PC-Compounds ::= {
{
id {
id cid 9580508
},
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
},
element {
s,
s,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22
},
aid2 {
9,
11,
10,
18,
8,
8,
6,
17,
31,
15,
17,
22,
20,
10,
12,
14,
13,
15,
13,
23,
24,
16,
25,
26,
18,
27,
19,
28,
21,
29,
21,
22,
30,
32
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 15,
rtop 11,
rbottom 26,
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
},
conformers {
{
x {
{ 52463, 10, -4 },
{ 30827, 10, -4 },
{ 130881, 10, -4 },
{ 122221, 10, -4 },
{ 87579, 10, -4 },
{ 78919, 10, -4 },
{ 1049, 10, -2 },
{ 122221, 10, -4 },
{ 45772, 10, -4 },
{ 35827, 10, -4 },
{ 61599, 10, -4 },
{ 50772, 10, -4 },
{ 60554, 10, -4 },
{ 29136, 10, -4 },
{ 70259, 10, -4 },
{ 2, 10, 0 },
{ 9624, 10, -3 },
{ 21045, 10, -4 },
{ 9624, 10, -3 },
{ 11356, 10, -3 },
{ 1049, 10, -2 },
{ 11356, 10, -3 },
{ 4825, 10, -3 },
{ 65161, 10, -4 },
{ 30424, 10, -4 },
{ 70259, 10, -4 },
{ 14631, 10, -4 },
{ 16438, 10, -4 },
{ 9087, 10, -3 },
{ 1049, 10, -2 },
{ 87579, 10, -4 },
{ 11893, 10, -3 }
},
y {
{ -10967, 10, -4 },
{ -13242, 10, -4 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ -119, 10, -2 },
{ -69, 10, -2 },
{ -119, 10, -2 },
{ 81, 10, -2 },
{ -3536, 10, -4 },
{ -4581, 10, -4 },
{ -69, 10, -2 },
{ 5124, 10, -4 },
{ 3045, 10, -4 },
{ 285, 10, -3 },
{ -119, 10, -2 },
{ -1217, 10, -4 },
{ -69, 10, -2 },
{ -11162, 10, -4 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 10788, 10, -4 },
{ 7194, 10, -4 },
{ 8915, 10, -4 },
{ -181, 10, -2 },
{ 1883, 10, -4 },
{ -15311, 10, -4 },
{ 62, 10, -2 },
{ 143, 10, -2 },
{ -181, 10, -2 },
{ -1, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
7,
7,
9,
10,
11,
12,
14,
16,
17,
19,
20,
20
},
aid2 {
9,
11,
10,
18,
17,
22,
12,
14,
13,
13,
16,
18,
19,
21,
21,
22
}
}
}
}
}
},
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 { 418, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371C073B0006000000000000000000000000001224000002C00
0000000000000001F800001C041C0000000808C55204BDF1927A5008A500366767009384A9311A
307CD83838749A8860E2E09191942008609882E8C8271080800000000000000000000000000000
000000000000000000'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 "5-nitro-N-[(E)-[5-(2-thienyl)-2-thienyl]methyleneamino]pyr
idin-2-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-nitro-N-[(E)-(5-thiophen-2-yl-2-thiophenyl)methylideneam
ino]-2-pyridinamine"
},
{
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 "5-nitro-N-[(E)-(5-thiophen-2-ylthiophen-2-yl
)methylideneamino]pyridin-2-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 "5-nitro-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneam
ino]pyridin-2-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 "5-nitro-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneam
ino]pyridin-2-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 "(5-nitro-2-pyridyl)-[(E)-[5-(2-thienyl)-2-thienyl]methylen
eamino]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/C14H10N4O2S2/c19-18(20)10-3-6-14(15-8-10)17-16-9-
11-4-5-13(22-11)12-2-1-7-21-12/h1-9H,(H,15,17)/b16-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XDRGLXMDXCLMDW-CXUHLZMHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "330.02451792"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H10N4O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "330.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CSC(=C1)C2=CC=C(S2)C=NNC3=NC=C(C=C3)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CSC(=C1)C2=CC=C(S2)/C=N/NC3=NC=C(C=C3)[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 "2021.05.07"
},
value fval { 14, 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 "330.02451792"
}
},
count {
heavy-atom 22,
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
}
}
}