PC-Compounds ::= {
{
id {
id cid 68649033
},
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 {
cl,
o,
n,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
43,
10,
22,
6,
8,
11,
6,
14,
9,
14,
7,
9,
12,
10,
13,
15,
16,
24,
25,
26,
17,
27,
18,
28,
21,
19,
29,
20,
30,
19,
31,
20,
32,
33,
34,
35,
36,
37,
23,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 83541, 10, -4 },
{ 32018, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 32018, 10, -4 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 14418, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 14418, 10, -4 },
{ 49338, 10, -4 },
{ 5357, 10, -4 },
{ 57998, 10, -4 },
{ 5357, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 20258, 10, -4 },
{ 17988, 10, -4 },
{ 26458, 10, -4 },
{ 1449, 10, -3 },
{ 49338, 10, -4 },
{ 1449, 10, -3 },
{ 49338, 10, -4 },
{ 0, 10, 0 },
{ 63368, 10, -4 },
{ 0, 10, 0 },
{ 63368, 10, -4 },
{ 52438, 10, -4 },
{ 54708, 10, -4 },
{ 46238, 10, -4 },
{ 34138, 10, -4 },
{ 38124, 10, -4 },
{ 20258, 10, -4 },
{ 17988, 10, -4 },
{ 26458, 10, -4 },
{ 93541, 10, -4 }
},
y {
{ 35936, 10, -4 },
{ 20369, 10, -4 },
{ 40369, 10, -4 },
{ 55369, 10, -4 },
{ 70369, 10, -4 },
{ 50369, 10, -4 },
{ 55369, 10, -4 },
{ 35369, 10, -4 },
{ 65369, 10, -4 },
{ 25369, 10, -4 },
{ 35369, 10, -4 },
{ 50023, 10, -4 },
{ 40369, 10, -4 },
{ 65369, 10, -4 },
{ 70716, 10, -4 },
{ 20369, 10, -4 },
{ 55161, 10, -4 },
{ 35369, 10, -4 },
{ 65578, 10, -4 },
{ 25369, 10, -4 },
{ 70369, 10, -4 },
{ 10369, 10, -4 },
{ 5369, 10, -4 },
{ 40739, 10, -4 },
{ 32269, 10, -4 },
{ 3, 10, 0 },
{ 43823, 10, -4 },
{ 46569, 10, -4 },
{ 76916, 10, -4 },
{ 14169, 10, -4 },
{ 5204, 10, -3 },
{ 38469, 10, -4 },
{ 68698, 10, -4 },
{ 22269, 10, -4 },
{ 65, 10, -1 },
{ 73469, 10, -4 },
{ 75739, 10, -4 },
{ 4543, 10, -4 },
{ 11446, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 35936, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
12,
13,
15,
16,
17,
18
},
aid2 {
6,
14,
9,
14,
7,
9,
12,
10,
13,
15,
16,
17,
18,
19,
20,
19,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 351, 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 4
},
{
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 1
},
{
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 4
},
{
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 '00000371E07B20000400000000000000000000000000000000003C60
80000000000000B1F400001E00000000000C0CA19F0633F6F7081400A003266264008288292122
A00998203F6C988E2EE2C4F9DB873C28ECC013D8E82790C0000E00000000000210000000000000
042000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-ethoxyphenyl)-N,2-dimethyl-quinazolin-4-amine;hydroch
loride"
},
{
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 "N-(2-ethoxyphenyl)-N,2-dimethyl-4-quinazolinamine;hydrochl
oride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-ethoxyphenyl)-N,2-dimethylquinazolin-4-
amine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-ethoxyphenyl)-N,2-dimethylquinazolin-4-amine;hydrochl
oride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-ethoxyphenyl)-N,2-dimethyl-quinazolin-4-amine;hydroch
loride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl-(2-methylquinazolin-4-yl)-o-phenetyl-amine;hydrochl
oride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H19N3O.ClH/c1-4-22-17-12-8-7-11-16(17)21(3)18-
14-9-5-6-10-15(14)19-13(2)20-18;/h5-12H,4H2,1-3H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DVWNXMBNBVRIQF-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 "329.1294900"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H20ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "329.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=CC=CC=C1N(C)C2=NC(=NC3=CC=CC=C32)C.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=CC=CC=C1N(C)C2=NC(=NC3=CC=CC=C32)C.Cl"
},
{
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 { 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 "329.1294900"
}
},
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 2,
tautomers -1
}
}
}