PC-Compounds ::= {
{
id {
id cid 56643215
},
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,
51,
52,
53,
54
},
element {
s,
f,
f,
f,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
15,
15,
15,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26,
27,
28,
29,
30,
30,
31,
32,
33,
33,
33,
34
},
aid2 {
31,
32,
34,
34,
34,
23,
30,
26,
30,
35,
54,
35,
14,
19,
25,
14,
29,
18,
29,
27,
32,
14,
16,
18,
16,
17,
20,
36,
22,
24,
21,
27,
37,
38,
21,
39,
40,
23,
41,
26,
28,
42,
43,
44,
45,
28,
31,
46,
47,
48,
49,
50,
33,
51,
52,
53,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 75341, 10, -4 },
{ 32416, 10, -4 },
{ 36076, 10, -4 },
{ 46076, 10, -4 },
{ 10445, 10, -4 },
{ 10445, 10, -4 },
{ 58396, 10, -4 },
{ 49736, 10, -4 },
{ 72032, 10, -4 },
{ 81208, 10, -4 },
{ 72148, 10, -4 },
{ 8854, 10, -3 },
{ 63208, 10, -4 },
{ 72148, 10, -4 },
{ 45888, 10, -4 },
{ 54548, 10, -4 },
{ 37228, 10, -4 },
{ 63208, 10, -4 },
{ 80634, 10, -4 },
{ 45888, 10, -4 },
{ 54548, 10, -4 },
{ 28567, 10, -4 },
{ 19907, 10, -4 },
{ 37228, 10, -4 },
{ 63314, 10, -4 },
{ 19907, 10, -4 },
{ 80518, 10, -4 },
{ 28567, 10, -4 },
{ 81208, 10, -4 },
{ 4609, 10, -4 },
{ 72361, 10, -4 },
{ 8534, 10, -3 },
{ 91124, 10, -4 },
{ 41076, 10, -4 },
{ 49736, 10, -4 },
{ 54548, 10, -4 },
{ 86727, 10, -4 },
{ 82822, 10, -4 },
{ 40518, 10, -4 },
{ 54548, 10, -4 },
{ 28567, 10, -4 },
{ 42597, 10, -4 },
{ 60277, 10, -4 },
{ 5791, 10, -3 },
{ 66352, 10, -4 },
{ 28567, 10, -4 },
{ 86566, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 66487, 10, -4 },
{ 86066, 10, -4 },
{ 9471, 10, -3 },
{ 96182, 10, -4 },
{ 63766, 10, -4 }
},
y {
{ 13331, 10, -4 },
{ 104063, 10, -4 },
{ 117723, 10, -4 },
{ 100403, 10, -4 },
{ 57153, 10, -4 },
{ 41058, 10, -4 },
{ 109063, 10, -4 },
{ 124063, 10, -4 },
{ 4376, 10, -3 },
{ 58897, 10, -4 },
{ 74452, 10, -4 },
{ 22689, 10, -4 },
{ 59106, 10, -4 },
{ 53759, 10, -4 },
{ 59106, 10, -4 },
{ 54106, 10, -4 },
{ 54106, 10, -4 },
{ 69106, 10, -4 },
{ 3866, 10, -3 },
{ 69106, 10, -4 },
{ 74106, 10, -4 },
{ 59106, 10, -4 },
{ 54106, 10, -4 },
{ 44106, 10, -4 },
{ 3886, 10, -3 },
{ 44106, 10, -4 },
{ 2866, 10, -3 },
{ 39106, 10, -4 },
{ 69314, 10, -4 },
{ 49106, 10, -4 },
{ 22877, 10, -4 },
{ 13215, 10, -4 },
{ 5058, 10, -4 },
{ 109063, 10, -4 },
{ 114063, 10, -4 },
{ 47906, 10, -4 },
{ 37513, 10, -4 },
{ 44461, 10, -4 },
{ 72206, 10, -4 },
{ 80306, 10, -4 },
{ 65306, 10, -4 },
{ 41006, 10, -4 },
{ 44265, 10, -4 },
{ 35822, 10, -4 },
{ 33455, 10, -4 },
{ 32906, 10, -4 },
{ 72434, 10, -4 },
{ 53253, 10, -4 },
{ 44958, 10, -4 },
{ 24861, 10, -4 },
{ 1472, 10, -4 },
{ 0, 10, 0 },
{ 8644, 10, -4 },
{ 112163, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
10,
10,
11,
11,
12,
12,
13,
13,
13,
15,
15,
17,
17,
18,
20,
22,
23,
24,
26,
27
},
aid2 {
31,
32,
14,
29,
18,
29,
27,
32,
14,
16,
18,
16,
20,
22,
24,
21,
21,
23,
26,
28,
28,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 624, 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 12
},
{
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 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 '00000371E07BB9804000000000000000000000000001624000003C60
80000000000048B1FC00001F04000800000C0CC5DE17B7FFF7081608AC0326F36C0082F8A9712A
B809D8343EEC989D6EA2E4F9DBB4342A6CC013EEE82790C0F00EA8000300000240005000060000
048000000000000000'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 "6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylthiazol-4-yl
)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid"
},
{
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 "6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-4-thiazolyl
)methyl]-4-quinazolinamine;2,2,2-trifluoroacetic acid"
},
{
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 "6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-meth
yl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid"
},
{
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 "6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol
-4-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid"
},
{
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 "6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol
-4-yl)methyl]quinazolin-4-amine;2,2,2-tris(fluoranyl)ethanoic acid"
},
{
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 "[6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]-methyl-[(2-methy
lthiazol-4-yl)methyl]amine;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H18N4O2S.C2HF3O2/c1-13-24-16(10-28-13)9-25(2)2
1-17-7-14(3-5-18(17)22-11-23-21)15-4-6-19-20(8-15)27-12-26-19;3-2(4,5)1(6)7/h3
-8,10-11H,9,12H2,1-2H3;(H,6,7)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LFPKYLXUDIGBIE-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "504.10791076"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H19F3N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "504.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC(=CS1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5.C
(=O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC(=CS1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5.C
(=O)(C(F)(F)F)O"
},
{
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 { 126, 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 "504.10791076"
}
},
count {
heavy-atom 35,
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 2,
tautomers -1
}
}
}