PC-Compounds ::= {
{
id {
id cid 57938780
},
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
},
element {
o,
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
},
isotope {
{
aid 26,
value 2
},
{
aid 27,
value 2
},
{
aid 29,
value 2
},
{
aid 30,
value 2
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
18,
21,
5,
7,
9,
5,
13,
8,
13,
6,
8,
10,
11,
12,
14,
22,
23,
24,
15,
25,
16,
26,
17,
27,
20,
19,
28,
19,
31,
18,
29,
18,
30,
32,
33,
34,
35,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 29132, 10, -4 },
{ 63981, 10, -4 },
{ 49951, 10, -4 },
{ 29132, 10, -4 },
{ 7801, 10, -3 },
{ 63981, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 67081, 10, -4 },
{ 6935, 10, -3 },
{ 60881, 10, -4 },
{ 75101, 10, -4 },
{ 81301, 10, -4 },
{ 87501, 10, -4 }
},
y {
{ -20173, 10, -4 },
{ -173, 10, -4 },
{ 14827, 10, -4 },
{ 29827, 10, -4 },
{ 9827, 10, -4 },
{ 14827, 10, -4 },
{ -5173, 10, -4 },
{ 24827, 10, -4 },
{ -5173, 10, -4 },
{ 948, 10, -3 },
{ -173, 10, -4 },
{ -15173, 10, -4 },
{ 24827, 10, -4 },
{ 30173, 10, -4 },
{ 14619, 10, -4 },
{ -5173, 10, -4 },
{ -20173, 10, -4 },
{ -15173, 10, -4 },
{ 25035, 10, -4 },
{ 29827, 10, -4 },
{ -30173, 10, -4 },
{ 196, 10, -4 },
{ -8273, 10, -4 },
{ -10543, 10, -4 },
{ 328, 10, -3 },
{ 6027, 10, -4 },
{ -18273, 10, -4 },
{ 36373, 10, -4 },
{ -2073, 10, -4 },
{ -26373, 10, -4 },
{ 11498, 10, -4 },
{ 28156, 10, -4 },
{ 24457, 10, -4 },
{ 32927, 10, -4 },
{ 35196, 10, -4 },
{ -30173, 10, -4 },
{ -36373, 10, -4 },
{ -30173, 10, -4 }
},
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,
6,
6,
7,
7,
8,
10,
11,
12,
14,
15,
16,
17
},
aid2 {
5,
13,
8,
13,
6,
8,
10,
11,
12,
14,
15,
16,
17,
19,
19,
18,
18
}
}
}
}
}
},
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 { 33, 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 4
},
{
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 3
},
{
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 '00000371E07B20000000000000000000000000000000000000003C60
80000000000000B1F400001E00000000000C0C819F0633F6F7081400A003266264008288292122
A00998203E6C988C2EE2C4F9DB8434286CC013C8E827B0C0000E00400000000200000080000000
040000000000000000'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-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxy-phenyl)qui
nazolin-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 "N,2-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxyphenyl)-4-q
uinazolinamine"
},
{
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-dimethyl-N-(2,3,5,6-tetradeuterio-4-meth
oxyphenyl)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 "N,2-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxyphenyl)quin
azolin-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 "N,2-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxy-phenyl)qui
nazolin-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 "methyl-(2-methylquinazolin-4-yl)-(2,3,5,6-tetradeuterio-4-
methoxy-phenyl)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/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2
)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3/i8D,9D,10D,11D"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SNHCRNMVYDHVDT-OCFVFILASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "283.162269158"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H17N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "283.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2H]C1=C(C(=C(C(=C1N(C)C2=NC(=NC3=CC=CC=C32)C)[2H])[2H])OC
)[2H]"
},
{
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 { 382, 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 "283.162269158"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 4,
covalent-unit 1,
tautomers -1
}
}
}