PC-Compounds ::= {
{
id {
id cid 44601847
},
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
},
element {
br,
o,
o,
o,
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 5,
value -1
},
{
aid 8,
value 1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26,
28,
28,
29,
30,
31
},
aid2 {
30,
13,
15,
8,
8,
9,
9,
27,
14,
18,
11,
25,
27,
41,
29,
31,
14,
16,
17,
20,
22,
21,
32,
18,
33,
21,
20,
23,
25,
34,
35,
24,
36,
24,
37,
38,
39,
27,
28,
29,
30,
40,
42,
31,
43
},
order {
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single
}
},
stereo {
planar {
left 10,
ltop -1,
lbottom 11,
right 25,
rtop 19,
rbottom 39,
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,
41,
42,
43
},
conformers {
{
x {
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -475, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 425, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -425, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ 144, 10, -2 },
{ 63, 10, -2 },
{ 387, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ -6, 10, -2 },
{ -294, 10, -2 },
{ -156, 10, -2 },
{ -294, 10, -2 },
{ -537, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
15,
15,
16,
17,
18,
19,
19,
22,
23,
26,
26,
28,
30
},
aid2 {
29,
31,
14,
16,
17,
20,
22,
21,
18,
21,
20,
23,
24,
24,
28,
29,
30,
31
}
}
}
}
}
},
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 { 684, 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 8
},
{
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 1
},
{
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 '00000371C07BB8000010000000000000000000000000000000003C60
8000000000000001D000001E005C000001AC0CC19A043CC6927A5400A902357757009288203522
243AD8212F6CFA0E26FAC4F5DB8739A8E4C851C8EBD7B8C1100E00400100040010000080020008
002000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-bromo-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methyleneamin
o]pyridine-3-carboxamide"
},
{
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 "5-bromo-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneam
ino]-3-pyridinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-bromo-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl
]methylideneamino]pyridine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-bromo-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneam
ino]pyridine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-bromanyl-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methyliden
eamino]pyridine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-bromo-N-[(E)-[3-(2,4-dinitrophenoxy)benzylidene]amino]ni
cotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H12BrN5O6/c20-14-7-13(10-21-11-14)19(26)23-22-
9-12-2-1-3-16(6-12)31-18-5-4-15(24(27)28)8-17(18)25(29)30/h1-11H,(H,23,26)/b22
-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NXGVLZVLFRXGGW-LSFURLLWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 36, 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 "484.99710"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H12BrN5O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "486.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=CC(=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C=N
NC(=O)C3=CC(=CN=C3)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=CC(=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])/C=
N/NC(=O)C3=CC(=CN=C3)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 { 155, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "484.99710"
}
},
count {
heavy-atom 31,
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
}
}
}