PC-Compounds ::= {
{
id {
id cid 59242113
},
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
},
element {
cl,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
9,
9,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
22,
22,
22,
23,
23,
23
},
aid2 {
21,
13,
22,
20,
23,
8,
9,
12,
8,
21,
10,
21,
8,
10,
11,
15,
16,
14,
13,
24,
25,
26,
27,
17,
17,
28,
18,
29,
19,
30,
31,
20,
32,
20,
33,
34,
35,
36,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 2868, 10, -3 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 5532, 10, -3 },
{ 3732, 10, -3 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 98622, 10, -4 },
{ 46453, 10, -4 },
{ 5222, 10, -3 },
{ 49951, 10, -4 },
{ 58421, 10, -4 },
{ 46453, 10, -4 },
{ 67272, 10, -4 },
{ 81301, 10, -4 },
{ 31963, 10, -4 },
{ 81301, 10, -4 },
{ 95331, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 92422, 10, -4 },
{ 98622, 10, -4 },
{ 104822, 10, -4 }
},
y {
{ 29827, 10, -4 },
{ 9585, 10, -4 },
{ -20173, 10, -4 },
{ -173, 10, -4 },
{ 14827, 10, -4 },
{ 29827, 10, -4 },
{ 14827, 10, -4 },
{ 9827, 10, -4 },
{ -5173, 10, -4 },
{ 24827, 10, -4 },
{ 948, 10, -3 },
{ -5173, 10, -4 },
{ 14619, 10, -4 },
{ 30173, 10, -4 },
{ -15173, 10, -4 },
{ -173, 10, -4 },
{ 25035, 10, -4 },
{ -20173, 10, -4 },
{ -5173, 10, -4 },
{ -15173, 10, -4 },
{ 24827, 10, -4 },
{ 14552, 10, -4 },
{ -30173, 10, -4 },
{ 328, 10, -3 },
{ 196, 10, -4 },
{ -8273, 10, -4 },
{ -10543, 10, -4 },
{ 36373, 10, -4 },
{ -18273, 10, -4 },
{ 6027, 10, -4 },
{ 28156, 10, -4 },
{ -26373, 10, -4 },
{ -2073, 10, -4 },
{ 19933, 10, -4 },
{ 17631, 10, -4 },
{ 9171, 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 {
5,
5,
6,
6,
7,
7,
7,
9,
9,
10,
11,
13,
14,
15,
16,
18,
19
},
aid2 {
8,
21,
10,
21,
8,
10,
11,
15,
16,
14,
13,
17,
17,
18,
19,
20,
20
}
}
}
}
}
},
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 { 379, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B30000400000000000000000000000000000000003C60
80000000000000B1F400001E02000000000C0C819E0633F6F7081400A003266264008288292122
A00998203E6C988C2EE2C4F9DB8434286CC013C8E827B0C0100E00400100000200000080020000
040000000000000000'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 "2-chloro-6-methoxy-N-(4-methoxyphenyl)-N-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 "2021.10.14"
},
value sval "2-chloro-6-methoxy-N-(4-methoxyphenyl)-N-methyl-4-quinazol
inamine"
},
{
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 "2-chloro-6-methoxy-N-(4-methoxyphenyl)-N-met
hylquinazolin-4-amine"
},
{
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 "2-chloro-6-methoxy-N-(4-methoxyphenyl)-N-methylquinazolin-
4-amine"
},
{
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 "2-chloranyl-6-methoxy-N-(4-methoxyphenyl)-N-methyl-quinazo
lin-4-amine"
},
{
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 "(2-chloro-6-methoxy-quinazolin-4-yl)-(4-methoxyphenyl)-met
hyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H16ClN3O2/c1-21(11-4-6-12(22-2)7-5-11)16-14-10
-13(23-3)8-9-15(14)19-17(18)20-16/h4-10H,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LAOMLJLRPLJTOW-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "329.0931045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H16ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "329.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=C2C=C(C=C3)OC)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=C2C=C(C=C3)OC)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 { 475, 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 "329.0931045"
}
},
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
}
}
}