PC-Compounds ::= {
{
id {
id cid 68649034
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
9,
21,
5,
7,
10,
5,
13,
8,
13,
6,
8,
11,
9,
12,
14,
15,
23,
24,
25,
16,
26,
17,
27,
20,
18,
28,
19,
29,
18,
30,
19,
31,
32,
33,
34,
35,
36,
22,
37,
38,
39,
40,
41
},
order {
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 29132, 10, -4 },
{ 63981, 10, -4 },
{ 29132, 10, -4 },
{ 63981, 10, -4 },
{ 14643, 10, -4 },
{ 7801, 10, -3 },
{ 14643, 10, -4 },
{ 7801, 10, -3 },
{ 67081, 10, -4 },
{ 6935, 10, -3 },
{ 60881, 10, -4 },
{ 48781, 10, -4 },
{ 52766, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 }
},
y {
{ -17673, 10, -4 },
{ 2327, 10, -4 },
{ 17327, 10, -4 },
{ 32327, 10, -4 },
{ 12327, 10, -4 },
{ 17327, 10, -4 },
{ -2673, 10, -4 },
{ 27327, 10, -4 },
{ -12673, 10, -4 },
{ -2673, 10, -4 },
{ 1198, 10, -3 },
{ 2327, 10, -4 },
{ 27327, 10, -4 },
{ 32673, 10, -4 },
{ -17673, 10, -4 },
{ 17118, 10, -4 },
{ -2673, 10, -4 },
{ 27535, 10, -4 },
{ -12673, 10, -4 },
{ 32327, 10, -4 },
{ -27673, 10, -4 },
{ -32673, 10, -4 },
{ 2696, 10, -4 },
{ -5773, 10, -4 },
{ -8043, 10, -4 },
{ 578, 10, -3 },
{ 8527, 10, -4 },
{ 38873, 10, -4 },
{ -23873, 10, -4 },
{ 13998, 10, -4 },
{ 427, 10, -4 },
{ 30656, 10, -4 },
{ -15773, 10, -4 },
{ 26957, 10, -4 },
{ 35427, 10, -4 },
{ 37696, 10, -4 },
{ -33499, 10, -4 },
{ -26597, 10, -4 },
{ -27304, 10, -4 },
{ -35773, 10, -4 },
{ -38043, 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,
9,
11,
12,
14,
15,
16,
17
},
aid2 {
5,
13,
8,
13,
6,
8,
11,
9,
12,
14,
15,
16,
17,
18,
19,
18,
19
}
}
}
}
}
},
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 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 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 '00000371E07B20000000000000000000000000000000000000003C60
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/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"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OVVOVNOPXSOGDH-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 { 43, 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 "293.152812238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H19N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "293.4"
},
{
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"
},
{
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"
},
{
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 "293.152812238"
}
},
count {
heavy-atom 22,
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
}
}
}