PC-Compounds ::= {
{
id {
id cid 68861911
},
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
},
element {
br,
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,
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,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
29,
29,
29
},
aid2 {
28,
20,
27,
21,
29,
7,
13,
14,
13,
18,
16,
18,
8,
9,
30,
10,
31,
32,
11,
33,
34,
12,
35,
36,
12,
37,
38,
39,
40,
15,
41,
42,
43,
16,
17,
19,
20,
44,
22,
21,
45,
21,
23,
24,
25,
46,
26,
47,
28,
48,
28,
49,
50,
51,
52,
53,
54,
55
},
order {
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,
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
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 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 },
{ 72641, 10, -4 },
{ 66535, 10, -4 },
{ 7052, 10, -3 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 96067, 10, -4 },
{ 92082, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 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 {
{ 325, 10, -2 },
{ -2742, 10, -4 },
{ 17742, 10, -4 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -2847, 10, -4 },
{ 125, 10, -2 },
{ 17847, 10, -4 },
{ 2292, 10, -4 },
{ 12708, 10, -4 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 2225, 10, -4 },
{ 275, 10, -2 },
{ 27741, 10, -4 },
{ -113, 10, -2 },
{ -26423, 10, -4 },
{ -33326, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ -18577, 10, -4 },
{ -11674, 10, -4 },
{ -33326, 10, -4 },
{ -26423, 10, -4 },
{ -12131, 10, -4 },
{ -206, 10, -2 },
{ -22869, 10, -4 },
{ -9046, 10, -4 },
{ 24046, 10, -4 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ 387, 10, -2 },
{ 144, 10, -2 },
{ 7606, 10, -4 },
{ 5304, 10, -4 },
{ -3156, 10, -4 },
{ 27718, 10, -4 },
{ 33941, 10, -4 },
{ 27765, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
13,
15,
15,
16,
17,
19,
20,
22,
22,
23,
24,
25,
26
},
aid2 {
13,
18,
16,
18,
15,
16,
17,
19,
20,
21,
21,
23,
24,
25,
26,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 51, 10, 1 }
},
{
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 5
},
{
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 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 '00000371E07B30000010000000000000000000000000000000003C60
C1000000000000B1F400001E0040000001AC2CC19F0633F6F7081400A003266264008288292122
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)-N-cyclohexyl-6,7-dimethoxy-N-methyl-quin
azolin-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)-N-cyclohexyl-6,7-dimethoxy-N-methyl-4-qu
inazolinamine"
},
{
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)-N-cyclohexyl-6,7-dimethoxy-N-methylquinazolin-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)-N-cyclohexyl-6,7-dimethoxy-N-methylquina
zolin-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)-N-cyclohexyl-6,7-dimethoxy-N-methyl-quin
azolin-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]-cyclohex
yl-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/C23H26BrN3O2/c1-27(17-7-5-4-6-8-17)23-18-13-20(28
-2)21(29-3)14-19(18)25-22(26-23)15-9-11-16(24)12-10-15/h9-14,17H,4-8H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VWEHBXCUOPZTJE-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 { 61, 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 "455.12084"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H26BrN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C1CCCCC1)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 "CN(C1CCCCC1)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 { 475, 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 "455.12084"
}
},
count {
heavy-atom 29,
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
}
}
}