PC-Compounds ::= {
{
id {
id cid 6883561
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
23,
24,
24,
25,
26
},
aid2 {
17,
18,
22,
6,
9,
12,
5,
15,
22,
40,
7,
10,
8,
11,
9,
15,
27,
13,
28,
14,
29,
23,
30,
31,
14,
32,
33,
34,
17,
19,
20,
21,
19,
22,
35,
24,
36,
25,
37,
26,
25,
38,
39,
41
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
triple,
double,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 5,
right 15,
rtop 8,
rbottom 34,
parity same,
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
},
conformers {
{
x {
{ 69837, 10, -4 },
{ 79244, 10, -4 },
{ 46783, 10, -4 },
{ 59674, 10, -4 },
{ 62781, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 49889, 10, -4 },
{ 85178, 10, -4 },
{ 75673, 10, -4 },
{ 75673, 10, -4 },
{ 85135, 10, -4 },
{ 92621, 10, -4 },
{ 7361, 10, -3 },
{ 72566, 10, -4 },
{ 59674, 10, -4 },
{ 90559, 10, -4 },
{ 81054, 10, -4 },
{ 69459, 10, -4 },
{ 58819, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 43751, 10, -4 },
{ 49684, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 45749, 10, -4 },
{ 90138, 10, -4 },
{ 98514, 10, -4 },
{ 67717, 10, -4 },
{ 95173, 10, -4 },
{ 79775, 10, -4 },
{ 5864, 10, -3 },
{ 75526, 10, -4 }
},
y {
{ 2359, 10, -3 },
{ -1406, 10, -4 },
{ -33192, 10, -4 },
{ -553, 10, -3 },
{ 3975, 10, -4 },
{ -30145, 10, -4 },
{ -20145, 10, -4 },
{ -17098, 10, -4 },
{ -25145, 10, -4 },
{ -35145, 10, -4 },
{ -15145, 10, -4 },
{ -42698, 10, -4 },
{ -30145, 10, -4 },
{ -20145, 10, -4 },
{ -7592, 10, -4 },
{ 2853, 10, -3 },
{ 31637, 10, -4 },
{ 15542, 10, -4 },
{ 1859, 10, -3 },
{ 35209, 10, -4 },
{ 41422, 10, -4 },
{ 6037, 10, -4 },
{ -4476, 10, -3 },
{ 44994, 10, -4 },
{ 48101, 10, -4 },
{ -46822, 10, -4 },
{ -25145, 10, -4 },
{ -41345, 10, -4 },
{ -8945, 10, -4 },
{ -43571, 10, -4 },
{ -48894, 10, -4 },
{ -33245, 10, -4 },
{ -17045, 10, -4 },
{ -2978, 10, -4 },
{ 14928, 10, -4 },
{ 33283, 10, -4 },
{ 43348, 10, -4 },
{ 49134, 10, -4 },
{ 54167, 10, -4 },
{ 859, 10, -3 },
{ -48101, 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,
3,
3,
6,
6,
7,
7,
8,
10,
11,
13,
16,
16,
16,
17,
18,
20,
21,
24
},
aid2 {
17,
18,
6,
9,
7,
10,
8,
11,
9,
13,
14,
14,
17,
19,
20,
21,
19,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 595, 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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371C07B30000000000000000000000000000001624000003060
0000000000005801FE00001E00180000000C0CC19E043CC6F36E1440E81BB57754029288203522
201AD821FE6CD80E26F2C4B59F873928E4C811C8E98798DFE0EE80000000000A00000000000000
140000000000000000'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-[(E)-(1-prop-2-ynylindol-3-yl)methyleneamino]benzofuran-
2-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-[(E)-(1-prop-2-ynyl-3-indolyl)methylideneamino]-2-benzof
urancarboxamide"
},
{
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-[(E)-(1-prop-2-ynylindol-3-yl)methylidenea
mino]-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-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzof
uran-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-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]-1-benzof
uran-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-[(E)-(1-propargylindol-3-yl)methyleneamino]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/C21H15N3O2/c1-2-11-24-14-16(17-8-4-5-9-18(17)24)1
3-22-23-21(25)20-12-15-7-3-6-10-19(15)26-20/h1,3-10,12-14H,11H2,(H,23,25)/b22-
13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JZQIDSLXLXCION-LPYMAVHISA-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 "341.116426730"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H15N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "341.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C#CCN1C=C(C2=CC=CC=C21)C=NNC(=O)C3=CC4=CC=CC=C4O3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C#CCN1C=C(C2=CC=CC=C21)/C=N/NC(=O)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 "2021.05.07"
},
value fval { 595, 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 "341.116426730"
}
},
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
}
}
}