PC-Compounds ::= {
{
id {
id cid 67716628
},
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,
64,
65,
66,
67
},
element {
o,
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
18,
35,
19,
36,
26,
37,
28,
38,
8,
14,
15,
10,
11,
11,
12,
11,
39,
40,
10,
12,
16,
13,
17,
20,
21,
22,
24,
23,
25,
18,
41,
19,
42,
19,
26,
43,
27,
44,
29,
45,
30,
46,
31,
47,
32,
48,
28,
28,
49,
33,
50,
34,
51,
33,
52,
34,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 107282, 10, -4 },
{ 5532, 10, -3 },
{ 107282, 10, -4 },
{ 5532, 10, -3 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 84592, 10, -4 },
{ 7801, 10, -3 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 7801, 10, -3 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 112651, 10, -4 },
{ 49951, 10, -4 },
{ 112651, 10, -4 },
{ 49951, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 4046, 10, -3 },
{ 4666, 10, -3 },
{ 5286, 10, -3 },
{ 69541, 10, -4 },
{ 7801, 10, -3 },
{ 75741, 10, -4 }
},
y {
{ -2742, 10, -4 },
{ 17742, 10, -4 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -2847, 10, -4 },
{ 17847, 10, -4 },
{ 2292, 10, -4 },
{ 12708, 10, -4 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 2225, 10, -4 },
{ 27741, 10, -4 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ -9046, 10, -4 },
{ 24046, 10, -4 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 213, 10, -2 },
{ 213, 10, -2 },
{ -306, 10, -2 },
{ 537, 10, -2 },
{ 537, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 7606, 10, -4 },
{ 5304, 10, -4 },
{ -3156, 10, -4 },
{ 27718, 10, -4 },
{ 33941, 10, -4 },
{ 27765, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ -52869, 10, -4 },
{ -506, 10, -2 },
{ -42131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
9,
9,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
20,
21,
22,
23,
24,
25,
26,
27,
29,
30,
31,
32
},
aid2 {
10,
11,
11,
12,
10,
12,
16,
17,
20,
21,
22,
24,
23,
25,
18,
19,
19,
26,
27,
29,
30,
31,
32,
28,
28,
33,
34,
33,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 683, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
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 "2021.10.14"
},
value binary '00000371E07B38000000000000000000000000000000000000003C60
C1820000000000B1F400001E00000000000C0CC19F0633D6F7081400A003266264008288292122
A00998203EEC988D6EE2C4F9DB94342A6EC01BCAE827B0D0F30E20400102000240004080020400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-quinazolin-2-yl]
methyl]-N-phenyl-aniline"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-quinazolinyl]m
ethyl]-N-phenylaniline"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin
-2-yl]methyl]-N-phenylaniline"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]m
ethyl]-N-phenylaniline"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-quinazolin-2-yl]
methyl]-N-phenyl-aniline"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-quinazolin-2-yl]met
hyl-diphenyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H29N3O4/c1-35-26-16-15-21(17-27(26)36-2)31-24-
18-28(37-3)29(38-4)19-25(24)32-30(33-31)20-34(22-11-7-5-8-12-22)23-13-9-6-10-1
4-23/h5-19H,20H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AOCIKYWWWJITMH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 63, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "507.21580641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H29N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "507.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C(C=C1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)CN(C4=CC=CC=C
4)C5=CC=CC=C5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C(C=C1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)CN(C4=CC=CC=C
4)C5=CC=CC=C5)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 659, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "507.21580641"
}
},
count {
heavy-atom 38,
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
}
}
}