PC-Compounds ::= {
{
id {
id cid 60402146
},
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
},
element {
f,
o,
n,
n,
n,
n,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
10,
10,
11,
11,
11,
12,
13,
13,
14,
15,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24
},
aid2 {
17,
16,
9,
13,
29,
10,
12,
31,
8,
16,
32,
9,
14,
8,
9,
25,
26,
27,
28,
15,
16,
12,
15,
17,
18,
14,
19,
20,
30,
21,
22,
33,
23,
34,
24,
35,
22,
36,
37,
24,
38,
39
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 67619, 10, -4 },
{ 98455, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 98455, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 107917, 10, -4 },
{ 107917, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 116577, 10, -4 },
{ 116577, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 125238, 10, -4 },
{ 125238, 10, -4 },
{ 83695, 10, -4 },
{ 76793, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 96529, 10, -4 },
{ 48709, 10, -4 },
{ 48709, 10, -4 },
{ 64519, 10, -4 },
{ 2866, 10, -3 },
{ 116577, 10, -4 },
{ 116577, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 130607, 10, -4 },
{ 130607, 10, -4 }
},
y {
{ 1331, 10, -3 },
{ -1535, 10, -3 },
{ 2583, 10, -4 },
{ -14737, 10, -4 },
{ 197, 10, -3 },
{ 18678, 10, -4 },
{ 1063, 10, -3 },
{ 197, 10, -3 },
{ 1063, 10, -3 },
{ -669, 10, -3 },
{ -169, 10, -3 },
{ -1169, 10, -3 },
{ 5631, 10, -4 },
{ 1563, 10, -3 },
{ 1357, 10, -4 },
{ -669, 10, -3 },
{ 331, 10, -3 },
{ -1669, 10, -3 },
{ 631, 10, -4 },
{ 2063, 10, -3 },
{ -169, 10, -3 },
{ -1169, 10, -3 },
{ 5631, 10, -4 },
{ 1563, 10, -3 },
{ 16736, 10, -4 },
{ 12751, 10, -4 },
{ -4136, 10, -4 },
{ -15, 10, -3 },
{ -331, 10, -3 },
{ 7251, 10, -4 },
{ -2063, 10, -3 },
{ 734, 10, -3 },
{ -2289, 10, -3 },
{ -5569, 10, -4 },
{ 2683, 10, -3 },
{ 141, 10, -3 },
{ -1479, 10, -3 },
{ 2531, 10, -4 },
{ 1873, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
6,
10,
11,
11,
11,
12,
13,
13,
14,
17,
18,
19,
20,
21,
23
},
aid2 {
9,
13,
10,
12,
9,
14,
15,
12,
15,
17,
18,
14,
19,
20,
21,
22,
23,
24,
22,
24
}
}
}
}
}
},
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 { 462, 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 3
},
{
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 '00000371C07BA100000000000000000000000000000162C000003060
0000000000005801FE00001F00100000000C08C19F0C31D0F6C99000A8032772740082802DA712
A00999A1B874D88868F2C0DDB1942108689602C8C9A71889809E00000000000200200000000000
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-[2-(1H-benzimidazol-2-yl)ethyl]-4-fluoro-1H-indole-2-car
boxamide"
},
{
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-[2-(1H-benzimidazol-2-yl)ethyl]-4-fluoro-1H-indole-2-car
boxamide"
},
{
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-[2-(1H-benzimidazol-2-yl)ethyl]-4-fluoro-1
H-indole-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-[2-(1H-benzimidazol-2-yl)ethyl]-4-fluoro-1H-indole-2-car
boxamide"
},
{
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-[2-(1H-benzimidazol-2-yl)ethyl]-4-fluoranyl-1H-indole-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-[2-(1H-benzimidazol-2-yl)ethyl]-4-fluoro-1H-indole-2-car
boxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H15FN4O/c19-12-4-3-7-13-11(12)10-16(21-13)18(2
4)20-9-8-17-22-14-5-1-2-6-15(14)23-17/h1-7,10,21H,8-9H2,(H,20,24)(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 "JXZJPDDPBIEUTE-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 { 33, 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 "322.12298928"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H15FN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC4=C(N3)C=CC=C4F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC4=C(N3)C=CC=C4F"
},
{
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 { 736, 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 "322.12298928"
}
},
count {
heavy-atom 24,
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
}
}
}