PC-Compounds ::= {
{
id {
id cid 69668855
},
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
cl,
cl,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
25,
27,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35
},
aid2 {
34,
36,
9,
20,
21,
22,
23,
31,
13,
14,
17,
15,
16,
18,
18,
20,
21,
18,
26,
29,
28,
30,
56,
28,
29,
15,
37,
38,
16,
39,
40,
41,
42,
43,
44,
19,
45,
46,
47,
48,
49,
50,
51,
52,
53,
23,
24,
27,
26,
54,
26,
27,
28,
55,
57,
32,
33,
58,
59,
60,
34,
61,
35,
62,
36,
36,
63
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 96264, 10, -4 },
{ 113699, 10, -4 },
{ 2, 10, 0 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 57076, 10, -4 },
{ 42213, 10, -4 },
{ 35827, 10, -4 },
{ 25, 10, -1 },
{ 79407, 10, -4 },
{ 79292, 10, -4 },
{ 88468, 10, -4 },
{ 47565, 10, -4 },
{ 59155, 10, -4 },
{ 40134, 10, -4 },
{ 51724, 10, -4 },
{ 64507, 10, -4 },
{ 34782, 10, -4 },
{ 62428, 10, -4 },
{ 26691, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 79407, 10, -4 },
{ 88468, 10, -4 },
{ 87893, 10, -4 },
{ 44487, 10, -4 },
{ 87778, 10, -4 },
{ 96611, 10, -4 },
{ 9638, 10, -3 },
{ 105213, 10, -4 },
{ 105097, 10, -4 },
{ 50476, 10, -4 },
{ 4268, 10, -3 },
{ 6244, 10, -3 },
{ 64904, 10, -4 },
{ 36848, 10, -4 },
{ 34385, 10, -4 },
{ 48813, 10, -4 },
{ 56609, 10, -4 },
{ 67793, 10, -4 },
{ 70256, 10, -4 },
{ 68493, 10, -4 },
{ 61139, 10, -4 },
{ 56364, 10, -4 },
{ 21675, 10, -4 },
{ 29791, 10, -4 },
{ 50593, 10, -4 },
{ 46608, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 73887, 10, -4 },
{ 93825, 10, -4 },
{ 38287, 10, -4 },
{ 44487, 10, -4 },
{ 50687, 10, -4 },
{ 82373, 10, -4 },
{ 96683, 10, -4 },
{ 110618, 10, -4 }
},
y {
{ -61018, 10, -4 },
{ -51219, 10, -4 },
{ 1789, 10, -3 },
{ -474, 10, -4 },
{ -20474, 10, -4 },
{ 44545, 10, -4 },
{ 31163, 10, -4 },
{ 14526, 10, -4 },
{ 2655, 10, -3 },
{ -127, 10, -4 },
{ -3082, 10, -3 },
{ -15682, 10, -4 },
{ 47636, 10, -4 },
{ 34764, 10, -4 },
{ 40944, 10, -4 },
{ 28072, 10, -4 },
{ 51237, 10, -4 },
{ 24471, 10, -4 },
{ 61018, 10, -4 },
{ 10459, 10, -4 },
{ 9526, 10, -4 },
{ -5474, 10, -4 },
{ -15474, 10, -4 },
{ -474, 10, -4 },
{ -15474, 10, -4 },
{ -5474, 10, -4 },
{ -20474, 10, -4 },
{ -2082, 10, -3 },
{ -5266, 10, -4 },
{ -3592, 10, -3 },
{ -30474, 10, -4 },
{ -45919, 10, -4 },
{ -3102, 10, -3 },
{ -51019, 10, -4 },
{ -3612, 10, -3 },
{ -46119, 10, -4 },
{ 5311, 10, -3 },
{ 51453, 10, -4 },
{ 29506, 10, -4 },
{ 37086, 10, -4 },
{ 46202, 10, -4 },
{ 38622, 10, -4 },
{ 22598, 10, -4 },
{ 24255, 10, -4 },
{ 45979, 10, -4 },
{ 53559, 10, -4 },
{ 62307, 10, -4 },
{ 67083, 10, -4 },
{ 59729, 10, -4 },
{ 6815, 10, -4 },
{ 5089, 10, -4 },
{ 845, 10, -3 },
{ 15352, 10, -4 },
{ 5726, 10, -4 },
{ -26674, 10, -4 },
{ -33858, 10, -4 },
{ -2145, 10, -4 },
{ -30474, 10, -4 },
{ -36674, 10, -4 },
{ -30474, 10, -4 },
{ -48957, 10, -4 },
{ -2482, 10, -3 },
{ -33082, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
12,
12,
22,
22,
23,
24,
25,
25,
25,
30,
30,
32,
33,
34,
35
},
aid2 {
26,
29,
28,
29,
23,
24,
27,
26,
26,
27,
28,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 745, 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 8
},
{
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 1
},
{
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 8
},
{
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 '00000371E07BB0000600000000000000000000000001000000003C78
81000000000000B1F400001E02140000000C0EC19E2637F6F7D81400A003266364008288293127
A009DA603EEE988D6EE2C5FBDB9C342A6ED01BCAE827B0D0130E20404102020240044080820404
048008000000000000'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 "N-(3,4-dichlorophenyl)-7-[[3-(4-ethylpiperazin-1-yl)-5H-1,
2,4-oxadiazol-4-yl]methoxy]-6-methoxy-quinazolin-4-amine"
},
{
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 "N-(3,4-dichlorophenyl)-7-[[3-(4-ethyl-1-piperazinyl)-5H-1,
2,4-oxadiazol-4-yl]methoxy]-6-methoxy-4-quinazolinamine"
},
{
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 "N-(3,4-dichlorophenyl)-7-[[3-(4-ethylpiperazin-1-yl
)-5H-1,2,4-oxadiazol-4-yl]methoxy]-6-methoxyquinazolin-4-amine"
},
{
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 "N-(3,4-dichlorophenyl)-7-[[3-(4-ethylpiperazin-1-yl)-5H-1,
2,4-oxadiazol-4-yl]methoxy]-6-methoxyquinazolin-4-amine"
},
{
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 "N-(3,4-dichlorophenyl)-7-[[3-(4-ethylpiperazin-1-yl)-5H-1,
2,4-oxadiazol-4-yl]methoxy]-6-methoxy-quinazolin-4-amine"
},
{
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 "(3,4-dichlorophenyl)-[7-[[3-(4-ethylpiperazino)-5H-1,2,4-o
xadiazol-4-yl]methoxy]-6-methoxy-quinazolin-4-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H27Cl2N7O3/c1-3-31-6-8-32(9-7-31)24-30-36-15-3
3(24)14-35-22-12-20-17(11-21(22)34-2)23(28-13-27-20)29-16-4-5-18(25)19(26)10-1
6/h4-5,10-13H,3,6-9,14-15H2,1-2H3,(H,27,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IUFRDLKVBDIPIH-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 { 46, 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 "531.1552431"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27Cl2N7O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCN(CC1)C2=NOCN2COC3=C(C=C4C(=C3)N=CN=C4NC5=CC(=C(C=C5
)Cl)Cl)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCN(CC1)C2=NOCN2COC3=C(C=C4C(=C3)N=CN=C4NC5=CC(=C(C=C5
)Cl)Cl)OC"
},
{
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 { 876, 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 "531.1552431"
}
},
count {
heavy-atom 36,
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
}
}
}