PC-Compounds ::= {
{
id {
id cid 9589687
},
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
},
element {
br,
o,
o,
o,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 3,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
9,
10,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
28
},
aid2 {
17,
24,
27,
9,
9,
11,
16,
12,
16,
8,
16,
37,
25,
27,
11,
12,
14,
13,
15,
18,
19,
17,
29,
20,
30,
20,
21,
31,
22,
32,
33,
23,
34,
23,
35,
36,
25,
26,
38,
28,
39,
28,
40
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 7,
right 25,
rtop 24,
rbottom 38,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 89372, 10, -4 },
{ 88092, 10, -4 },
{ 102105, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 9216, 10, -3 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 63961, 10, -4 },
{ 28641, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 28641, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 73192, 10, -4 },
{ 86282, 10, -4 },
{ 76282, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 41272, 10, -4 },
{ 69331, 10, -4 },
{ 23284, 10, -4 },
{ 41272, 10, -4 },
{ 69331, 10, -4 },
{ 55301, 10, -4 },
{ 77991, 10, -4 },
{ 86651, 10, -4 },
{ 67295, 10, -4 },
{ 72638, 10, -4 }
},
y {
{ -24048, 10, -4 },
{ 27071, 10, -4 },
{ 53807, 10, -4 },
{ 43626, 10, -4 },
{ -18807, 10, -4 },
{ -3807, 10, -4 },
{ -3807, 10, -4 },
{ 6193, 10, -4 },
{ 44672, 10, -4 },
{ -18807, 10, -4 },
{ -23807, 10, -4 },
{ -8807, 10, -4 },
{ -33807, 10, -4 },
{ -24154, 10, -4 },
{ -346, 10, -3 },
{ -8807, 10, -4 },
{ -19015, 10, -4 },
{ -38807, 10, -4 },
{ -38807, 10, -4 },
{ -8599, 10, -4 },
{ -48807, 10, -4 },
{ -48807, 10, -4 },
{ -53807, 10, -4 },
{ 21193, 10, -4 },
{ 11193, 10, -4 },
{ 27071, 10, -4 },
{ 36581, 10, -4 },
{ 36581, 10, -4 },
{ -30353, 10, -4 },
{ 2739, 10, -4 },
{ -35707, 10, -4 },
{ -35707, 10, -4 },
{ -5478, 10, -4 },
{ -51907, 10, -4 },
{ -51907, 10, -4 },
{ -60007, 10, -4 },
{ -6907, 10, -4 },
{ 8093, 10, -4 },
{ 25155, 10, -4 },
{ 41597, 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
},
aid1 {
2,
2,
5,
5,
6,
6,
10,
10,
10,
12,
13,
13,
14,
15,
17,
18,
19,
21,
22,
24,
26,
27
},
aid2 {
24,
27,
11,
16,
12,
16,
11,
12,
14,
15,
18,
19,
17,
20,
20,
21,
22,
23,
23,
26,
28,
28
}
}
}
}
}
},
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 { 568, 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 1
},
{
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 4
},
{
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 '00000371C07BB0000010000000000000000000000001200000003C60
80000000000000B1FC00001E005C000001AC0CC19E0431D4F67A5440A903B57377049288292D22
A42D9821366CFA8C2EB2C4FDDB8E3D28ECC81348EBB7BC80C00E00002010000200000000402000
040000000000000000'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 "6-bromo-N-[(E)-(5-nitro-2-furyl)methyleneamino]-4-phenyl-q
uinazolin-2-amine"
},
{
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 "6-bromo-N-[(E)-(5-nitro-2-furanyl)methylideneamino]-4-phen
yl-2-quinazolinamine"
},
{
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 "6-bromo-N-[(E)-(5-nitrofuran-2-yl)methyliden
eamino]-4-phenylquinazolin-2-amine"
},
{
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 "6-bromo-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-phen
ylquinazolin-2-amine"
},
{
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 "6-bromanyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-p
henyl-quinazolin-2-amine"
},
{
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 "(6-bromo-4-phenyl-quinazolin-2-yl)-[(E)-(5-nitro-2-furyl)m
ethyleneamino]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/C19H12BrN5O3/c20-13-6-8-16-15(10-13)18(12-4-2-1-3
-5-12)23-19(22-16)24-21-11-14-7-9-17(28-14)25(26)27/h1-11H,(H,22,23,24)/b21-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AMFHUDPQIPHXIT-SRZZPIQSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 54, 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 "437.01235"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H12BrN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C2=NC(=NC3=C2C=C(C=C3)Br)NN=CC4=CC=C(O4)[N+](
=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C2=NC(=NC3=C2C=C(C=C3)Br)N/N=C/C4=CC=C(O4)[N+
](=O)[O-]"
},
{
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 { 109, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "437.01235"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}