PC-Compounds ::= {
{
id {
id cid 68518539
},
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,
48,
49,
50
},
element {
o,
o,
n,
n,
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,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
23,
23,
24,
24,
26,
26,
26,
27,
27,
27
},
aid2 {
25,
27,
22,
8,
12,
15,
8,
11,
10,
11,
13,
22,
35,
17,
46,
47,
9,
10,
14,
16,
13,
18,
19,
28,
29,
20,
30,
31,
32,
33,
21,
34,
22,
26,
36,
23,
37,
24,
38,
21,
39,
40,
25,
41,
25,
42,
43,
44,
45,
48,
49,
50
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 7,
top 22,
bottom 26,
below 36,
parity any,
type tetrahedral
}
},
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,
48,
49,
50
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 29132, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 29132, 10, -4 },
{ 58612, 10, -4 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 63981, 10, -4 },
{ 7801, 10, -3 },
{ 67081, 10, -4 },
{ 58612, 10, -4 },
{ 60881, 10, -4 },
{ 81301, 10, -4 },
{ 86671, 10, -4 },
{ 75101, 10, -4 },
{ 81301, 10, -4 },
{ 87501, 10, -4 }
},
y {
{ -381, 10, -2 },
{ 219, 10, -2 },
{ -181, 10, -2 },
{ -31, 10, -2 },
{ 119, 10, -2 },
{ 219, 10, -2 },
{ 419, 10, -2 },
{ -81, 10, -2 },
{ -31, 10, -2 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ -231, 10, -2 },
{ 119, 10, -2 },
{ -8447, 10, -4 },
{ -231, 10, -2 },
{ 12247, 10, -4 },
{ 369, 10, -2 },
{ -331, 10, -2 },
{ -181, 10, -2 },
{ -3308, 10, -4 },
{ 7108, 10, -4 },
{ 269, 10, -2 },
{ -381, 10, -2 },
{ -231, 10, -2 },
{ -331, 10, -2 },
{ 419, 10, -2 },
{ -481, 10, -2 },
{ 6074, 10, -4 },
{ 12977, 10, -4 },
{ -14646, 10, -4 },
{ -17731, 10, -4 },
{ -262, 10, -2 },
{ -28469, 10, -4 },
{ 18446, 10, -4 },
{ 25, 10, -1 },
{ 338, 10, -2 },
{ -362, 10, -2 },
{ -119, 10, -2 },
{ -6429, 10, -4 },
{ 10229, 10, -4 },
{ -443, 10, -2 },
{ -2, 10, 0 },
{ 47269, 10, -4 },
{ 45, 10, -1 },
{ 36531, 10, -4 },
{ 481, 10, -2 },
{ 388, 10, -2 },
{ -481, 10, -2 },
{ -543, 10, -2 },
{ -481, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
8,
9,
9,
10,
12,
12,
14,
16,
17,
18,
19,
20,
23,
24
},
aid2 {
8,
11,
10,
11,
9,
10,
14,
16,
18,
19,
20,
21,
7,
23,
24,
21,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 483, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
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 "2021.05.07"
},
value binary '00000371E07BB0000000000000000000000000000000000000003C60
80000000000000B1F400001E00100000000C2CC19F0633F6F7C81400A803277274008288292122
A00998A1BE6C988C6EE2C4F9DB9434286CD613C8E827B0C0000E00400000000200000080000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N-[[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]
methyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N-[[4-(4-methoxy-N-methylanilino)-2-quinazolinyl]m
ethyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N-[[4-(4-methoxy-N-methylanilino)qui
nazolin-2-yl]methyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]m
ethyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-azanyl-N-[[4-[(4-methoxyphenyl)-methyl-amino]quinazolin-
2-yl]methyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N-[[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]
methyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H23N5O2/c1-13(21)20(26)22-12-18-23-17-7-5-4-6-
16(17)19(24-18)25(2)14-8-10-15(27-3)11-9-14/h4-11,13H,12,21H2,1-3H3,(H,22,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WVKBLCCZHVTLPT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "365.18517499"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NCC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NCC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 934, 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 "365.18517499"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}