PC-Compounds ::= {
{
id {
id cid 46496025
},
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 {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
20,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
19,
20,
8,
8,
17,
20,
35,
7,
11,
19,
36,
14,
21,
25,
11,
12,
13,
18,
15,
26,
16,
27,
15,
16,
28,
29,
19,
30,
31,
32,
33,
34,
21,
22,
23,
37,
24,
38,
25,
39,
40
},
order {
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 7,
right 11,
rtop 18,
rbottom 10,
parity opposite,
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 {
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ -25, 10, -2 },
{ 325, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -425, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ 7869, 10, -4 },
{ 56, 10, -2 },
{ -2869, 10, -4 },
{ 144, 10, -2 },
{ -87, 10, -2 },
{ 456, 10, -2 },
{ 537, 10, -2 },
{ 456, 10, -2 },
{ 294, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
12,
13,
14,
14,
21,
22,
23,
24
},
aid2 {
21,
25,
12,
13,
15,
16,
15,
16,
22,
23,
24,
25
}
}
}
}
}
},
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 { 523, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
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 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 "2021.10.14"
},
value binary '00000371C07BB8000000000000000000000000000000000000003C40
0000000000000001C000001E001C0000000C08C19E043EC092FA5000A903357757009280203702
203AD8A1B864DA0860F2C095B1942108609E00C8C9871888800E08000000000000001000000000
000000000000000000'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 "N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazino]-2-oxo
-ethyl]pyridine-2-carboxamide"
},
{
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 "N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-ox
oethyl]-2-pyridinecarboxamide"
},
{
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 "N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hy
drazinyl]-2-oxoethyl]pyridine-2-carboxamide"
},
{
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 "N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-ox
oethyl]pyridine-2-carboxamide"
},
{
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 "N-[2-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-ox
idanylidene-ethyl]pyridine-2-carboxamide"
},
{
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 "N-[2-keto-2-[(N'Z)-N
'-[1-(4-nitrophenyl)ethylidene]hydrazino]ethyl]picolinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H15N5O4/c1-11(12-5-7-13(8-6-12)21(24)25)19-20-
15(22)10-18-16(23)14-4-2-3-9-17-14/h2-9H,10H2,1H3,(H,18,23)(H,20,22)/b19-11-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DGRCVFXXVKGBKP-ODLFYWEKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "341.11240398"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H15N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "341.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=NNC(=O)CNC(=O)C1=CC=CC=N1)C2=CC=C(C=C2)[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 "C/C(=N/NC(=O)CNC(=O)C1=CC=CC=N1)/C2=CC=C(C=C2)[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 { 129, 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 "341.11240398"
}
},
count {
heavy-atom 25,
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
}
}
}