PC-Compounds ::= {
{
id {
id cid 69895436
},
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
},
element {
br,
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,
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,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
14,
14,
15,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31
},
aid2 {
26,
8,
10,
9,
11,
14,
25,
16,
18,
19,
15,
20,
16,
20,
9,
14,
32,
33,
34,
11,
13,
17,
13,
15,
16,
35,
36,
37,
17,
38,
21,
22,
23,
24,
39,
26,
40,
27,
41,
28,
42,
29,
43,
47,
48,
49,
30,
30,
44,
31,
45,
31,
46,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 9,
bottom 14,
below 32,
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,
51
},
conformers {
{
x {
{ 124744, 10, -4 },
{ 55022, 10, -4 },
{ 55022, 10, -4 },
{ 28641, 10, -4 },
{ 90106, 10, -4 },
{ 90221, 10, -4 },
{ 99282, 10, -4 },
{ 45961, 10, -4 },
{ 45961, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 81282, 10, -4 },
{ 72622, 10, -4 },
{ 3732, 10, -3 },
{ 81282, 10, -4 },
{ 90221, 10, -4 },
{ 72622, 10, -4 },
{ 98707, 10, -4 },
{ 81388, 10, -4 },
{ 99282, 10, -4 },
{ 107425, 10, -4 },
{ 98592, 10, -4 },
{ 72786, 10, -4 },
{ 81273, 10, -4 },
{ 2, 10, 0 },
{ 116027, 10, -4 },
{ 107194, 10, -4 },
{ 64069, 10, -4 },
{ 72555, 10, -4 },
{ 115911, 10, -4 },
{ 63953, 10, -4 },
{ 45997, 10, -4 },
{ 39853, 10, -4 },
{ 43871, 10, -4 },
{ 72622, 10, -4 },
{ 41324, 10, -4 },
{ 33353, 10, -4 },
{ 72622, 10, -4 },
{ 104639, 10, -4 },
{ 107497, 10, -4 },
{ 93187, 10, -4 },
{ 72858, 10, -4 },
{ 86606, 10, -4 },
{ 107122, 10, -4 },
{ 58736, 10, -4 },
{ 72483, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 },
{ 121244, 10, -4 },
{ 58548, 10, -4 }
},
y {
{ 5647, 10, -4 },
{ -4753, 10, -4 },
{ -25446, 10, -4 },
{ -9824, 10, -4 },
{ 5247, 10, -4 },
{ -25446, 10, -4 },
{ -9891, 10, -4 },
{ -9891, 10, -4 },
{ -20307, 10, -4 },
{ -10099, 10, -4 },
{ -20099, 10, -4 },
{ -10099, 10, -4 },
{ -5099, 10, -4 },
{ -4858, 10, -4 },
{ -20099, 10, -4 },
{ -4753, 10, -4 },
{ -25099, 10, -4 },
{ 10347, 10, -4 },
{ 10146, 10, -4 },
{ -20307, 10, -4 },
{ 5447, 10, -4 },
{ 20346, 10, -4 },
{ 5047, 10, -4 },
{ 20146, 10, -4 },
{ -4791, 10, -4 },
{ 10547, 10, -4 },
{ 25446, 10, -4 },
{ 9946, 10, -4 },
{ 25045, 10, -4 },
{ 20546, 10, -4 },
{ 19945, 10, -4 },
{ -3691, 10, -4 },
{ -19246, 10, -4 },
{ -26144, 10, -4 },
{ 1101, 10, -4 },
{ -124, 10, -4 },
{ -93, 10, -4 },
{ -31299, 10, -4 },
{ -23428, 10, -4 },
{ -752, 10, -4 },
{ 23384, 10, -4 },
{ -1153, 10, -4 },
{ 23308, 10, -4 },
{ 31645, 10, -4 },
{ 6784, 10, -4 },
{ 31245, 10, -4 },
{ 566, 10, -4 },
{ -167, 10, -3 },
{ -10148, 10, -4 },
{ 23708, 10, -4 },
{ 22983, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
10,
10,
11,
12,
12,
12,
15,
18,
18,
19,
19,
21,
22,
23,
24,
26,
27,
28,
29
},
aid2 {
15,
20,
16,
20,
14,
11,
13,
17,
13,
15,
16,
17,
21,
22,
23,
24,
26,
27,
28,
29,
30,
30,
31,
31
}
}
}
}
}
},
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 { 578, 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 0
},
{
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 5
},
{
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 '00000371E07B30000010000000000000000000000000000000003C68
C1020000000000B1F400001E0040000001AC1CA19E0637F6F7081400A003266364008288293122
A409D8203EECB88D2EE2C4F9DB863C2AEFC01BCAEA37B0D0130E20400102010240004080020402
048000000000000000'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-bromophenyl)-7-(methoxymethyl)-N-phenyl-7,8-dihydro-[
1,4]dioxino[2,3-g]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-bromophenyl)-7-(methoxymethyl)-N-phenyl-7,8-dihydro-[
1,4]dioxino[2,3-g]quinazolin-4-amine"
},
{
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-bromophenyl)-7-(methoxymethyl)-N-phenyl
-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-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-bromophenyl)-7-(methoxymethyl)-N-phenyl-7,8-dihydro-[
1,4]dioxino[2,3-g]quinazolin-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-bromophenyl)-7-(methoxymethyl)-N-phenyl-7,8-dihydro-[
1,4]dioxino[2,3-g]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-bromophenyl)-[7-(methoxymethyl)-7,8-dihydro-[1,4]dioxin
o[2,3-g]quinazolin-4-yl]-phenyl-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/C24H20BrN3O3/c1-29-13-19-14-30-22-12-21-20(11-23(
22)31-19)24(27-15-26-21)28(17-7-3-2-4-8-17)18-9-5-6-16(25)10-18/h2-12,15,19H,1
3-14H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XFWAQIDDWVVCCY-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 { 54, 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 "477.06880"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H20BrN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "478.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCC1COC2=C(O1)C=C3C(=C2)N=CN=C3N(C4=CC=CC=C4)C5=CC(=CC=C5
)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCC1COC2=C(O1)C=C3C(=C2)N=CN=C3N(C4=CC=CC=C4)C5=CC(=CC=C5
)Br"
},
{
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 { 567, 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 "477.06880"
}
},
count {
heavy-atom 31,
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
}
}
}