PC-Compounds ::= {
{
id {
id cid 69231596
},
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,
44,
45,
46,
47
},
element {
o,
n,
n,
n,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
21,
24,
6,
10,
6,
12,
10,
13,
34,
6,
7,
8,
9,
25,
26,
27,
28,
29,
30,
31,
32,
33,
11,
12,
14,
15,
16,
35,
36,
17,
37,
18,
38,
19,
20,
18,
39,
40,
21,
41,
22,
42,
23,
23,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
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,
44,
45,
46,
47
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 58981, 10, -4 },
{ 68981, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 75741, 10, -4 },
{ 7801, 10, -3 },
{ 69541, 10, -4 },
{ 6435, 10, -3 },
{ 55881, 10, -4 },
{ 53612, 10, -4 },
{ 63612, 10, -4 },
{ 72081, 10, -4 },
{ 7435, 10, -3 },
{ 41291, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 6935, 10, -3 },
{ 41291, 10, -4 },
{ 41291, 10, -4 },
{ 55321, 10, -4 },
{ 66441, 10, -4 },
{ 72641, 10, -4 },
{ 78841, 10, -4 }
},
y {
{ -3183, 10, -3 },
{ 1817, 10, -3 },
{ 3317, 10, -3 },
{ 317, 10, -3 },
{ 3317, 10, -3 },
{ 2817, 10, -3 },
{ 3817, 10, -3 },
{ 4183, 10, -3 },
{ 2451, 10, -3 },
{ 1317, 10, -3 },
{ 1817, 10, -3 },
{ 2817, 10, -3 },
{ -183, 10, -3 },
{ 12823, 10, -4 },
{ 33516, 10, -4 },
{ -1183, 10, -3 },
{ 17962, 10, -4 },
{ 28378, 10, -4 },
{ -1683, 10, -3 },
{ -1683, 10, -3 },
{ -2683, 10, -3 },
{ -2683, 10, -3 },
{ -3183, 10, -3 },
{ -4183, 10, -3 },
{ 328, 10, -2 },
{ 4127, 10, -3 },
{ 43539, 10, -4 },
{ 4493, 10, -3 },
{ 472, 10, -2 },
{ 3873, 10, -3 },
{ 2141, 10, -3 },
{ 1914, 10, -3 },
{ 2761, 10, -3 },
{ 7, 10, -3 },
{ -2907, 10, -4 },
{ 3996, 10, -4 },
{ 6624, 10, -4 },
{ 39716, 10, -4 },
{ 14841, 10, -4 },
{ 31499, 10, -4 },
{ -1373, 10, -3 },
{ -1373, 10, -3 },
{ -2993, 10, -3 },
{ -3803, 10, -3 },
{ -4183, 10, -3 },
{ -4803, 10, -3 },
{ -4183, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
10,
11,
11,
12,
14,
15,
16,
16,
17,
19,
20,
21,
22
},
aid2 {
6,
10,
6,
12,
11,
12,
14,
15,
17,
18,
19,
20,
18,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 395, 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 5
},
{
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
80000000000000B1F400001E00100000000E0CC19F0633F6F6C81400A003266264008288292122
A00998A03E6C988C2EA2C4F9DB8434286CC013C8E827B0C0100E00000100000200000000020000
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 "2-tert-butyl-N-[(3-methoxyphenyl)methyl]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 "2-tert-butyl-N-[(3-methoxyphenyl)methyl]-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 "2-tert-butyl-N-[(3-methoxyphenyl)methyl]quin
azolin-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 "2-tert-butyl-N-[(3-methoxyphenyl)methyl]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 "2-tert-butyl-N-[(3-methoxyphenyl)methyl]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 "(2-tert-butylquinazolin-4-yl)-m-anisyl-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/C20H23N3O/c1-20(2,3)19-22-17-11-6-5-10-16(17)18(2
3-19)21-13-14-8-7-9-15(12-14)24-4/h5-12H,13H2,1-4H3,(H,21,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BMKOKYIHIQNGTM-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "321.184112366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H23N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "321.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C1=NC2=CC=CC=C2C(=N1)NCC3=CC(=CC=C3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C1=NC2=CC=CC=C2C(=N1)NCC3=CC(=CC=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 { 47, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "321.184112366"
}
},
count {
heavy-atom 24,
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
}
}
}