PC-Compounds ::= {
{
id {
id cid 53599099
},
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
},
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
20,
18,
7,
9,
12,
7,
11,
10,
18,
33,
13,
15,
36,
8,
10,
26,
27,
11,
14,
28,
29,
17,
30,
31,
32,
18,
19,
20,
34,
16,
22,
19,
23,
21,
35,
37,
21,
38,
24,
39,
25,
40,
25,
41,
42
},
order {
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
40,
41,
42
},
conformers {
{
x {
{ 2, 10, 0 },
{ 86279, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 86279, 10, -4 },
{ 107115, 10, -4 },
{ 61279, 10, -4 },
{ 71279, 10, -4 },
{ 45981, 10, -4 },
{ 76279, 10, -4 },
{ 45981, 10, -4 },
{ 5855, 10, -3 },
{ 101279, 10, -4 },
{ 3732, 10, -3 },
{ 116577, 10, -4 },
{ 116577, 10, -4 },
{ 3732, 10, -3 },
{ 91279, 10, -4 },
{ 107115, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 125238, 10, -4 },
{ 125238, 10, -4 },
{ 133898, 10, -4 },
{ 133898, 10, -4 },
{ 77105, 10, -4 },
{ 70202, 10, -4 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 64443, 10, -4 },
{ 60476, 10, -4 },
{ 52656, 10, -4 },
{ 89379, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 105189, 10, -4 },
{ 105189, 10, -4 },
{ 23291, 10, -4 },
{ 125238, 10, -4 },
{ 125238, 10, -4 },
{ 139267, 10, -4 },
{ 139267, 10, -4 }
},
y {
{ 14884, 10, -4 },
{ -21097, 10, -4 },
{ 12931, 10, -4 },
{ -3163, 10, -4 },
{ -3776, 10, -4 },
{ -4389, 10, -4 },
{ 4884, 10, -4 },
{ 4884, 10, -4 },
{ 9884, 10, -4 },
{ -3776, 10, -4 },
{ -116, 10, -4 },
{ 22436, 10, -4 },
{ -12436, 10, -4 },
{ 14884, 10, -4 },
{ -7437, 10, -4 },
{ -17436, 10, -4 },
{ -5116, 10, -4 },
{ -12436, 10, -4 },
{ -20484, 10, -4 },
{ 9884, 10, -4 },
{ -116, 10, -4 },
{ -2437, 10, -4 },
{ -22436, 10, -4 },
{ -7437, 10, -4 },
{ -17436, 10, -4 },
{ 7005, 10, -4 },
{ 1099, 10, -3 },
{ -5897, 10, -4 },
{ -9882, 10, -4 },
{ 2051, 10, -3 },
{ 2833, 10, -3 },
{ 24363, 10, -4 },
{ 1593, 10, -4 },
{ 21084, 10, -4 },
{ -11316, 10, -4 },
{ 1504, 10, -4 },
{ -26377, 10, -4 },
{ -3216, 10, -4 },
{ 3763, 10, -4 },
{ -28636, 10, -4 },
{ -4337, 10, -4 },
{ -20537, 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 {
3,
3,
4,
4,
6,
6,
9,
9,
11,
13,
14,
15,
15,
16,
16,
17,
20,
22,
23,
24
},
aid2 {
7,
9,
7,
11,
13,
15,
11,
14,
17,
19,
20,
16,
22,
19,
23,
21,
21,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 49, 10, 1 }
},
{
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 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 '00000371E07BA100000000000000000000000000000162C000003060
0000000000005801FE00001F00100000000C08C19F0C33D0F7CD9000A8032772740082802D2712
A009D9A1B874D88868F2C0DDB1942108689602C8C9A71889809E00000000000200200000000000
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-(6-fluoro-1-methyl-benzimidazol-2-yl)ethyl]-1H-indole
-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-[2-(6-fluoro-1-methyl-2-benzimidazolyl)ethyl]-1H-indole-
2-carboxamide"
},
{
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-(6-fluoro-1-methylbenzimidazol-2-yl)ethyl]-1H-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-(6-fluoro-1-methylbenzimidazol-2-yl)ethyl]-1H-indole-
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-[2-(6-fluoranyl-1-methyl-benzimidazol-2-yl)ethyl]-1H-ind
ole-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-(6-fluoro-1-methyl-benzimidazol-2-yl)ethyl]-1H-indole
-2-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/C19H17FN4O/c1-24-17-11-13(20)6-7-15(17)23-18(24)8
-9-21-19(25)16-10-12-4-2-3-5-14(12)22-16/h2-7,10-11,22H,8-9H2,1H3,(H,21,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HCBUXXNBCJEWSY-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 "336.13863934"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H17FN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=CC(=C2)F)N=C1CCNC(=O)C3=CC4=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 "CN1C2=C(C=CC(=C2)F)N=C1CCNC(=O)C3=CC4=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 "336.13863934"
}
},
count {
heavy-atom 25,
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
}
}
}