PC-Compounds ::= {
{
id {
id cid 892339
},
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
},
element {
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22
},
aid2 {
9,
7,
8,
11,
10,
12,
25,
10,
13,
8,
26,
27,
8,
9,
10,
9,
23,
24,
14,
15,
13,
16,
17,
18,
28,
19,
29,
20,
30,
21,
31,
22,
32,
22,
33,
21,
34,
35,
36
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
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
},
conformers {
{
x {
{ 65406, 10, -4 },
{ 78007, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 65406, 10, -4 },
{ 62619, 10, -4 },
{ 78007, 10, -4 },
{ 68497, 10, -4 },
{ 68497, 10, -4 },
{ 52619, 10, -4 },
{ 86097, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 95233, 10, -4 },
{ 85052, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 103323, 10, -4 },
{ 93142, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 102278, 10, -4 },
{ 79296, 10, -4 },
{ 84173, 10, -4 },
{ 48709, 10, -4 },
{ 69555, 10, -4 },
{ 59342, 10, -4 },
{ 95881, 10, -4 },
{ 79388, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 108987, 10, -4 },
{ 92494, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 107294, 10, -4 }
},
y {
{ -22151, 10, -4 },
{ 45, 10, -3 },
{ 3497, 10, -4 },
{ -12597, 10, -4 },
{ 13051, 10, -4 },
{ -455, 10, -3 },
{ -955, 10, -3 },
{ 354, 10, -3 },
{ -1264, 10, -3 },
{ -455, 10, -3 },
{ 6328, 10, -4 },
{ 45, 10, -3 },
{ -955, 10, -3 },
{ 226, 10, -3 },
{ 16273, 10, -4 },
{ 545, 10, -3 },
{ -1455, 10, -3 },
{ 8138, 10, -4 },
{ 22151, 10, -4 },
{ 45, 10, -3 },
{ -955, 10, -3 },
{ 18084, 10, -4 },
{ -15615, 10, -4 },
{ -8902, 10, -4 },
{ 939, 10, -3 },
{ 17658, 10, -4 },
{ 1434, 10, -3 },
{ -3906, 10, -4 },
{ 18795, 10, -4 },
{ 1165, 10, -3 },
{ -2075, 10, -3 },
{ 5616, 10, -4 },
{ 28317, 10, -4 },
{ 355, 10, -3 },
{ -1265, 10, -3 },
{ 21728, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18,
19,
20
},
aid2 {
10,
12,
10,
13,
14,
15,
13,
16,
17,
18,
19,
20,
21,
22,
22,
21
}
}
}
}
}
},
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 { 483, 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 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 2
},
{
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 '00000371C07BA0000000000000000000000000000001620000003060
0000000000005801F400001E00100000000C0CC1970431D0B7C99000A803A672640082802DA112
A0099921B874D88868AAC099B1942008689002C8C8671000000000000000000000200000000000
000040000000000000'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 "5-amino-4-(1H-benzimidazol-2-yl)-1-phenyl-2H-pyrrol-3-one"
},
{
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 "5-amino-4-(1H-benzimidazol-2-yl)-1-phenyl-2H-pyrrol-3-one"
},
{
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 "5-amino-4-(1H-benzimidazol-2-yl)-1-phenyl-2H
-pyrrol-3-one"
},
{
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 "5-amino-4-(1H-benzimidazol-2-yl)-1-phenyl-2H-pyrrol-3-one"
},
{
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 "5-azanyl-4-(1H-benzimidazol-2-yl)-1-phenyl-2H-pyrrol-3-one"
},
{
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 "5-amino-4-(1H-benzimidazol-2-yl)-1-phenyl-2-pyrrolin-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H14N4O/c18-16-15(17-19-12-8-4-5-9-13(12)20-17)
14(22)10-21(16)11-6-2-1-3-7-11/h1-9H,10,18H2,(H,19,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JRGTTZZSNMTLHT-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 { 25, 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 "290.11676108"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H14N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "290.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(=O)C(=C(N1C2=CC=CC=C2)N)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 "C1C(=O)C(=C(N1C2=CC=CC=C2)N)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 { 75, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "290.11676108"
}
},
count {
heavy-atom 22,
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
}
}
}