PC-Compounds ::= {
{
id {
id cid 44223970
},
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
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
27,
28,
28,
28
},
aid2 {
26,
27,
18,
25,
22,
25,
9,
13,
20,
9,
24,
14,
24,
19,
27,
9,
11,
14,
11,
12,
15,
29,
17,
21,
19,
30,
31,
16,
16,
32,
33,
18,
34,
22,
26,
35,
36,
37,
23,
38,
23,
39,
40,
41,
42,
43,
28,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
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,
double,
single,
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
},
conformers {
{
x {
{ 90732, 10, -4 },
{ 25836, 10, -4 },
{ 25836, 10, -4 },
{ 87423, 10, -4 },
{ 966, 10, -2 },
{ 87539, 10, -4 },
{ 103931, 10, -4 },
{ 786, 10, -2 },
{ 87539, 10, -4 },
{ 61279, 10, -4 },
{ 69939, 10, -4 },
{ 52619, 10, -4 },
{ 96025, 10, -4 },
{ 786, 10, -2 },
{ 61279, 10, -4 },
{ 69939, 10, -4 },
{ 43958, 10, -4 },
{ 35298, 10, -4 },
{ 9591, 10, -3 },
{ 78706, 10, -4 },
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 43958, 10, -4 },
{ 966, 10, -2 },
{ 2, 10, 0 },
{ 87752, 10, -4 },
{ 100731, 10, -4 },
{ 106515, 10, -4 },
{ 69939, 10, -4 },
{ 102118, 10, -4 },
{ 98213, 10, -4 },
{ 5591, 10, -3 },
{ 69939, 10, -4 },
{ 43958, 10, -4 },
{ 75668, 10, -4 },
{ 73301, 10, -4 },
{ 81744, 10, -4 },
{ 57988, 10, -4 },
{ 43958, 10, -4 },
{ 101957, 10, -4 },
{ 15391, 10, -4 },
{ 15391, 10, -4 },
{ 81878, 10, -4 },
{ 101458, 10, -4 },
{ 110101, 10, -4 },
{ 111573, 10, -4 }
},
y {
{ -26424, 10, -4 },
{ 17398, 10, -4 },
{ 1303, 10, -4 },
{ 4005, 10, -4 },
{ 19142, 10, -4 },
{ 34697, 10, -4 },
{ -17066, 10, -4 },
{ 19351, 10, -4 },
{ 14004, 10, -4 },
{ 19351, 10, -4 },
{ 14351, 10, -4 },
{ 14351, 10, -4 },
{ -1095, 10, -4 },
{ 29351, 10, -4 },
{ 29351, 10, -4 },
{ 34351, 10, -4 },
{ 19351, 10, -4 },
{ 14351, 10, -4 },
{ -11094, 10, -4 },
{ -895, 10, -4 },
{ 4351, 10, -4 },
{ 4351, 10, -4 },
{ -649, 10, -4 },
{ 29559, 10, -4 },
{ 9351, 10, -4 },
{ -16878, 10, -4 },
{ -2654, 10, -3 },
{ -34697, 10, -4 },
{ 8151, 10, -4 },
{ -2242, 10, -4 },
{ 4706, 10, -4 },
{ 32451, 10, -4 },
{ 40551, 10, -4 },
{ 25551, 10, -4 },
{ 451, 10, -3 },
{ -3933, 10, -4 },
{ -63, 10, -2 },
{ 1251, 10, -4 },
{ -6849, 10, -4 },
{ 3268, 10, -3 },
{ 13498, 10, -4 },
{ 5203, 10, -4 },
{ -14894, 10, -4 },
{ -38283, 10, -4 },
{ -39755, 10, -4 },
{ -31111, 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,
5,
5,
6,
6,
7,
7,
8,
8,
8,
10,
10,
12,
12,
14,
15,
17,
18,
19,
21,
22
},
aid2 {
26,
27,
9,
24,
14,
24,
19,
27,
9,
11,
14,
11,
15,
17,
21,
16,
16,
18,
22,
26,
23,
23
}
}
}
}
}
},
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 { 541, 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 7
},
{
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 0
},
{
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 '00000371E07BB0004000000000000000000000000001624000003C60
80000000000048B1FC00001E04000000000C0CC5DE07B7FFF7081408A4032663640082F8A9712A
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/c1-13-24-16(10-28-13)9-25(2)21-17-7-1
4(3-5-18(17)22-11-23-21)15-4-6-19-20(8-15)27-12-26-19/h3-8,10-11H,9,12H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PMDAVRLCSZSLRH-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 { 44, 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 "390.11504700"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H18N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.5"
},
{
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"
},
{
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"
},
{
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 { 886, 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 "390.11504700"
}
},
count {
heavy-atom 28,
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
}
}
}