PC-Compounds ::= {
{
id {
id cid 60549700
},
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
},
element {
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
13,
6,
7,
10,
8,
13,
30,
12,
16,
35,
12,
18,
11,
13,
9,
14,
12,
15,
26,
11,
17,
19,
27,
28,
29,
20,
34,
31,
32,
33,
18,
22,
21,
36,
23,
37,
38,
39,
21,
40,
41,
24,
42,
25,
43,
25,
44,
45
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 12,
bottom 15,
below 26,
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
},
conformers {
{
x {
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 78568, 10, -4 },
{ 92506, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 82619, 10, -4 },
{ 85938, 10, -4 },
{ 2866, 10, -3 },
{ 94598, 10, -4 },
{ 43211, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 85938, 10, -4 },
{ 103258, 10, -4 },
{ 94598, 10, -4 },
{ 103258, 10, -4 },
{ 74519, 10, -4 },
{ 53715, 10, -4 },
{ 55359, 10, -4 },
{ 48709, 10, -4 },
{ 64519, 10, -4 },
{ 77249, 10, -4 },
{ 85719, 10, -4 },
{ 87988, 10, -4 },
{ 2866, 10, -3 },
{ 72501, 10, -4 },
{ 2866, 10, -3 },
{ 38596, 10, -4 },
{ 3907, 10, -3 },
{ 47826, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 80569, 10, -4 },
{ 108628, 10, -4 },
{ 94598, 10, -4 },
{ 108628, 10, -4 }
},
y {
{ -20197, 10, -4 },
{ -19584, 10, -4 },
{ -2877, 10, -4 },
{ 14862, 10, -4 },
{ 6814, 10, -4 },
{ -11537, 10, -4 },
{ -16537, 10, -4 },
{ -2877, 10, -4 },
{ -6537, 10, -4 },
{ -29089, 10, -4 },
{ -349, 10, -3 },
{ 5784, 10, -4 },
{ -11537, 10, -4 },
{ -21537, 10, -4 },
{ -11537, 10, -4 },
{ 21532, 10, -4 },
{ -1537, 10, -4 },
{ 16532, 10, -4 },
{ -36532, 10, -4 },
{ -16537, 10, -4 },
{ -6537, 10, -4 },
{ 31532, 10, -4 },
{ 21532, 10, -4 },
{ 36532, 10, -4 },
{ 31532, 10, -4 },
{ -8246, 10, -4 },
{ -33968, 10, -4 },
{ -26169, 10, -4 },
{ 2404, 10, -4 },
{ 2493, 10, -4 },
{ -14637, 10, -4 },
{ -16906, 10, -4 },
{ -8437, 10, -4 },
{ -27737, 10, -4 },
{ 1614, 10, -3 },
{ 4663, 10, -4 },
{ -32392, 10, -4 },
{ -41147, 10, -4 },
{ -40673, 10, -4 },
{ -19637, 10, -4 },
{ -3437, 10, -4 },
{ 34632, 10, -4 },
{ 18432, 10, -4 },
{ 42732, 10, -4 },
{ 34632, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
14,
16,
16,
17,
18,
20,
22,
23,
24
},
aid2 {
6,
7,
12,
16,
12,
18,
11,
9,
14,
15,
11,
17,
20,
18,
22,
21,
23,
21,
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 { 484, 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 2
},
{
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 2
},
{
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 '00000371E07BA000000000000000000000000000000162C000003060
0000000000005801FE00001E00100000000C28C19F0433D0F7CD9000A8032772740082802DA712
A009D9A1B874D88868F2C09DB1942108689602C8C9A71889809E00000000000200200000000000
040040000000000000'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-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-indole-2-carboxa
mide"
},
{
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-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-2-indolecarboxam
ide"
},
{
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-(1H-benzimidazol-2-yl)ethyl]-1-ethylind
ole-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-[1-(1H-benzimidazol-2-yl)ethyl]-1-ethylindole-2-carboxam
ide"
},
{
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-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-indole-2-carboxa
mide"
},
{
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-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-indole-2-carboxa
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H20N4O/c1-3-24-17-11-7-4-8-14(17)12-18(24)20(2
5)21-13(2)19-22-15-9-5-6-10-16(15)23-19/h4-13H,3H2,1-2H3,(H,21,25)(H,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SXOKCQFPRVXHLV-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 { 34, 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 "332.16371127"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2=CC=CC=C2C=C1C(=O)NC(C)C3=NC4=CC=CC=C4N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2=CC=CC=C2C=C1C(=O)NC(C)C3=NC4=CC=CC=C4N3"
},
{
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 { 627, 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 "332.16371127"
}
},
count {
heavy-atom 25,
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
}
}
}