PC-Compounds ::= {
{
id {
id cid 56642953
},
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,
46,
47,
48,
49,
50
},
element {
cl,
f,
o,
n,
n,
n,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
27,
27,
28,
28,
29
},
aid2 {
50,
24,
26,
29,
14,
15,
16,
16,
17,
16,
18,
17,
18,
17,
19,
40,
10,
18,
41,
25,
12,
13,
30,
31,
14,
32,
33,
15,
34,
35,
36,
37,
38,
39,
20,
21,
22,
42,
23,
43,
24,
44,
24,
45,
26,
46,
27,
28,
47,
29,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 10,
ltop -1,
lbottom 9,
right 25,
rtop 26,
rbottom 46,
parity same,
type planar
}
},
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,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 41354, 10, -4 },
{ 0, 10, 0 },
{ 70327, 10, -4 },
{ 69282, 10, -4 },
{ 51962, 10, -4 },
{ 60622, 10, -4 },
{ 43301, 10, -4 },
{ 34641, 10, -4 },
{ 51962, 10, -4 },
{ 60622, 10, -4 },
{ 86602, 10, -4 },
{ 86602, 10, -4 },
{ 77942, 10, -4 },
{ 77942, 10, -4 },
{ 69282, 10, -4 },
{ 60622, 10, -4 },
{ 43301, 10, -4 },
{ 51962, 10, -4 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 60622, 10, -4 },
{ 69282, 10, -4 },
{ 78418, 10, -4 },
{ 85109, 10, -4 },
{ 80109, 10, -4 },
{ 92708, 10, -4 },
{ 88723, 10, -4 },
{ 88723, 10, -4 },
{ 92708, 10, -4 },
{ 81928, 10, -4 },
{ 73957, 10, -4 },
{ 73957, 10, -4 },
{ 81928, 10, -4 },
{ 67162, 10, -4 },
{ 63176, 10, -4 },
{ 34641, 10, -4 },
{ 46592, 10, -4 },
{ 3135, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 3291, 10, -4 },
{ 55252, 10, -4 },
{ 79706, 10, -4 },
{ 91275, 10, -4 },
{ 82631, 10, -4 },
{ 51354, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 72688, 10, -4 },
{ 32743, 10, -4 },
{ 92688, 10, -4 },
{ 92688, 10, -4 },
{ 77688, 10, -4 },
{ 77688, 10, -4 },
{ 92688, 10, -4 },
{ 62688, 10, -4 },
{ 57688, 10, -4 },
{ 102688, 10, -4 },
{ 92688, 10, -4 },
{ 107688, 10, -4 },
{ 87688, 10, -4 },
{ 102688, 10, -4 },
{ 87688, 10, -4 },
{ 87688, 10, -4 },
{ 72688, 10, -4 },
{ 87688, 10, -4 },
{ 77688, 10, -4 },
{ 92688, 10, -4 },
{ 72688, 10, -4 },
{ 87688, 10, -4 },
{ 77688, 10, -4 },
{ 47688, 10, -4 },
{ 42688, 10, -4 },
{ 46756, 10, -4 },
{ 39324, 10, -4 },
{ 30664, 10, -4 },
{ 101612, 10, -4 },
{ 108514, 10, -4 },
{ 86862, 10, -4 },
{ 93765, 10, -4 },
{ 112438, 10, -4 },
{ 112438, 10, -4 },
{ 82939, 10, -4 },
{ 82939, 10, -4 },
{ 108514, 10, -4 },
{ 101612, 10, -4 },
{ 98888, 10, -4 },
{ 59588, 10, -4 },
{ 74588, 10, -4 },
{ 98888, 10, -4 },
{ 66488, 10, -4 },
{ 90788, 10, -4 },
{ 44588, 10, -4 },
{ 5282, 10, -3 },
{ 39972, 10, -4 },
{ 25, 10, -1 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
7,
7,
19,
19,
20,
21,
22,
23,
26,
27,
28
},
aid2 {
26,
29,
16,
17,
16,
18,
17,
18,
20,
21,
22,
23,
24,
24,
27,
28,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 497, 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 "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371E07BA1000400000000000000000000000001200000003C58
8000000000000001F000001F0018000000080CE1900E31D487EA1440A800BC73E4049208092522
800D88012E6CD88C2EB2C4BD9B863928ECD813C8E9A79800000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N4-(4-fluorophenyl)-N2-[(E)-2-furylmethyleneamino]-6-(1-pi
peridyl)-1,3,5-triazine-2,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N4-(4-fluorophenyl)-N2-[(E)-2-furanylmethylideneamino]-6-(
1-piperidinyl)-1,3,5-triazine-2,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-N-(4-fluorophenyl)-2-N-[(E)-furan-2
-ylmethylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-N-(4-fluorophenyl)-2-N-[(E)-furan-2-ylmethylideneamino]-
6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N4-(4-fluorophenyl)-N2-[(E)-furan-2-ylmethylideneamino]-6-
piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[4-(4-fluoroanilino)-6-piperidino-s-triazin-2-yl]-[(E)-2-f
urfurylideneamino]amine;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H20FN7O.ClH/c20-14-6-8-15(9-7-14)22-17-23-18(2
6-21-13-16-5-4-12-28-16)25-19(24-17)27-10-2-1-3-11-27;/h4-9,12-13H,1-3,10-11H2
,(H2,22,23,24,25,26);1H/b21-13+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YAGPIZQYDVZNIF-PGCULMPHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "417.1480142"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21ClFN7O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "417.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(CC1)C2=NC(=NC(=N2)NN=CC3=CC=CO3)NC4=CC=C(C=C4)F.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(CC1)C2=NC(=NC(=N2)N/N=C/C3=CC=CO3)NC4=CC=C(C=C4)F.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 915, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "417.1480142"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}