PC-Compounds ::= {
{
id {
id cid 21002921
},
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
},
element {
o,
n,
n,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
20,
21,
21,
21
},
aid2 {
19,
21,
9,
10,
11,
6,
12,
13,
12,
17,
15,
17,
7,
8,
22,
9,
23,
24,
10,
25,
26,
27,
28,
29,
30,
31,
32,
33,
14,
34,
35,
36,
15,
16,
18,
19,
37,
38,
20,
39,
20,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 66535, 10, -4 },
{ 7052, 10, -3 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 96067, 10, -4 },
{ 92082, 10, -4 },
{ 95522, 10, -4 },
{ 103991, 10, -4 },
{ 101722, 10, -4 },
{ 5222, 10, -3 },
{ 49951, 10, -4 },
{ 58421, 10, -4 },
{ 46453, 10, -4 },
{ 7801, 10, -3 },
{ 46453, 10, -4 },
{ 31963, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ 4585, 10, -4 },
{ -20173, 10, -4 },
{ -5173, 10, -4 },
{ 9827, 10, -4 },
{ 24827, 10, -4 },
{ -10173, 10, -4 },
{ -20173, 10, -4 },
{ -5173, 10, -4 },
{ -25173, 10, -4 },
{ -10173, 10, -4 },
{ -25173, 10, -4 },
{ 4827, 10, -4 },
{ -10173, 10, -4 },
{ 9827, 10, -4 },
{ 19827, 10, -4 },
{ 448, 10, -3 },
{ 19827, 10, -4 },
{ 25173, 10, -4 },
{ 9619, 10, -4 },
{ 20035, 10, -4 },
{ 9552, 10, -4 },
{ -3973, 10, -4 },
{ -19097, 10, -4 },
{ -25999, 10, -4 },
{ -424, 10, -4 },
{ -424, 10, -4 },
{ -29923, 10, -4 },
{ -29923, 10, -4 },
{ -1125, 10, -3 },
{ -4347, 10, -4 },
{ -30543, 10, -4 },
{ -28273, 10, -4 },
{ -19804, 10, -4 },
{ -4804, 10, -4 },
{ -13273, 10, -4 },
{ -15543, 10, -4 },
{ -172, 10, -3 },
{ 22927, 10, -4 },
{ 31373, 10, -4 },
{ 23156, 10, -4 },
{ 14933, 10, -4 },
{ 12631, 10, -4 },
{ 4171, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
12,
14,
14,
15,
16,
18,
19
},
aid2 {
12,
17,
15,
17,
14,
15,
16,
18,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 332, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BA0000000000000000000000000000000000000003C58
80000000000000B1F000001E00000000000C2CC19E0637F6F7081400A003266364008288293122
A009D8203E6C988C2EA2C4F9DB8434286CC013C8E827B0C0100E00400100000200000080020000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-methoxy-N-methyl-N-(1-methyl-4-piperidyl)quinazolin-4-am
ine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-methoxy-N-methyl-N-(1-methyl-4-piperidinyl)-4-quinazolin
amine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl
)quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)quinazolin-4-
amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)quinazolin-4-
amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6-methoxyquinazolin-4-yl)-methyl-(1-methyl-4-piperidyl)am
ine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H22N4O/c1-19-8-6-12(7-9-19)20(2)16-14-10-13(21
-3)4-5-15(14)17-11-18-16/h4-5,10-12H,6-9H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QKVOFEVDKXOTPG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 26, 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 "286.17936134"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H22N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "286.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCC(CC1)N(C)C2=NC=NC3=C2C=C(C=C3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCC(CC1)N(C)C2=NC=NC3=C2C=C(C=C3)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 415, 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 "286.17936134"
}
},
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 0,
covalent-unit 1,
tautomers -1
}
}
}