -4 },
{ 1157, 10, -4 },
{ -15155, 10, -4 },
{ 1045, 10, -4 },
{ -31355, 10, -4 },
{ -3358, 10, -4 },
{ 22256, 10, -4 },
{ -7055, 10, -4 },
{ -23255, 10, -4 },
{ 15641, 10, -4 },
{ -473, 10, -4 },
{ -23495, 10, -4 },
{ -20367, 10, -4 },
{ -12176, 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,
5,
5,
6,
8,
8,
9,
9,
11,
11,
13,
16,
16,
18,
19,
20,
21,
22,
24,
25
},
aid2 {
13,
17,
6,
12,
14,
12,
14,
11,
17,
13,
18,
19,
20,
21,
22,
23,
24,
25,
23,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 517, 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 '00000371E07B30000000000000000000000000000001624000003060
0000000000004801FC00001E00080000000C0CE19A063EC6D3080440AA02BD77D400920C2035A2
001898212E6CD80C26FECCF5DB86BD68E6EE19C8E987BFD8E38E80000002000800000000000400
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-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-benzo
furan-3-carboxamide"
},
{
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-[[1-(3-methoxyphenyl)-4-pyrazolyl]methyl]-N-methyl-3-ben
zofurancarboxamide"
},
{
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-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-benzofuran-3-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-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-ben
zofuran-3-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-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-ben
zofuran-3-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-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-benzo
furan-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H19N3O3/c1-23(21(25)19-14-27-20-9-4-3-8-18(19)
20)12-15-11-22-24(13-15)16-6-5-7-17(10-16)26-2/h3-11,13-14H,12H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RWTKRMCDXBIUCN-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 { 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 "361.14264148"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1=CN(N=C1)C2=CC(=CC=C2)OC)C(=O)C3=COC4=CC=CC=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1=CN(N=C1)C2=CC(=CC=C2)OC)C(=O)C3=COC4=CC=CC=C43"
},
{
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 { 605, 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 "361.14264148"
}
},
count {
heavy-atom 27,
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
}
}
}