PC-Compounds ::= {
{
id {
id cid 57318474
},
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 {
f,
n,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
18,
18,
19,
19,
20,
21,
22,
22,
23
},
aid2 {
21,
3,
7,
8,
15,
16,
14,
17,
16,
20,
17,
40,
41,
9,
24,
25,
10,
11,
13,
26,
27,
12,
14,
17,
28,
18,
19,
29,
30,
31,
32,
20,
33,
34,
21,
35,
22,
36,
37,
23,
23,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
37,
38,
39,
40,
41
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 79128, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 64347, 10, -4 },
{ 72437, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 74128, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 68671, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 40611, 10, -4 },
{ 59739, 10, -4 },
{ 73726, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 7665, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 71962, 10, -4 },
{ 77331, 10, -4 }
},
y {
{ 231, 10, -2 },
{ 81, 10, -2 },
{ 131, 10, -2 },
{ -219, 10, -2 },
{ 16464, 10, -4 },
{ -219, 10, -2 },
{ 131, 10, -2 },
{ -19, 10, -2 },
{ 231, 10, -2 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ -19, 10, -2 },
{ 281, 10, -2 },
{ -169, 10, -2 },
{ 23045, 10, -4 },
{ 9033, 10, -4 },
{ -169, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 25124, 10, -4 },
{ 131, 10, -2 },
{ -19, 10, -2 },
{ 81, 10, -2 },
{ 14177, 10, -4 },
{ 7274, 10, -4 },
{ 22023, 10, -4 },
{ 28926, 10, -4 },
{ -38, 10, -2 },
{ 33469, 10, -4 },
{ 312, 10, -2 },
{ 22731, 10, -4 },
{ -2, 10, 0 },
{ 27194, 10, -4 },
{ 2968, 10, -4 },
{ 112, 10, -2 },
{ -131, 10, -2 },
{ 30788, 10, -4 },
{ -5, 10, -1 },
{ 112, 10, -2 },
{ -281, 10, -2 },
{ -188, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5,
8,
8,
10,
11,
12,
12,
15,
18,
19,
21,
22
},
aid2 {
15,
16,
14,
17,
16,
20,
10,
11,
14,
17,
18,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 369, 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 5
},
{
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 5
},
{
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 '00000371E07B81000000000000000000000000000001600000003C40
0000000000000001F000001D00180000000C08C11A0C3FF096481000A0023667640092842D3112
A01DD820387498886862C0D9D1942408689802C8C8271080C00E80000000000000000000000000
000000000000000000'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-(3-fluorophenyl)-N4-imidazol-1-yl-N4-propyl-pyridine-2,4
-diamine"
},
{
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-(3-fluorophenyl)-N4-(1-imidazolyl)-N4-propylpyridine-2,4
-diamine"
},
{
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-(3-fluorophenyl)-4-N-imidazol-1-yl-4-N-pro
pylpyridine-2,4-diamine"
},
{
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-(3-fluorophenyl)-4-N-imidazol-1-yl-4-N-propylpyridine-2,
4-diamine"
},
{
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-(3-fluorophenyl)-N4-imidazol-1-yl-N4-propyl-pyridine-2,4
-diamine"
},
{
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 "[2-amino-5-(3-fluorophenyl)-4-pyridyl]-imidazol-1-yl-propy
l-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H18FN5/c1-2-7-23(22-8-6-20-12-22)16-10-17(19)2
1-11-15(16)13-4-3-5-14(18)9-13/h3-6,8-12H,2,7H2,1H3,(H2,19,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YMNUEOIYLWSSIN-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 "311.15462376"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H18FN5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "311.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(C1=CC(=NC=C1C2=CC(=CC=C2)F)N)N3C=CN=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(C1=CC(=NC=C1C2=CC(=CC=C2)F)N)N3C=CN=C3"
},
{
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 { 6, 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 "311.15462376"
}
},
count {
heavy-atom 23,
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
}
}
}