PC-Compounds ::= {
{
id {
id cid 68863377
},
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
},
element {
br,
o,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
31,
31,
31
},
aid2 {
30,
22,
29,
23,
31,
11,
12,
14,
13,
15,
16,
15,
20,
18,
20,
9,
10,
13,
32,
11,
33,
34,
12,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
17,
46,
47,
48,
18,
19,
21,
22,
49,
24,
23,
50,
23,
25,
26,
27,
51,
28,
52,
30,
53,
30,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
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,
double,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 2, 10, 0 },
{ 98622, 10, -4 },
{ 28718, 10, -4 },
{ 7801, 10, -3 },
{ 87407, 10, -4 },
{ 83422, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 57875, 10, -4 },
{ 6186, 10, -3 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 66441, 10, -4 },
{ 72641, 10, -4 },
{ 78841, 10, -4 },
{ 5222, 10, -3 },
{ 49951, 10, -4 },
{ 58421, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 }
},
y {
{ 45, 10, -1 },
{ 9758, 10, -4 },
{ 30242, 10, -4 },
{ -35, 10, -1 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -5, 10, -1 },
{ -45, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 9653, 10, -4 },
{ 25, 10, -1 },
{ 30347, 10, -4 },
{ 14792, 10, -4 },
{ 25208, 10, -4 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 14725, 10, -4 },
{ 4, 10, 0 },
{ 40241, 10, -4 },
{ -119, 10, -2 },
{ -21077, 10, -4 },
{ -14174, 10, -4 },
{ -14174, 10, -4 },
{ -21077, 10, -4 },
{ -35826, 10, -4 },
{ -28923, 10, -4 },
{ -28923, 10, -4 },
{ -35826, 10, -4 },
{ -6077, 10, -4 },
{ 826, 10, -4 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ 369, 10, -4 },
{ -81, 10, -2 },
{ -10369, 10, -4 },
{ 3454, 10, -4 },
{ 36546, 10, -4 },
{ 431, 10, -2 },
{ 188, 10, -2 },
{ 512, 10, -2 },
{ 269, 10, -2 },
{ 20106, 10, -4 },
{ 17804, 10, -4 },
{ 9344, 10, -4 },
{ 40218, 10, -4 },
{ 46441, 10, -4 },
{ 40265, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
15,
17,
17,
18,
19,
21,
22,
24,
24,
25,
26,
27,
28
},
aid2 {
15,
20,
18,
20,
17,
18,
19,
21,
22,
23,
23,
25,
26,
27,
28,
30,
30
}
}
}
}
}
},
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 { 554, 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 6
},
{
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 6
},
{
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 '00000371E07BB0000010000000000000000000000000000000003C78
81000000000000B1F400001E0040000001AD0CC19F0633F6F7081400A003266264008288292122
A40998203EECB88D2EA2C4F9DB84342A6EC01BCAEA37B0D0130E22400102000240004480020400
048000000000000000'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-(4-bromophenyl)-6,7-dimethoxy-N-methyl-N-[(1-methyl-4-pi
peridyl)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-(4-bromophenyl)-6,7-dimethoxy-N-methyl-N-[(1-methyl-4-pi
peridinyl)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-(4-bromophenyl)-6,7-dimethoxy-N-methyl-N-[
(1-methylpiperidin-4-yl)methyl]quinazolin-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-(4-bromophenyl)-6,7-dimethoxy-N-methyl-N-[(1-methylpiper
idin-4-yl)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-(4-bromophenyl)-6,7-dimethoxy-N-methyl-N-[(1-methylpiper
idin-4-yl)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-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-methyl-[
(1-methyl-4-piperidyl)methyl]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/C24H29BrN4O2/c1-28-11-9-16(10-12-28)15-29(2)24-19
-13-21(30-3)22(31-4)14-20(19)26-23(27-24)17-5-7-18(25)8-6-17/h5-8,13-14,16H,9-
12,15H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WBPGQYAMMFAONM-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 { 51, 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 "484.14739"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H29BrN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "485.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCC(CC1)CN(C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)
Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCC(CC1)CN(C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)
Br"
},
{
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 { 507, 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 "484.14739"
}
},
count {
heavy-atom 31,
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
}
}
}